REMARK GOES HERE, THIS FILE IS GENERATED BY MCPB.PY MASS M1 58.93 Co ion Y1 14.01 0.530 aliphatic Sp2 N with two connected atoms Y2 14.01 0.530 Inner Sp2 N in conjugated systems Y3 14.01 0.530 Inner Sp2 N in conjugated systems Y4 14.01 0.530 aliphatic Sp2 N with two connected atoms Y5 16.000 0.465 same as ow BOND M1-Y5 0.0 4.1203 Created by Seminario method using MCPB.py Y1-M1 129.1 1.8382 Created by Seminario method using MCPB.py Y2-M1 112.0 1.9219 Created by Seminario method using MCPB.py Y3-M1 116.7 1.9261 Created by Seminario method using MCPB.py Y4-M1 107.6 1.8566 Created by Seminario method using MCPB.py Y5-HW 553.00 0.957 same as ow-hw, penalty score= 0.0 c3-Y1 324.5 1.4661 SOURCE1_SOURCE5 816 0.0087 c3-Y4 324.5 1.4661 SOURCE1_SOURCE5 816 0.0087 ce-Y1 582.4 1.2874 SOURCE1_SOURCE5 896 0.0038 ce-Y2 406.9 1.3942 SOURCE3_SOURCE5 69 0.0151 ce-Y3 406.9 1.3942 SOURCE3_SOURCE5 69 0.0151 cf-Y2 564.4 1.2964 CORR_SOURCE5 101 0.0097 cf-Y3 564.4 1.2964 CORR_SOURCE5 101 0.0097 cf-Y4 582.4 1.2874 SOURCE1_SOURCE5 896 0.0038 ANGL M1-Y5-HW 0.00 108.32 Created by Seminario method using MCPB.py Y1-M1-Y2 163.27 89.85 Created by Seminario method using MCPB.py Y1-M1-Y3 136.15 174.06 Created by Seminario method using MCPB.py Y1-M1-Y4 176.57 84.90 Created by Seminario method using MCPB.py Y1-M1-Y5 0.00 102.41 Created by Seminario method using MCPB.py Y2-M1-Y3 141.44 95.96 Created by Seminario method using MCPB.py Y2-M1-Y4 170.33 174.75 Created by Seminario method using MCPB.py Y2-M1-Y5 0.81 97.05 Created by Seminario method using MCPB.py Y3-M1-Y4 152.26 89.28 Created by Seminario method using MCPB.py Y3-M1-Y5 0.00 78.13 Created by Seminario method using MCPB.py Y4-M1-Y5 0.56 84.05 Created by Seminario method using MCPB.py c3-Y1-M1 138.93 118.04 Created by Seminario method using MCPB.py c3-Y4-M1 138.04 115.50 Created by Seminario method using MCPB.py ce-Y1-M1 141.05 132.35 Created by Seminario method using MCPB.py ce-Y2-M1 168.15 122.08 Created by Seminario method using MCPB.py ce-Y3-M1 201.28 126.97 Created by Seminario method using MCPB.py cf-Y2-M1 172.51 128.15 Created by Seminario method using MCPB.py cf-Y3-M1 192.13 123.72 Created by Seminario method using MCPB.py cf-Y4-M1 143.81 133.43 Created by Seminario method using MCPB.py HW-Y5-HW 100.000 104.520 same as hw-ow-hw, penalty score= 0.0 Y1-c3-c3 66.7 108.80 SOURCE3_SOURCE5 665 2.1214 Y1-ce-cf 69.300 118.930 same as ce-ce-n2, penalty score= 0.8 Y2-ce-cf 68.600 120.790 same as ce-ce-nf, penalty score= 1.2 Y2-cf-c3 66.9 120.68 SOURCE4_SOURCE5 7 2.0560 Y3-ce-cf 68.600 120.790 same as ce-ce-nf, penalty score= 1.2 Y3-cf-c3 66.9 120.68 SOURCE4_SOURCE5 7 2.0560 Y4-cf-c3 66.5 122.73 CORR_SOURCE5 149 1.8752 c3-Y1-ce 65.5 118.67 CORR_SOURCE5 270 1.8559 c3-c3-Y4 66.7 108.80 SOURCE3_SOURCE5 665 2.1214 c3-ce-Y1 66.5 122.73 CORR_SOURCE5 149 1.8752 c3-ce-Y2 66.4 116.23 SOURCE5 5 1.2988 c3-ce-Y3 66.4 116.23 SOURCE5 5 1.2988 cf-Y2-ce 66.200 