Generated by mdgx executing mdgx_fitting_bonds, for 9cis/trans chromophore. MASS L 12.01 ! unique type for C LA 12.01 ! unique type for CA LB 12.01 ! unique type for CB LG 12.01 ! unique type for CG LC 12.01 ! unique type for CD LD 12.01 ! unique type for CD LE 12.01 ! unique type for CE NL 14.01 ! unique type for N NZ 14.01 ! unique type for NZ OL 16.00 ! unique type for O R1 12.01 ! unique type for C1 R2 12.01 ! unique type for C2 R3 12.01 ! unique type for C3 R4 12.01 ! unique type for C4 R5 12.01 ! unique type for C5 R6 12.01 ! unique type for C6 R7 12.01 ! unique type for C7 R8 12.01 ! unique type for C8 R9 12.01 ! unique type for C9 RA 12.01 ! unique type for C10 RB 12.01 ! unique type for C11 RC 12.01 ! unique type for C12 RD 12.01 ! unique type for C13 RE 12.01 ! unique type for C14 RF 12.01 ! unique type for C15 RG 12.01 ! unique type for C16 RH 12.01 ! unique type for C17 RI 12.01 ! unique type for C18 RJ 12.01 ! unique type for C19 RK 12.01 ! unique type for C20 BOND NL-H 426.8028 1.0162 Fit by mdgx L -HC 346.7098 1.0930 Fit by mdgx LA-H1 338.6221 1.1100 Fit by mdgx LB-HC 366.8890 1.0758 Fit by mdgx LG-HC 334.2486 1.1108 Fit by mdgx LD-HC 338.6117 1.0972 Fit by mdgx LE-HP 351.9825 1.0890 Fit by mdgx RF-HA 371.2562 1.0606 Fit by mdgx RE-HA 371.2206 1.0968 Fit by mdgx RK-HC 356.2529 1.1100 Fit by mdgx RC-HA 370.2684 1.0792 Fit by mdgx RB-HA 369.2150 1.0896 Fit by mdgx RA-HA 370.6908 1.0967 Fit by mdgx RJ-HC 354.8543 1.0897 Fit by mdgx R8-HA 363.8498 1.1009 Fit by mdgx R7-HA 365.7867 1.0757 Fit by mdgx RI-HC 325.0520 1.1137 Fit by mdgx R4-HC 318.2765 1.1246 Fit by mdgx R3-HC 337.8613 1.0963 Fit by mdgx R2-HC 342.0748 1.1059 Fit by mdgx RG-HC 348.8212 1.0843 Fit by mdgx RH-HC 341.4025 1.0966 Fit by mdgx NL-LA 324.8670 1.4258 Fit by mdgx LA-LB 284.7696 1.5290 Fit by mdgx LA-L 288.4019 1.5347 Fit by mdgx LB-LG 301.7416 1.5210 Fit by mdgx LG-LD 295.7298 1.5041 Fit by mdgx LD-LE 295.2976 1.5349 Fit by mdgx LE-NZ 339.8687 1.5005 Fit by mdgx NZ-H 428.8020 0.9817 Fit by mdgx NZ-RF 490.6085 1.3420 Fit by mdgx RF-RE 429.0651 1.4122 Fit by mdgx RE-RD 547.9294 1.3918 Fit by mdgx RD-RK 299.6053 1.4939 Fit by mdgx RD-RC 428.4118 1.4309 Fit by mdgx RC-RB 550.7879 1.3766 Fit by mdgx RB-RA 428.6174 1.3980 Fit by mdgx RA-R9 549.2515 1.3563 Fit by mdgx R9-RJ 319.1907 1.4697 Fit by mdgx R9-R8 427.6380 1.4283 Fit by mdgx R8-R7 548.7094 1.3174 Fit by mdgx R7-R6 429.3807 1.4789 Fit by mdgx R6-R5 