# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:58:24 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: ~{N}-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 F62  F62  ~{N}-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide  ligand  70  39  .  2021-08-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F62
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 F62  C4   C  CR66  0   0.548  -2.2620   2.0140   0.1844
 F62  C5   C  CR66  0  -0.143  -1.7565   3.1328  -0.5026
 F62  C6   C  CR16  0  -0.052  -0.3778   3.1098  -0.7094
 F62  N1   N  N     0  -0.448   0.4085   2.1389  -0.3029
 F62  N3   N  N     0  -0.488  -1.4925   1.0319   0.6087
 F62  CAR  C  C2    0  -0.466  -5.4949  -4.9017  -2.4412
 F62  CAS  C  C1    0  -0.336  -5.6868  -4.3411  -1.2527
 F62  CBE  C  C     0   0.539  -5.1308  -3.0031  -0.9287
 F62  OAF  O  O     0  -0.467  -4.5194  -2.3262  -1.7377
 F62  CBG  C  CR6   0   0.375  -4.9864  -1.4528   1.0105
 F62  CAO  C  CR16  0  -0.330  -4.4655  -0.3329   0.3635
 F62  CAJ  C  CR16  0  -0.339  -5.1578  -1.4179   2.3972
 F62  CAI  C  CR16  0  -0.255  -4.8107  -0.2925   3.1221
 F62  CAK  C  CR16  0  -0.283  -4.2859   0.8231   2.4845
 F62  CBJ  C  CR6   0   0.337  -4.1258   0.7819   1.1120
 F62  NBS  N  NR6   0  -0.708  -3.6065   1.9263   0.4290
 F62  CBM  C  CR6   0   0.563  -4.5173   2.9032   0.0215
 F62  OAG  O  O     0  -0.474  -5.7054   2.7603   0.2577
 F62  CAQ  C  CR16  0  -0.521  -3.9617   4.0442  -0.6707
 F62  CBF  C  CR6   0   0.243  -2.6418   4.1746  -0.9330
 F62  CAB  C  CH3   0  -0.751  -2.0989   5.3681  -1.6494
 F62  C2   C  CR6   0   0.587  -0.1882   1.1305   0.3501
 F62  NBB  N  NH1   0  -0.732   0.5764   0.1159   0.7967
 F62  CBK  C  CR6   0   0.201   1.9644  -0.0130   0.6019
 F62  CBL  C  CR6   0   0.387   2.4622  -1.1100  -0.1193
 F62  CAP  C  CR16  0  -0.498   3.8283  -1.2648  -0.2973
 F62  OBC  O  O2    0  -0.465   1.5400  -1.9714  -0.5831
 F62  CAA  C  CH3   0  -0.439   1.9676  -3.0987  -1.3216
 F62  CAM  C  CR16  0  -0.248   2.8654   0.8996   1.1161
 F62  CAL  C  CR16  0  -0.401   4.2323   0.7697   0.9163
 F62  CBI  C  CR6   0   0.401   4.7407  -0.3237   0.2084
 F62  NBR  N  NT    0  -0.520   6.1051  -0.5254   0.0271
 F62  CAV  C  CH2   0  -0.312   7.0236   0.3818   0.6853
 F62  CAT  C  CH2   0  -0.279   8.4256  -0.1992   0.7027
 F62  NBQ  N  NT    0  -0.412   8.8782  -0.5145  -0.6346
 F62  CAC  C  CH3   0  -0.518  10.2437  -0.9863  -0.6426
 F62  CAU  C  CH2   0  -0.283   7.9721  -1.4642  -1.2435
 F62  CAW  C  CH2   0  -0.306   6.5678  -0.8987  -1.3029
 F62  H1   H  HCR6  0   0.277   0.1029   3.9268  -1.2375
 F62  H2   H  H     0   0.266  -5.9018  -5.8766  -2.6698
 F62  H3   H  H     0   0.262  -4.9259  -4.4110  -3.2200
 F62  H5   H  H     0   0.276  -6.2602  -4.8572  -0.4912
 F62  H7   H  HNH1  0   0.421  -5.8531  -3.2928   0.9341