121.710 same as ca-ne-cf, penalty score= 2.2 cf-Y3-ce 66.200 121.710 same as ca-ne-cf, penalty score= 2.2 cf-Y4-c3 65.5 118.67 CORR_SOURCE5 270 1.8559 cf-cf-Y2 68.6 120.79 SOURCE5 9 1.8014 cf-cf-Y3 68.6 120.79 SOURCE5 9 1.8014 cf-cf-Y4 69.3 118.93 CORR_SOURCE5 13 1.3210 h1-c3-Y4 49.5 109.81 SOURCE3_SOURCE5 957 1.0346 Y5-HW-Y5 0.00 0.00 Y5-HW-Y5 0.00 0.00 DIHE X -Y1-c3-X 6 0.0 0.0 3.0 JCC,7,(1986),230 X -Y2-ce-X 2 1.6 180.0 2.0 single bond X -Y3-ce-X 2 1.6 180.0 2.0 single bond X -c3-Y4-X 6 0.0 0.0 3.0 JCC,7,(1986),230 M1-Y1-c3-c3 3 0.00 0.00 3.0 Treat as zero by MCPB.py M1-Y1-ce-cf 3 0.00 0.00 3.0 Treat as zero by MCPB.py M1-Y2-ce-cf 3 0.00 0.00 3.0 Treat as zero by MCPB.py M1-Y2-cf-c3 3 0.00 0.00 3.0 Treat as zero by MCPB.py M1-Y3-ce-cf 3 0.00 0.00 3.0 Treat as zero by MCPB.py M1-Y3-cf-c3 3 0.00 0.00 3.0 Treat as zero by MCPB.py M1-Y4-cf-c3 3 0.00 0.00 3.0 Treat as zero by MCPB.py Y1-M1-Y5-HW 3 0.00 0.00 3.0 Treat as zero by MCPB.py Y2-M1-Y5-HW 3 0.00 0.00 3.0 Treat as zero by MCPB.py Y2-cf-c3-c3 6 0.0 0.0 3.0 same as X -c3-cd-X , penalty score=136.0 Y3-M1-Y5-HW 3 0.00 0.00 3.0 Treat as zero by MCPB.py Y3-cf-c3-c3 6 0.0 0.0 3.0 same as X -c3-cd-X , penalty score=136.0 Y4-M1-Y5-HW 3 0.00 0.00 3.0 Treat as zero by MCPB.py Y4-cf-c3-c3 6 0.0 0.0 3.0 same as X -c3-cd-X , penalty score=136.0 c3-Y1-M1-Y2 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y1-M1-Y3 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y1-M1-Y4 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y1-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y1-ce-c3 2 1.6 180.0 2.0 same as X -ce-ne-X , penalty score=160.5 c3-Y1-ce-cf 2 1.6 180.0 2.0 same as X -ce-ne-X , penalty score=160.5 c3-Y4-M1-Y1 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y4-M1-Y2 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y4-M1-Y3 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y4-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-Y4-cf-c3 2 1.6 180.0 2.0 same as X -cf-nf-X , penalty score=160.5 c3-c3-Y4-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-c3-ce-Y1 6 0.0 0.0 3.0 same as X -c3-cc-X , penalty score=136.0 c3-c3-ce-Y2 6 0.0 0.0 3.0 same as X -c3-cc-X , penalty score=136.0 c3-c3-ce-Y3 6 0.0 0.0 3.0 same as X -c3-cc-X , penalty score=136.0 c3-ce-Y1-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-ce-Y2-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py c3-ce-Y3-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y1-M1-Y2 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y1-M1-Y3 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y1-M1-Y4 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y1-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y2-M1-Y1 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y2-M1-Y3 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y2-M1-Y4 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y2-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y2-cf-c3 