548.3661 1.3115 Fit by mdgx R6-R1 291.9545 1.5662 Fit by mdgx R5-RI 314.7533 1.4979 Fit by mdgx R5-R4 316.7791 1.4852 Fit by mdgx R4-R3 309.4102 1.5228 Fit by mdgx R3-R2 308.8226 1.5094 Fit by mdgx R2-R1 308.4750 1.5033 Fit by mdgx R1-RG 294.4744 1.5258 Fit by mdgx R1-RH 296.4695 1.5334 Fit by mdgx L -OL 591.0309 1.2141 Fit by mdgx ANGL OL-L -HC 64.1832 120.70 Fit by mdgx NL-LA-H1 130.6212 109.50 Fit by mdgx H -NL-LA 15.0650 118.04 Fit by mdgx HC-L -LA 47.7366 109.50 Fit by mdgx LA-LB-HC 68.4537 109.50 Fit by mdgx H1-LA-LB 91.3367 109.50 Fit by mdgx H1-LA-L 57.5827 109.50 Fit by mdgx LB-LG-HC 79.6901 109.50 Fit by mdgx HC-LB-HC 31.3902 109.50 Fit by mdgx HC-LB-LG 76.5499 109.50 Fit by mdgx LG-LD-HC 68.2410 109.50 Fit by mdgx HC-LG-HC 35.5596 109.50 Fit by mdgx HC-LG-LD 82.1086 109.50 Fit by mdgx LD-LE-HP 45.3307 109.50 Fit by mdgx HC-LD-HC 35.1436 109.50 Fit by mdgx HC-LD-LE 85.1538 109.50 Fit by mdgx HP-LE-HP 40.4953 109.50 Fit by mdgx HP-LE-NZ 55.8069 109.50 Fit by mdgx NZ-RF-HA 26.1950 119.10 Fit by mdgx RF-RE-HA 29.6545 119.70 Fit by mdgx HA-RF-RE 38.8058 119.70 Fit by mdgx HA-RE-RD 27.1672 119.70 Fit by mdgx RD-RK-HC 60.9332 109.50 Fit by mdgx RD-RC-HA 21.4170 119.70 Fit by mdgx HC-RK-HC 51.3552 109.50 Fit by mdgx RC-RB-HA 32.8744 119.70 Fit by mdgx HA-RC-RB 36.4978 119.70 Fit by mdgx RB-RA-HA 55.2628 119.70 Fit by mdgx HA-RB-RA 27.8049 119.70 Fit by mdgx HA-RA-R9 24.7211 119.70 Fit by mdgx R9-RJ-HC 32.8361 109.50 Fit by mdgx R9-R8-HA 33.9935 119.70 Fit by mdgx HC-RJ-HC 33.8361 109.50 Fit by mdgx R8-R7-HA 22.4320 119.70 Fit by mdgx HA-R8-R7 48.0929 119.70 Fit by mdgx HA-R7-R6 36.7396 119.70 Fit by mdgx R5-RI-HC 25.5441 109.50 Fit by mdgx R5-R4-HC 64.3683 109.50 Fit by mdgx HC-RI-HC 46.3070 109.50 Fit by mdgx R4-R3-HC 47.9383 109.50 Fit by mdgx HC-R4-HC 37.7447 109.50 Fit by mdgx HC-R4-R3 56.9539 109.50 Fit by mdgx R3-R2-HC 69.0257 109.50 Fit by mdgx HC-R3-HC 35.1349 109.50 Fit by mdgx HC-R3-R2 35.4486 109.50 Fit by mdgx HC-R2-HC 37.3963 109.50 Fit by mdgx HC-R2-R1 53.4525 109.50 Fit by mdgx R1-RG-HC 33.1968 109.50 Fit by mdgx R1-RH-HC 43.0791 109.50 Fit by mdgx HC-RG-HC 32.5033 109.50 Fit by mdgx HC-RH-HC 16.4059 109.50 Fit by mdgx NL-LA-LB 71.5665 109.70 Fit by mdgx NL-LA-L 96.2895 110.10 Fit by mdgx LA-LB-LG 50.9188 109.50 Fit by mdgx LA-L -OL 54.2262 120.40 Fit by mdgx LB-LA-L 73.3831 111.10 Fit by mdgx LB-LG-LD 31.7241 109.50 Fit by mdgx LG-LD-LE 30.1746 109.50 Fit by mdgx