 F62  H8   H  HCR6  0   0.287  -4.3241  -0.3157  -0.7048
 F62  H9   H  HCR6  0   0.276  -5.5641  -2.2820   2.9091
 F62  H10  H  HCR6  0   0.268  -4.9485  -0.2869   4.1949
 F62  H11  H  HCR6  0   0.266  -4.0075   1.7060   3.0442
 F62  H12  H  HCR6  0   0.270  -4.6686   4.8042  -0.9768
 F62  H13  H  HCH3  0   0.267  -2.8946   6.0610  -1.9134
 F62  H14  H  HCH3  0   0.262  -1.3754   5.8993  -1.0287
 F62  H15  H  HCH3  0   0.262  -1.5838   5.0758  -2.5659
 F62  H16  H  HNH1  0   0.400   0.0737  -0.6611   1.1984
 F62  H17  H  HCR6  0   0.284   4.2036  -2.1379  -0.8118
 F62  H18  H  HCH3  0   0.262   1.0686  -3.6446  -1.5965
 F62  H19  H  HCH3  0   0.230   2.4973  -2.8108  -2.2332
 F62  H20  H  HCH3  0   0.230   2.6117  -3.7552  -0.7312
 F62  H21  H  HCR6  0   0.259   2.4935   1.7481   1.6751
 F62  H22  H  HCR6  0   0.265   4.8819   1.5337   1.3173
 F62  H23  H  HCH2  0   0.214   7.0418   1.3692   0.2001
 F62  H24  H  HCH2  0   0.252   6.7100   0.5306   1.7190
 F62  H25  H  HCH2  0   0.241   9.0993   0.5366   1.1481
 F62  H26  H  HCH2  0   0.194   8.4384  -1.0895   1.3550
 F62  H28  H  HCH3  0   0.192  10.3915  -1.9062  -0.0553
 F62  H29  H  HCH3  0   0.234  10.5627  -1.1894  -1.6661
 F62  H30  H  HCH3  0   0.234  10.9047  -0.2215  -0.2316
 F62  H31  H  HCH2  0   0.241   8.3061  -1.6812  -2.2608
 F62  H32  H  HCH2  0   0.194   7.9513  -2.4224  -0.6951
 F62  H33  H  HCH2  0   0.254   5.9133  -1.6516  -1.7357
 F62  H34  H  HCH2  0   0.218   6.5517  -0.0275  -1.9734
 F62  NBA  N  NH1   0  -0.763  -5.3732  -2.6212   0.3538

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 F62  CAB  CBF  single    1.494  0.020  1.494
 F62  CAQ  CBF  double    1.352  0.020  1.352
 F62  CAQ  CBM  single    1.446  0.020  1.446
 F62  OAG  CBM  double    1.220  0.020  1.220
 F62  CBF  C5   single    1.433  0.020  1.433
 F62  CBM  NBS  single    1.396  0.020  1.396
 F62  C5   C6   aromatic  1.394  0.020  1.394
 F62  C5   C4   aromatic  1.407  0.020  1.407
 F62  NBS  C4   single    1.369  0.020  1.369
 F62  NBS  CBJ  single    1.430  0.020  1.430
 F62  C6   N1   aromatic  1.314  0.020  1.314
 F62  C4   N3   aromatic  1.318  0.020  1.318
 F62  CBJ  CAO  aromatic  1.385  0.020  1.385
 F62  CBJ  CAK  aromatic  1.382  0.020  1.382
 F62  CAO  CBG  aromatic  1.394  0.020  1.394
 F62  CAK  CAI  aromatic  1.388  0.020  1.388
 F62  CBG  NBA  single    1.395  0.020  1.395
 F62  CBG  CAJ  aromatic  1.398  0.020  1.398
 F62  N1   C2   aromatic  1.341  0.020  1.341
 F62  N3   C2   aromatic  1.333  0.020  1.333
 F62  NBA  CBE  single    1.360  0.020  1.360
 F62  CAI  CAJ  aromatic  1.383  0.020  1.383
 F62  C2   NBB  single    1.347  0.020  1.347
 F62  CAR  CAS  double    1.328  0.020  1.328
 F62  CBE  CAS  single    1.485  0.020  1.485
 F62  CBE  OAF  double    1.219  0.020  1.219
 F62  NBB  CBK  single    1.408  0.020  1.408
