Remark line goes here MASS BOND C -HA 367.00 1.080 same as C-H4, penalty score= 0.1 CB-NA 422.00 1.385 same as CC-NA, penalty score= 0.6 ANGLE CT-C -HA 50.000 115.000 same as H4-C -CT, penalty score= 0.1 HA-C -O 50.000 120.000 same as H4-C -O , penalty score= 0.1 C*-CB-CB 63.000 108.800 same as C*-CB-CN, penalty score= 0.2 CB-NA-CW 70.000 120.000 same as CR-NA-CW, penalty score= 0.1 CB-CB-NA 69.604 120.000 Calculated using CA-CA-N2, penalty score= 29.2 CB-CA-CM 63.000 120.000 same as CA-CA-CB, penalty score= 1.1 CB-NA-H 50.000 120.000 same as CC-NA-H , penalty score= 0.1 CA-CM-CA 63.000 117.000 same as CA-CM-CM, penalty score= 1.1 NA-CB-NC 0.000 0.000 ATTN, need revision CM-CA-HA 50.000 120.000 same as CA-CA-HA, penalty score= 1.1 CM-CA-H4 50.000 120.000 same as CA-CA-H4, penalty score= 1.1 H4-CA-NC 50.000 119.100 same as H4-CM-N*, penalty score= 19.5 DIHE CB-CB-NA-CW 4 5.600 180.000 2.000 same as X -CC-NA-X , penalty score=121.5 NC-CB-NA-CW 4 5.600 180.000 2.000 same as X -CC-NA-X , penalty score=121.5 CB-CB-NA-H 4 5.600 180.000 2.000 same as X -CC-NA-X , penalty score=121.5 NC-CB-NA-H 4 5.600 180.000 2.000 same as X -CC-NA-X , penalty score=121.5 IMPROPER CT-N -C -O 10.5 180.0 2.0 Using general improper torsional angle X- X- C- O, penalty score= 6.0) CT-HA-C -O 10.5 180.0 2.0 Using general improper torsional angle X- X- C- O, penalty score= 6.0) C*-H4-CW-NA 1.1 180.0 2.0 Same as X -X -CW-H4, penalty score= 6.0 (use general term)) C*-CA-CB-CB 1.1 180.0 2.0 Using the default value CB-NA-CB-NC 1.1 180.0 2.0 Using the default value CB-CM-CA-HA 1.1 180.0 2.0 Using general improper torsional angle X- X-CA-HA, penalty score= 6.0) CB-CW-NA-H 1.0 180.0 2.0 Using general improper torsional angle X- X-NA- H, penalty score= 6.0) CA-CA-CM-HA 1.1 180.0 2.0 Same as X -X -CA-HA, penalty score= 42.1 (use general term)) CM-H4-CA-NC 1.1 180.0 2.0 Same as X -X -CA-HA, penalty score= 43.9 (use general term)) NONBON