LD-LE-NZ 53.0022 111.20 Fit by mdgx LE-NZ-H 21.2385 118.40 Fit by mdgx LE-NZ-RF 37.3790 123.20 Fit by mdgx NZ-RF-RE 71.6641 122.90 Fit by mdgx H -NZ-RF 31.1439 120.00 Fit by mdgx RF-RE-RD 95.2431 122.90 Fit by mdgx RE-RD-RK 60.2344 119.70 Fit by mdgx RE-RD-RC 87.5330 122.90 Fit by mdgx RD-RC-RB 97.5650 122.90 Fit by mdgx RK-RD-RC 70.0328 119.70 Fit by mdgx RC-RB-RA 77.2046 122.90 Fit by mdgx RB-RA-R9 98.3543 122.90 Fit by mdgx RA-R9-RJ 52.7451 119.70 Fit by mdgx RA-R9-R8 78.6638 122.90 Fit by mdgx R9-R8-R7 78.4974 122.90 Fit by mdgx RJ-R9-R8 70.9083 119.70 Fit by mdgx R8-R7-R6 64.4190 122.90 Fit by mdgx R7-R6-R5 86.2291 122.90 Fit by mdgx R7-R6-R1 48.7179 119.70 Fit by mdgx R6-R5-RI 44.2240 119.70 Fit by mdgx R6-R5-R4 71.3832 119.70 Fit by mdgx R6-R1-R2 57.9885 111.10 Fit by mdgx R6-R1-RG 84.5453 111.10 Fit by mdgx R6-R1-RH 66.2120 111.10 Fit by mdgx R5-R6-R1 62.7417 119.70 Fit by mdgx R5-R4-R3 68.6735 111.10 Fit by mdgx RI-R5-R4 43.4471 119.70 Fit by mdgx R4-R3-R2 34.3569 109.50 Fit by mdgx R3-R2-R1 52.7358 109.50 Fit by mdgx R2-R1-RG 55.3001 109.50 Fit by mdgx R2-R1-RH 81.8735 109.50 Fit by mdgx RG-R1-RH 68.4933 109.50 Fit by mdgx DIHE HC-L -LA-LB 1 3.02729 0.0 3.0 , Fit by mdgx HC-L -LA-H1 1 1.92501 180.0 2.0 , Fit by mdgx NL-LA-L -HC 1 4.53613 180.0 2.0 , Fit by mdgx NL-LA-LB-HC 1 1.45603 0.0 3.0 , Fit by mdgx H -NL-LA-H1 1 -6.61343 180.0 2.0 , Fit by mdgx H -NL-LA-LB 1 -4.72788 180.0 2.0 , Fit by mdgx H -NL-LA-L 1 -8.32100 180.0 2.0 , Fit by mdgx LA-LB-LG-HC 1 2.39435 0.0 3.0 , Fit by mdgx H1-LA-LB-HC 1 -1.88557 0.0 3.0 , Fit by mdgx H1-LA-LB-LG 1 -0.02323 0.0 3.0 , Fit by mdgx H1-LA-L -OL 1 9.09531 0.0 -1.0 , Fit by mdgx H1-LA-L -OL 1 1.22084 180.0 3.0 , Fit by mdgx LB-LG-LD-HC 1 4.26329 0.0 3.0 , Fit by mdgx HC-LB-LA-L 1 1.48547 0.0 3.0 , Fit by mdgx HC-LB-LG-HC 1 -1.57411 0.0 3.0 , Fit by mdgx HC-LB-LG-LD 1 2.14487 0.0 3.0 , Fit by mdgx LG-LD-LE-HP 1 -3.11975 0.0 3.0 , Fit by mdgx HC-LG-LD-HC 1 -2.20890 0.0 3.0 , Fit by mdgx HC-LG-LD-LE 1 5.82653 0.0 3.0 , Fit by mdgx HC-LD-LE-HP 1 1.18926 0.0 3.0 , Fit by mdgx HC-LD-LE-NZ 1 2.51564 0.0 3.0 , Fit by mdgx LE-NZ-RF-HA 1 6.50151 180.0 2.0 , Fit by mdgx HP-LE-NZ-H 1 -2.66828 180.0 2.0 , Fit by mdgx HP-LE-NZ-RF 1 0.78773 180.0 2.0 , Fit by mdgx NZ-RF-RE-HA 1 4.76512 180.0 2.0 , Fit by mdgx H -NZ-RF-HA 1 3.77629 180.0 2.0 , Fit by mdgx HA-RF-RE-HA 1 9.37516 180.0 2.0 , Fit by mdgx HA-RF-RE-RD 1 6.64781 180.0 2.0 , Fit by mdgx RE-RD-RK-HC 