 F62  CAM  CBK  aromatic  1.382  0.020  1.382
 F62  CAM  CAL  aromatic  1.387  0.020  1.387
 F62  CBK  CBL  aromatic  1.404  0.020  1.404
 F62  CAL  CBI  aromatic  1.398  0.020  1.398
 F62  CBL  OBC  single    1.344  0.020  1.344
 F62  CBL  CAP  aromatic  1.386  0.020  1.386
 F62  OBC  CAA  single    1.414  0.020  1.414
 F62  CBI  CAP  aromatic  1.405  0.020  1.405
 F62  CBI  NBR  single    1.391  0.020  1.391
 F62  CAW  NBR  single    1.457  0.020  1.457
 F62  CAW  CAU  single    1.515  0.020  1.515
 F62  NBR  CAV  single    1.449  0.020  1.449
 F62  CAV  CAT  single    1.518  0.020  1.518
 F62  CAU  NBQ  single    1.447  0.020  1.447
 F62  NBQ  CAT  single    1.447  0.020  1.447
 F62  NBQ  CAC  single    1.445  0.020  1.445
 F62  C6   H1   single    0.930  0.020  1.080
 F62  CAR  H2   single    0.930  0.020  1.080
 F62  CAR  H3   single    0.930  0.020  1.080
 F62  CAS  H5   single    0.930  0.020  1.080
 F62  NBA  H7   single    0.860  0.020  1.020
 F62  CAO  H8   single    0.930  0.020  1.080
 F62  CAJ  H9   single    0.930  0.020  1.080
 F62  CAI  H10  single    0.930  0.020  1.080
 F62  CAK  H11  single    0.930  0.020  1.080
 F62  CAQ  H12  single    0.930  0.020  1.080
 F62  CAB  H13  single    0.970  0.020  1.090
 F62  CAB  H14  single    0.970  0.020  1.090
 F62  CAB  H15  single    0.970  0.020  1.090
 F62  NBB  H16  single    0.860  0.020  1.020
 F62  CAP  H17  single    0.930  0.020  1.080
 F62  CAA  H18  single    0.970  0.020  1.090
 F62  CAA  H19  single    0.970  0.020  1.090
 F62  CAA  H20  single    0.970  0.020  1.090
 F62  CAM  H21  single    0.930  0.020  1.080
 F62  CAL  H22  single    0.930  0.020  1.080
 F62  CAV  H23  single    0.970  0.020  1.090
 F62  CAV  H24  single    0.970  0.020  1.090
 F62  CAT  H25  single    0.970  0.020  1.090
 F62  CAT  H26  single    0.970  0.020  1.090
 F62  CAC  H28  single    0.970  0.020  1.090
 F62  CAC  H29  single    0.970  0.020  1.090
 F62  CAC  H30  single    0.970  0.020  1.090
 F62  CAU  H31  single    0.970  0.020  1.090
 F62  CAU  H32  single    0.970  0.020  1.090
 F62  CAW  H33  single    0.970  0.020  1.090
 F62  CAW  H34  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 F62  NBS  C4   N3   117.91  3.000
 F62  N3   C4   C5   122.68  3.000
 F62  NBS  C4   C5   119.41  3.000
 F62  CBF  C5   C6   125.32  3.000
 F62  C6   C5   C4   114.50  3.000
 F62  CBF  C5   C4   120.18  3.000
 F62  H1   C6   N1   116.22  3.000
 F62  H1   C6   C5   119.86  3.000
 F62  N1   C6   C5   123.92  3.000
 F62  C2   N1   C6   116.10  3.000
 F62  C2   N3   C4   116.98  3.000
 F62  H3   CAR  H2   117.05  3.000
 F62  H3   CAR  CAS  121.91  3.000
 F62  H2   CAR  CAS  121.04  3.000
 F62  H5   CAS  CBE  118.29  3.000
 F62  H5   CAS  CAR  120.27  3.000
 F62  CBE  CAS  CAR  121.44  3.000
 F62  NBA  CBE  OAF  124.00  3.000
 F62  OAF  CBE  CAS  122.91  3.000
