remark goes here MASS FE 55.0 NP 14.01 CC 12.010 CB 12.010 CT 12.010 HC 1.008 C 12.010 O2 16.000 CD 12.010 CY 12.010 CX 12.010 NO 14.01 BOND FE-NP 50.000 2.01000 FE-LO 200.000 1.78 FE-LC 200.000 1.75000 LC-LO 1000.000 1.12000 FE-NB 60.000 2.01000 FE-NO 50.000 2.01000 NP-CC 316.00 1.384 NO-CC 316.000 1.38400 CC-CB 418.30 1.429 same as cc-cc CC-CD 390.50 1.451 same as ce-ce CB-CB 418.30 1.429 same as cc-cc CB-CT 328.30 1.508 same as c2-c3 CT-HC 337.30 1.092 same as c3-hc CT-CT 303.10 1.535 same as c3-c3 CT-C 328.30 1.508 same as c -c3 C -O2 648.00 1.214 same as c -o CD-HC 344.30 1.087 same as c2-hc CB-CY 625.00 1.307 same as c1-c2 CC-NO 316.00 1.384 CY-HC 385.60 1.060 same as c1-hc CY-CX 570.00 1.340 CX-HC 340.00 1.080 ANGLE NB-FE-NP 50.000 90.000 NB-FE-NO 50.000 90.000 NB-FE-LC 0.000 90.000 NB-FE-LO 0.000 90.000 NP-FE-NP 0.000 90.000 NO-FE-NO 0.000 90.000 NO-FE-NP 50.000 90.000 NO-FE-LC 45.000 90.000 NO-FE-LO 45.000 90.000 NP-FE-LC 45.000 90.000 NP-FE-LO 45.000 90.000 FE-NP-CC 30.000 127.400 FE-NO-CC 30.000 127.400 NO-CC-CB 70.000 110.300 NO-CC-CD 70.000 125.500 NP-CC-CB 70.000 110.300 NP-CC-CD 70.000 125.500 CC-NP-CC 70.000 105.400 CC-CB-CB 67.900 110.700 same as cc-cc-cc CC-CB-CT 64.300 123.420 same as c2-c2-c3 CC-CD-HC 50.300 119.700 same as c2-c2-hc CC-CD-CC 64.500 118.740 same as ce-ce-ce CB-CC-CD 64.500 118.740 same as ce-ce-ce CB-CB-CT 64.300 123.420 same as c2-c2-c3 CB-CT-HC 47.000 110.490 same as c2-c3-hc CB-CT-CT 63.700 110.960 same as c2-c3-c3 HC-CT-HC 39.400 108.350 same as hc-c3-hc CT-CT-HC 46.400 110.050 same as c3-c3-hc CT-CT-C 63.800 110.530 same as c -c3-c3 CT-C -O2 68.000 123.110 same as c3-c -o HC-CT-C 47.200 109.680 same as c -c3-hc O2-C -O2 79.100 127.330 same as o -c -o CC-CB-CY 70.300 121.620 same as c1-c2-c2 CB-CY-HC 35.000 120.000 CB-CY-CX 70.000 120.000 CB-CB-CY 70.300 121.620 same as c1-c2-c2 CD-CC-NO 70.000 125.500 CC-NO-CC 70.000 105.400 CB-CC-NO 70.000 110.300 CY-CX-HC 35.000 120.000 HC-CY-CX 35.000 120.000 HC-CX-HC 35.000 120.000 DIHEDRAL NP-CC-CB-CB 4 3.150 180.000 2.000 NP-CC-CB-CT 4 3.150 180.000 2.000 NP-CC-CD-HC 4 7.900 180.000 2.000 NP-CC-CD-CC 4 7.900 180.000 2.000 CC-NP-CC-CB 4 5.700 180.000 2.000 CC-NP-CC-CD 4 5.700 180.000 2.000 CC-CB-CB-CT 1 6.650 180.000 2.000 same as X -c2-c2-X CC-CB-CB-CC 1 4.000 180.000 2.000 same as X -cc-cc-X CC-CB-CT-HC 1 0.000 0.000 2.000 same as X -c2-c3-X CC-CB-CT-CT 1 0.000 0.000 2.000 same as X -c2-c3-X CC-CD-CC-CB 1 1.000 180.000 2.000 same as X -ce-ce-X CB-CC-CD-HC 1 6.650 180.000 2.000 same as X -c2-c2-X CB-CB-CT-HC 1 0.000 0.000 2.000 same as X -c2-c3-X CB-CB-CC-CD 1 4.000 180.000 2.000 same as X -cc-cc-X CB-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X CB-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X CB-CB-CT-CT 1 0.000 0.000 2.000 same as X -c2-c3-X CT-CB-CB-CT 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CB-CC-CD 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CT-C -O2 1 0.000 180.000 2.000 same as X -c -c3-X HC-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-C -O2 1 0.000 180.000 2.000 same as X -c -c3-X CD-CC-CB-CY 1 6.650 180.000 2.000 same as X -c2-c2-X CC-CB-CY-HC 1 0.000 180.000 2.000 same as X -c1-c2-X CC-CB-CY-CX 4 0.000 180.000 2.000 CB-CY-CX-HC 4 30.000 180.000 2.000 CB-CB-CY-HC 1 0.000 180.000 2.000 same as X -c1-c2-X CB-CB-CY-CX 4 0.000 180.000 2.000 CC-CB-CB-CY 1 6.650 180.000 2.000 same as X -c2-c2-X CC-CD-CC-NO 4 7.900 180.000 2.000 CD-CC-NO-CC 4 5.700 180.000 2.000 HC-CD-CC-NO 4 7.900 180.000 2.000 CC-NO-CC-CB 4 5.700 180.000 2.000 CB-CB-CC-NO 4 3.150 180.000 2.000 CT-CB-CB-CY 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CB-CC-NO 4 3.150 180.000 2.000 CY-CB-CC-NO 4 3.150 180.000 2.000 HC-CY-CX-HC 4 30.000 180.000 2.000 CY-CB-CC-NP 4 3.150 180.000 2.000 X -NB-FE-X 1 0.000 0.000 2.000 X -NO-FE-X 1 0.000 180.000 2.000 X -NP-FE-X 1 0.000 180.000 2.000 X -NO-CC-X 4 5.700 180.000 2.000 X -NP-CC-X 4 5.700 180.000 2.000 X -CC-CB-X 4 3.150 180.000 2.000 X -CB-CB-X 4 21.500 180.000 2.000 X -CD-CC-X 4 7.900 180.000 2.000 X -CB-CT-X 1 0.000 180.000 2.000 X -CB-CY-X 4 0.000 180.000 2.000 X -CY-CX-X 4 30.000 180.000 2.000 X -FE-LO-X 1 0.0 180.000 2.000 IMPROPER X -X -CC-X 0 1.000 180.000 2.000 X -X -CB-X 0 1.000 180.000 2.000 X -X -NP-X 0 1.000 180.000 2.000 X -X -NO-X 0 1.000 180.000 2.000 NONBON FE 1.2000 0.0500 0.0000 CC 1.9080 0.0860 same as cc CB 1.9080 0.0860 same as cc CT 1.9080 0.1094 same as c3 HC 1.4870 0.0157 same as hc C 1.9080 0.0860 same as c O2 1.6612 0.2100 same as o CD 1.9080 0.0860 same as ce CY 1.9080 0.0860 same as c1 CX 1.9080 0.0860