1 -4.68637 180.0 2.0 , Fit by mdgx RE-RD-RC-HA 1 0.19686 180.0 2.0 , Fit by mdgx HA-RE-RD-RK 1 11.71946 180.0 2.0 , Fit by mdgx HA-RE-RD-RC 1 25.88680 180.0 2.0 , Fit by mdgx RD-RC-RB-HA 1 11.89246 180.0 2.0 , Fit by mdgx RK-RD-RC-HA 1 8.09561 180.0 2.0 , Fit by mdgx HC-RK-RD-RC 1 6.52009 180.0 2.0 , Fit by mdgx RC-RB-RA-HA 1 11.42848 180.0 2.0 , Fit by mdgx HA-RC-RB-HA 1 16.98498 180.0 2.0 , Fit by mdgx HA-RC-RB-RA 1 13.43345 180.0 2.0 , Fit by mdgx HA-RB-RA-HA 1 -3.30754 180.0 2.0 , Fit by mdgx HA-RB-RA-R9 1 2.37564 180.0 2.0 , Fit by mdgx RA-R9-RJ-HC 1 2.46830 180.0 2.0 , Fit by mdgx RA-R9-R8-HA 1 1.20601 180.0 2.0 , Fit by mdgx HA-RA-R9-RJ 1 18.53137 180.0 2.0 , Fit by mdgx HA-RA-R9-R8 1 8.25266 180.0 2.0 , Fit by mdgx R9-R8-R7-HA 1 29.98571 180.0 2.0 , Fit by mdgx RJ-R9-R8-HA 1 6.24239 180.0 2.0 , Fit by mdgx HC-RJ-R9-R8 1 -3.08574 180.0 2.0 , Fit by mdgx HA-R8-R7-HA 1 18.48239 180.0 2.0 , Fit by mdgx HA-R8-R7-R6 1 8.88646 180.0 2.0 , Fit by mdgx HA-R7-R6-R5 1 5.43083 180.0 2.0 , Fit by mdgx HA-R7-R6-R1 1 -4.09113 180.0 2.0 , Fit by mdgx R6-R5-RI-HC 1 -3.42140 180.0 2.0 , Fit by mdgx R6-R5-R4-HC 1 -3.08016 180.0 2.0 , Fit by mdgx R6-R1-R2-HC 1 -9.53343 0.0 3.0 , Fit by mdgx R6-R1-RG-HC 1 1.39793 0.0 3.0 , Fit by mdgx R6-R1-RH-HC 1 -2.36416 0.0 3.0 , Fit by mdgx R5-R4-R3-HC 1 -5.63222 0.0 3.0 , Fit by mdgx RI-R5-R4-HC 1 2.67320 180.0 2.0 , Fit by mdgx HC-RI-R5-R4 1 5.08105 180.0 2.0 , Fit by mdgx R4-R3-R2-HC 1 3.26166 0.0 3.0 , Fit by mdgx HC-R4-R3-HC 1 3.90802 0.0 3.0 , Fit by mdgx HC-R4-R3-R2 1 -7.56303 0.0 3.0 , Fit by mdgx HC-R3-R2-HC 1 0.99800 0.0 3.0 , Fit by mdgx HC-R3-R2-R1 1 1.40700 0.0 3.0 , Fit by mdgx R2-R1-RG-HC 1 -2.25335 0.0 3.0 , Fit by mdgx R2-R1-RH-HC 1 0.67113 0.0 3.0 , Fit by mdgx HC-R2-R1-RG 1 2.99226 0.0 3.0 , Fit by mdgx HC-R2-R1-RH 1 4.30199 0.0 3.0 , Fit by mdgx RG-R1-RH-HC 1 4.87926 0.0 3.0 , Fit by mdgx HC-RG-R1-RH 1 1.89917 0.0 3.0 , Fit by mdgx NL-LA-LB-LG 1 -2.16373 0.0 3.0 , Fit by mdgx NL-LA-L -OL 1 1.45760 180.0 2.0 , Fit by mdgx LA-LB-LG-LD 1 3.38161 0.0 -3.0 , Fit by mdgx LA-LB-LG-LD 1 -0.36767 180.0 -2.0 , Fit by mdgx LA-LB-LG-LD 1 -3.88540 180.0 1.0 , Fit by mdgx LB-LA-L -OL 1 3.55249 180.0 2.0 , Fit by mdgx LB-LG-LD-LE 1 -6.45396 0.0 -3.0 , Fit by mdgx LB-LG-LD-LE 1 0.55780 180.0 -2.0 , Fit by mdgx LB-LG-LD-LE 1 4.01621 180.0 1.0 , Fit by mdgx LG-LB-LA-L 1 0.20369 0.0 3.0 , Fit by mdgx LG-LD-LE-NZ 1 7.15847 0.0 3.0 , Fit by mdgx LD-LE-NZ-H 