 F62  NBA  CBE  CAS  113.09  3.000
 F62  CAJ  CBG  CAO  119.09  3.000
 F62  CAJ  CBG  NBA  117.00  3.000
 F62  CAO  CBG  NBA  123.91  3.000
 F62  H8   CAO  CBJ  119.38  3.000
 F62  H8   CAO  CBG  121.45  3.000
 F62  CBJ  CAO  CBG  119.17  3.000
 F62  H9   CAJ  CAI  119.70  3.000
 F62  H9   CAJ  CBG  119.66  3.000
 F62  CAI  CAJ  CBG  120.64  3.000
 F62  H10  CAI  CAK  119.97  3.000
 F62  H10  CAI  CAJ  119.48  3.000
 F62  CAK  CAI  CAJ  120.55  3.000
 F62  H11  CAK  CBJ  120.55  3.000
 F62  H11  CAK  CAI  121.04  3.000
 F62  CBJ  CAK  CAI  118.42  3.000
 F62  NBS  CBJ  CAK  119.49  3.000
 F62  CAK  CBJ  CAO  122.15  3.000
 F62  NBS  CBJ  CAO  118.35  3.000
 F62  CBM  NBS  CBJ  117.53  3.000
 F62  CBJ  NBS  C4   119.54  3.000
 F62  CBM  NBS  C4   122.92  3.000
 F62  CAQ  CBM  OAG  124.03  3.000
 F62  OAG  CBM  NBS  119.79  3.000
 F62  CAQ  CBM  NBS  116.18  3.000
 F62  H12  CAQ  CBF  121.01  3.000
 F62  H12  CAQ  CBM  116.02  3.000
 F62  CBF  CAQ  CBM  122.97  3.000
 F62  CAB  CBF  CAQ  121.65  3.000
 F62  CAQ  CBF  C5   118.34  3.000
 F62  CAB  CBF  C5   120.01  3.000
 F62  H15  CAB  H14  107.17  3.000
 F62  H15  CAB  H13  108.19  3.000
 F62  H14  CAB  H13  108.23  3.000
 F62  H15  CAB  CBF  111.12  3.000
 F62  H14  CAB  CBF  110.91  3.000
 F62  H13  CAB  CBF  111.06  3.000
 F62  NBB  C2   N3   115.81  3.000
 F62  NBB  C2   N1   118.37  3.000
 F62  N3   C2   N1   125.81  3.000
 F62  H16  NBB  CBK  118.42  3.000
 F62  H16  NBB  C2   115.43  3.000
 F62  CBK  NBB  C2   125.66  3.000
 F62  CAM  CBK  CBL  118.42  3.000
 F62  CBL  CBK  NBB  119.49  3.000
 F62  CAM  CBK  NBB  122.08  3.000
 F62  OBC  CBL  CAP  124.06  3.000
 F62  CAP  CBL  CBK  120.18  3.000
 F62  OBC  CBL  CBK  115.76  3.000
 F62  H17  CAP  CBI  119.14  3.000
 F62  H17  CAP  CBL  119.58  3.000
 F62  CBI  CAP  CBL  121.26  3.000
 F62  CAA  OBC  CBL  118.92  3.000
 F62  H20  CAA  H19  108.86  3.000
 F62  H20  CAA  H18  108.80  3.000
 F62  H19  CAA  H18  108.79  3.000
 F62  H20  CAA  OBC  112.03  3.000
 F62  H19  CAA  OBC  111.85  3.000
 F62  H18  CAA  OBC  106.40  3.000
 F62  H21  CAM  CAL  119.11  3.000
 F62  H21  CAM  CBK  119.08  3.000
 F62  CAL  CAM  CBK  121.80  3.000
 F62  H22  CAL  CBI  121.50  3.000
 F62  H22  CAL  CAM  118.21  3.000
 F62  CBI  CAL  CAM  120.29  3.000
 F62  NBR  CBI  CAL  122.42  3.000
 F62  NBR  CBI  CAP  119.53  3.000
 F62  CAL  CBI  CAP  118.03  3.000
 F62  CAW  NBR  CAV  111.95  3.000
 F62  CAV  NBR  CBI  118.15  3.000
 F62  CAW  NBR  CBI  117.88  3.000
 F62  H24  CAV  H23  107.48  3.000
 F62  H24  CAV  CAT  107.88  3.000
 F62  H23  CAV  CAT  109.47  3.000
 F62  H24  CAV  NBR  109.49  3.000
 F62  H23  CAV  NBR  111.84  3.000
 F62  CAT  CAV  NBR  110.55  3.000
 F62  H26  CAT  H25  107.16  3.000
 F62  H26  CAT  NBQ  111.52  3.000
 F62  H25  CAT  NBQ  109.32  3.000
 F62  H26  CAT  CAV  109.04  3.000