2 1.6 180.0 2.0 same as X -cf-nf-X , penalty score=138.0 ce-Y3-M1-Y1 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y3-M1-Y2 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y3-M1-Y4 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y3-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py ce-Y3-cf-c3 2 1.6 180.0 2.0 same as X -cf-nf-X , penalty score=138.0 cf-Y2-M1-Y1 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y2-M1-Y3 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y2-M1-Y4 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y2-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y3-M1-Y1 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y3-M1-Y2 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y3-M1-Y4 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y3-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y4-M1-Y1 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y4-M1-Y2 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y4-M1-Y3 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-Y4-M1-Y5 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-cf-Y2-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-cf-Y2-ce 2 1.6 180.0 2.0 same as X -cf-nf-X , penalty score=138.0 cf-cf-Y3-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-cf-Y3-ce 2 1.6 180.0 2.0 same as X -cf-nf-X , penalty score=138.0 cf-cf-Y4-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py cf-cf-Y4-c3 2 1.6 180.0 2.0 same as X -cf-nf-X , penalty score=160.5 h1-c3-Y4-M1 3 0.00 0.00 3.0 Treat as zero by MCPB.py hc-c3-ce-Y1 6 0.0 0.0 3.0 same as X -c3-cc-X , penalty score=136.0 hc-c3-ce-Y2 6 0.0 0.0 3.0 same as X -c3-cc-X , penalty score=136.0 hc-c3-ce-Y3 6 0.0 0.0 3.0 same as X -c3-cc-X , penalty score=136.0 HW-Y5-HW-Y5 3 0.0 0.0 0.0 Y5-HW-Y5-HW 3 0.0 0.0 0.0 c3-c3-ce-cf 3 0.0 0.0 0.0 ce-cf-c3-hc 3 0.0 0.0 0.0 cf-cf-c3-c3 3 0.0 0.0 0.0 cf-ce-c3-hc 3 0.0 0.0 0.0 cf-ce-c3-c3 3 0.0 0.0 0.0 cf-cf-c3-hc 3 0.0 0.0 0.0 c3-c3-ce-cf 3 0.0 0.0 0.0 cf-cf-c3-c3 3 0.0 0.0 0.0 cf-ce-c3-hc 3 0.0 0.0 0.0 cf-ce-c3-c3 3 0.0 0.0 0.0 cf-cf-c3-hc 3 0.0 0.0 0.0 c3-c3-ce-cf 3 0.0 0.0 0.0 cf-cf-c3-c3 3 0.0 0.0 0.0 cf-ce-c3-hc 3 0.0 0.0 0.0 cf-ce-c3-c3 3 0.0 0.0 0.0 cf-cf-c3-hc 3 0.0 0.0 0.0 M1-Y5-HW-Y5 3 0.0 0.0 0.0 IMPR Y1-c3-ce-cf 1.1 180.0 2.0 Same as c3-ca-ca-n2, penalty score=338.8) Y2-c3-cf-cf 1.1 180.0 2.0 Same as c2-c3-c2-n2, penalty score=261.9) Y2-c3-ce-cf 1.1 180.0 2.0 Same as c3-ca-ca-n2, penalty score=359.8) Y3-c3-cf-cf 1.1 180.0 2.0 Same as c2-c3-c2-n2, penalty score=261.9) Y3-c3-ce-cf 1.1 180.0 2.0 Same as c3-ca-ca-n2, penalty score=359.8) Y4-c3-cf-cf 1.1 180.0 2.0 Same as c2-c3-c2-n2, penalty score=240.9) NONB M1 1.3820 0.0130035600 IOD set for Co2+ ion for the OPC water model from Li et al. JCTC, 2020, 16, 4429 Y1 1.8240 0.1700 OPLS Y2 1.8240 0.1700 OPLS Y3 1.8240 0.1700 OPLS Y4 1.8240 0.1700 OPLS Y5 1.7683 0.1520 same as ow