1 -3.35735 180.0 2.0 , Fit by mdgx LD-LE-NZ-RF 1 1.44495 180.0 2.0 , Fit by mdgx LE-NZ-RF-RE 1 -2.74556 180.0 2.0 , Fit by mdgx NZ-RF-RE-RD 1 -2.28184 180.0 2.0 , Fit by mdgx H -NZ-RF-RE 1 29.51661 180.0 2.0 , Fit by mdgx RF-RE-RD-RK 1 -4.10868 180.0 2.0 , Fit by mdgx RF-RE-RD-RC 1 10.82353 180.0 2.0 , Fit by mdgx RE-RD-RC-RB 1 8.79612 180.0 2.0 , Fit by mdgx RD-RC-RB-RA 1 -0.67401 180.0 2.0 , Fit by mdgx RK-RD-RC-RB 1 6.96109 180.0 2.0 , Fit by mdgx RC-RB-RA-R9 1 1.20673 180.0 2.0 , Fit by mdgx RB-RA-R9-RJ 1 0.60182 180.0 2.0 , Fit by mdgx RB-RA-R9-R8 1 -0.48624 180.0 2.0 , Fit by mdgx RA-R9-R8-R7 1 2.72039 180.0 2.0 , Fit by mdgx R9-R8-R7-R6 1 1.10481 180.0 2.0 , Fit by mdgx RJ-R9-R8-R7 1 14.06067 180.0 2.0 , Fit by mdgx R8-R7-R6-R5 1 -3.45732 180.0 2.0 , Fit by mdgx R8-R7-R6-R1 1 8.21068 180.0 2.0 , Fit by mdgx R7-R6-R5-RI 1 14.79333 180.0 2.0 , Fit by mdgx R7-R6-R5-R4 1 16.99708 180.0 2.0 , Fit by mdgx R7-R6-R1-R2 1 -9.94111 180.0 2.0 , Fit by mdgx R7-R6-R1-RG 1 -6.66745 180.0 2.0 , Fit by mdgx R7-R6-R1-RH 1 -9.70761 180.0 2.0 , Fit by mdgx R6-R5-R4-R3 1 6.46958 180.0 2.0 , Fit by mdgx R6-R1-R2-R3 1 11.50829 0.0 3.0 , Fit by mdgx R5-R6-R1-R2 1 5.70289 180.0 2.0 , Fit by mdgx R5-R6-R1-RG 1 -4.88921 180.0 2.0 , Fit by mdgx R5-R6-R1-RH 1 8.55545 180.0 2.0 , Fit by mdgx R5-R4-R3-R2 1 12.24511 0.0 3.0 , Fit by mdgx RI-R5-R6-R1 1 12.83161 180.0 2.0 , Fit by mdgx RI-R5-R4-R3 1 -0.85738 180.0 2.0 , Fit by mdgx R4-R5-R6-R1 1 4.63806 180.0 2.0 , Fit by mdgx R4-R3-R2-R1 1 1.99581 0.0 -3.0 , Fit by mdgx R4-R3-R2-R1 1 -3.43098 180.0 -2.0 , Fit by mdgx R4-R3-R2-R1 1 -0.43446 180.0 1.0 , Fit by mdgx R3-R2-R1-RG 1 -7.72084 0.0 -3.0 , Fit by mdgx R3-R2-R1-RG 1 -4.42902 180.0 -2.0 , Fit by mdgx R3-R2-R1-RG 1 -5.18926 180.0 1.0 , Fit by mdgx R3-R2-R1-RH 1 0.00958 0.0 -3.0 , Fit by mdgx R3-R2-R1-RH 1 -2.14190 180.0 -2.0 , Fit by mdgx R3-R2-R1-RH 1 1.00932 180.0 1.0 , Fit by mdgx IMPROPER NONBOND NL 1.8240 0.1700 L 1.9080 0.0860 OL 1.6612 0.2100 LA 1.9080 0.1094 LB 1.9080 0.1094 LG 1.9080 0.1094 LD 1.9080 0.1094 LC 1.9080 0.1094 LE 1.9080 0.1094 NZ 1.8240 0.1700 R1 1.9080 0.1094 R2 1.9080 0.1094 R3 1.9080 0.1094 R4 1.9080 0.1094 R5 1.9080 0.0860 R6 1.9080 0.0860 R7 1.9080 0.0860 R8 1.9080 0.0860 R9 1.9080 0.0860 RA 1.9080 0.0860 RB 1.9080 0.0860 RC 1.9080 0.0860 RD 1.9080 0.0860 RE 1.9080 0.0860 RF 1.9080 0.0860 RG 1.9080 0.1094 RH 1.9080 0.1094 RI 1.9080 0.1094 RJ 1.9080 0.1094 RK 1.9080 0.1094