 F62  H25  CAT  CAV  108.45  3.000
 F62  NBQ  CAT  CAV  111.22  3.000
 F62  CAU  NBQ  CAC  112.03  3.000
 F62  CAC  NBQ  CAT  111.84  3.000
 F62  CAU  NBQ  CAT  109.64  3.000
 F62  H30  CAC  H29  107.86  3.000
 F62  H30  CAC  H28  107.65  3.000
 F62  H29  CAC  H28  107.79  3.000
 F62  H30  CAC  NBQ  109.97  3.000
 F62  H29  CAC  NBQ  110.02  3.000
 F62  H28  CAC  NBQ  113.37  3.000
 F62  H32  CAU  H31  107.21  3.000
 F62  H32  CAU  CAW  109.02  3.000
 F62  H31  CAU  CAW  108.72  3.000
 F62  H32  CAU  NBQ  111.86  3.000
 F62  H31  CAU  NBQ  109.32  3.000
 F62  CAW  CAU  NBQ  110.60  3.000
 F62  H34  CAW  H33  107.28  3.000
 F62  H34  CAW  CAU  109.47  3.000
 F62  H33  CAW  CAU  108.36  3.000
 F62  H34  CAW  NBR  110.43  3.000
 F62  H33  CAW  NBR  110.46  3.000
 F62  CAU  CAW  NBR  110.75  3.000
 F62  H7   NBA  CBG  114.74  3.000
 F62  H7   NBA  CBE  116.12  3.000
 F62  CBG  NBA  CBE  129.03  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 F62  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 F62  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 F62  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 F62  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 F62  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 F62  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 F62  CONST_07  CAK  CBJ  CAO  CBG     0.00   0.0  0
 F62  CONST_08  CAK  CAI  CAJ  CBG     0.00   0.0  0
 F62  CONST_09  CAI  CAK  CBJ  CAO     0.00   0.0  0
 F62  CONST_10  CAI  CAJ  CBG  CAO     0.00   0.0  0
 F62  CONST_11  CBJ  CAO  CBG  CAJ     0.00   0.0  0
 F62  CONST_12  CBJ  CAK  CAI  CAJ     0.00   0.0  0
 F62  CONST_13  CBI  CAL  CAM  CBK     0.00   0.0  0
 F62  CONST_14  CBI  CAP  CBL  CBK     0.00   0.0  0
 F62  CONST_15  CAL  CAM  CBK  CBL     0.00   0.0  0
 F62  CONST_16  CAL  CBI  CAP  CBL     0.00   0.0  0
 F62  CONST_17  CAM  CBK  CBL  CAP     0.00   0.0  0
 F62  CONST_18  CAM  CAL  CBI  CAP     0.00   0.0  0
 F62  CONST_19  NBS  CBJ  CAO  CBG   180.00   0.0  0
 F62  CONST_20  NBS  CBJ  CAK  CAI   180.00   0.0  0
 F62  CONST_21  NBR  CBI  CAP  CBL   180.00   0.0  0
 F62  CONST_22  NBR  CBI  CAL  CAM   180.00   0.0  0
 F62  CONST_23  CAQ  CBM  NBS  C4      0.00   0.0  0
 F62  CONST_24  CAQ  CBM  NBS  CBJ   180.00   0.0  0
 F62  CONST_25  NBB  C2   N3   C4    180.00   0.0  0
 F62  CONST_26  NBB  C2   N1   C6    180.00   0.0  0
 F62  CONST_27  CBJ  CAO  CBG  NBA   180.00   0.0  0
 F62  CONST_28  CAI  CAJ  CBG  NBA   180.00   0.0  0
 F62  CONST_29  CAL  CAM  CBK  NBB   180.00   0.0  0
 F62  CONST_30  CAP  CBL  CBK  NBB   180.00   0.0  0
 F62  CONST_31  CAM  CBK  CBL  OBC   180.00   0.0  0
 F62  CONST_32  CBI  CAP  CBL  OBC   180.00   0.0  0
 F62  CONST_33  OAG  CBM  NBS  C4    180.00   0.0  0
 F62  CONST_34  OAG  CBM  NBS  CBJ     0.00   0.0  0
 F62  CONST_35  H1   C6   C5   C4    180.00   0.0  0
 F62  CONST_36  H10  CAI  CAJ  CBG   180.00   0.0  0
 F62  CONST_37  H11  CAK  CBJ  CAO   180.00   0.0  0
 F62  CONST_38  H9   CAJ  CBG  CAO   180.00   0.0  0
 F62  CONST_39  H8   CAO  CBG  CAJ   180.00   0.0  0
 F62  CONST_40  H22  CAL  CAM  CBK   180.00   0.0  0
 F62  CONST_41  H17  CAP  CBL  CBK   180.00   0.0  0
 F62  CONST_42  H21  CAM  CBK  CBL   180.00   0.0  0
 F62  CONST_43  CAO  CBG  NBA  CBE     0.00   0.0  0
 F62  CONST_44  CAJ  CBG  NBA  CBE   180.00   0.0  0
 F62  CONST_45  H7   NBA  CBG  CAO   180.00   0.0  0
 F62  CONST_46  CBG  NBA  CBE  CAS   180.00   0.0  0
 F62  CONST_47  CBG  NBA  CBE  OAF     0.00   0.0  0
 F62  CONST_48  H2   CAR  CAS  CBE   180.00   0.0  0
 F62  CONST_49  H3   CAR  CAS  CBE     0.00   0.0  0
 F62  Var_01    CAO  CBJ  NBS  C4    -87.13  30.0  2
 F62  Var_02    CAW  NBR  CBI  CAP    47.00  30.0  2
 F62  Var_03    CAU  CAW  NBR  CBI  -163.48  30.0  1
 F62  Var_04    CAT  CAV  NBR  CBI   164.20  30.0  1
 F62  Var_05    NBQ  CAU  CAW  NBR   -56.89  30.0  1
 F62  Var_06    NBQ  CAT  CAV  NBR    56.24  30.0  1
 F62  Var_07    CAU  NBQ  CAT  CAV   -58.89  30.0  1
 F62  Var_08    CAW  CAU  NBQ  CAT    59.04  30.0  1
 F62  Var_09    CBK  NBB  C2   N1     -2.28  30.0  2
 F62  Var_10    CAM  CBK  NBB  C2     62.91  30.0  2
 F62  Var_11    H13  CAB  CBF  C5    179.63  30.0  3
 F62  Var_12    H28  CAC  NBQ  CAT    60.73  30.0  3
 F62  Var_13    H18  CAA  OBC  CBL  -179.71  30.0  3
 F62  Var_14    NBA  CBE  CAS  CAR  -176.96  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 F62  plan-1  CBG  0.020
 F62  plan-1  CAO  0.020
 F62  plan-1  CAJ  0.020
 F62  plan-1  CAI  0.020
 F62  plan-1  CAK  0.020
 F62  plan-1  CBJ  0.020
 F62  plan-1  NBS  0.020
 F62  plan-1  H8   0.020
 F62  plan-1  H9   0.020
 F62  plan-1  H10  0.020
 F62  plan-1  H11  0.020
 F62  plan-1  NBA  0.020
 F62  plan-2  NBB  0.020
 F62  plan-2  CBK  0.020
 F62  plan-2  CBL  0.020
 F62  plan-2  CAP  0.020
 F62  plan-2  OBC  0.020
 F62  plan-2  CAM  0.020
 F62  plan-2  CAL  0.020
 F62  plan-2  CBI  0.020
 F62  plan-2  NBR  0.020
 F62  plan-2  H17  0.020
 F62  plan-2  H21  0.020
 F62  plan-2  H22  0.020
 F62  plan-3  C4   0.020
 F62  plan-3  C5   0.020
 F62  plan-3  C6   0.020
 F62  plan-3  N1   0.020
 F62  plan-3  N3   0.020
 F62  plan-3  CBJ  0.020
 F62  plan-3  NBS  0.020
 F62  plan-3  CBM  0.020
 F62  plan-3  OAG  0.020
 F62  plan-3  CAQ  0.020
 F62  plan-3  CBF  0.020
 F62  plan-3  CAB  0.020
 F62  plan-3  C2   0.020
 F62  plan-3  NBB  0.020
 F62  plan-3  H1   0.020
 F62  plan-3  H12  0.020
 F62  plan-4  CAS  0.020
 F62  plan-4  CBE  0.020
 F62  plan-4  OAF  0.020
 F62  plan-4  CBG  0.020
 F62  plan-4  H7   0.020
 F62  plan-4  NBA  0.020
 F62  plan-5  CAR  0.020
 F62  plan-5  CAS  0.020
 F62  plan-5  CBE  0.020
 F62  plan-5  H2   0.020
 F62  plan-5  H3   0.020
 F62  plan-5  H5   0.020

