# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:43:01 2022
#   Inital geometry file: a 184 line input string
#   Ligand name: 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)/C=C/6SC(=O)NC/6=O)cc(c2)C(F)(F)F
#
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
 NM8  NM8  6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide  ligand  74  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NM8
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
 NM8  CAA   C  CR16  0  -0.308   -0.9293   0.6031  -0.0350
 NM8  CAB   C  CR66  0   0.119   -1.0719  -0.6867  -0.6066
 NM8  CAC   C  CR66  0   0.140   -2.3873  -1.1977  -0.7659
 NM8  CAD   C  CR16  0  -0.362   -3.4978  -0.4187  -0.3797
 NM8  CAE   C  CR6   0   0.006   -3.3336   0.8345   0.1626
 NM8  CAF   C  CR16  0  -0.302   -2.0187   1.3339   0.3372
 NM8  CAG   C  CR5   0   0.431   -4.4633   1.6480   0.5594
 NM8  CAH   C  CR15  0  -0.374   -4.5638   2.9162   1.0673
 NM8  CAI   C  CR15  0  -0.305   -5.9395   3.1676   1.2476
 NM8  CAJ   C  CR5   0   0.396   -6.5972   2.0380   0.8398
 NM8  OAK   O  O     0  -0.459   -5.6930   1.1212   0.4242
 NM8  CAL   C  C1    0  -0.339   -7.9765   1.7118   0.7923
 NM8  CAM   C  CR5   0  -0.289   -8.5160   0.5526   0.3740
 NM8  CAN   C  CR5   0   0.631   -9.9745   0.3339   0.3702
 NM8  NAO   N  NR15  0  -0.684  -10.2464  -0.9297  -0.1017
 NM8  CAP   C  CR5   0   0.419   -9.1995  -1.7293  -0.4689
 NM8  SAQ   S  S2    0   0.119   -7.6693  -0.8630  -0.2200
 NM8  OAR   O  O     0  -0.414  -10.8172   1.1257   0.7221
 NM8  OAS   O  O     0  -0.398   -9.2711  -2.8483  -0.8969
 NM8  CAT   C  CR6   0  -0.079    0.0237  -1.5093  -0.9906
 NM8  CAU   C  CR16  0  -0.284   -0.2025  -2.7656  -1.5005
 NM8  CAV   C  CR16  0  -0.247   -1.5092  -3.2586  -1.6682
 NM8  CAW   C  CR16  0  -0.311   -2.5786  -2.4897  -1.3093
 NM8  CAX   C  C     0   0.489    1.4295  -1.0006  -0.9288
 NM8  OAY   O  O     0  -0.450    1.7470   0.0796  -1.3918
 NM8  NAZ   N  NH1   0  -0.748    2.2926  -1.8643  -0.3360
 NM8  HAA   H  HCR6  0   0.262    0.0517   1.0262   0.1210
 NM8  HAD   H  HCR6  0   0.255   -4.4848  -0.8394  -0.5259
 NM8  HAF   H  HCR6  0   0.260   -1.8658   2.3108   0.7765
 NM8  HAH   H  HCR5  0   0.278   -3.7517   3.5911   1.2820
 NM8  HAI   H  HCR5  0   0.286   -6.3982   4.0656   1.6286
 NM8  HAL   H  H     0   0.306   -8.6532   2.4877   1.1310
 NM8  HNAO  H  HNR5  0   0.441  -11.1979  -1.2674  -0.1840
 NM8  HAU   H  HCR6  0   0.278    0.6301  -3.3861  -1.8087
 NM8  HAV   H  HCR6  0   0.271   -1.6578  -4.2444  -2.0873
 NM8  HAW   H  HCR6  0   0.266   -3.5883  -2.8601  -1.4367
 NM8  HNAZ  H  HNH1  0   0.427    1.8779  -2.6824   0.0845
 NM8  C20   C  CR16  0  -0.338    4.4576  -0.7461  -0.7217
 NM8  C21   C  CR6   0   0.434    3.6784  -1.7665  -0.1880
 NM8  C22   C  CR16  0  -0.420    4.2906  -2.7887   0.5451
 NM8  C23   C  CR6   0  -0.158    5.6580  -2.7783   0.7310
 NM8  C24   C  CR16  0  -0.359    6.4401  -1.7607   0.1909
 NM8  C25   C  CR6   0   0.122    5.8390  -0.7501  -0.5386
 NM8  C26   C  CT    0   1.058    6.3356  -3.8590   1.5140
 NM8  F1    F  F     0  -0.301    5.4769  -4.7339   2.0446
 NM8  F2    F  F     0  -0.315    7.1864  -4.5603   0.7506
 NM8  F3    F  F     0  -0.314    7.0582  -3.3560   2.5250
 NM8  C27   C  CH2   0  -0.333    6.6657   0.3480  -1.1556
 NM8  N3    N  NT    0  -0.412    6.1685   1.6630  -0.8160
 NM8  C28   C  CH2   0  -0.283    6.7992   2.6945  -1.6161
 NM8  C29   C  CH2   0  -0.282    6.3287   1.9562   0.5951
 NM8  C30   C  CH2   0  -0.283    5.7749   3.3278   0.9266
 NM8  N4    N  NT    0  -0.417    6.4205   4.3549   0.1329
 NM8  C31   C  CH2   0  -0.290    6.2369   4.0613  -1.2752
 NM8  C32   C  CH2   0  -0.266    5.9463   5.6774   0.5012
 NM8  C33   C  CH3   0  -0.683    6.7473   6.8054  -0.1280
 NM8  H13   H  HCR6  0   0.285    3.6801  -3.5795   0.9624
 NM8  H14   H  HCR6  0   0.269    7.5128  -1.7450   0.3406
 NM8  H15   H  HCH2  0   0.217    7.7217   0.2149  -0.8661
 NM8  H16   H  HCH2  0   0.258    6.6303   0.2446  -2.2446
 NM8  H17   H  HCH2  0   0.191    7.8935   2.7096  -1.4729
 NM8  H18   H  HCH2  0   0.238    6.6169   2.4889  -2.6737
 NM8  H19   H  HCH2  0   0.240    5.7936   1.2091   1.1850
 NM8  H20   H  HCH2  0   0.191    7.3900   1.9092   0.8967
 NM8  H21   H  HCH2  0   0.188    4.6812   3.3223   0.7736
 NM8  H22   H  HCH2  0   0.235    5.9487   3.5299   1.9861
 NM8  H23   H  HCH2  0   0.239    6.7555   4.8048  -1.8822
 NM8  H24   H  HCH2  0   0.188    5.1701   4.0977  -1.5600
 NM8  H25   H  HCH2  0   0.186    4.8779   5.8034   0.2551
 NM8  H26   H  HCH2  0   0.226    6.0217   5.7595   1.5888
 NM8  H27   H  HCH3  0   0.234    6.4224   7.7626   0.2798
 NM8  H28   H  HCH3  0   0.223    7.8111   6.6922   0.0839
 NM8  H29   H  HCH3  0   0.226    6.6219   6.8567  -1.2098
 NM8  H12   H  HCR6  0   0.282    4.0099   0.0639  -1.2737

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
 NM8  CAA  CAF   aromatic  1.364  0.020  1.364
 NM8  CAA  HAA   single    0.930  0.020  1.080
 NM8  CAB  CAA   aromatic  1.418  0.020  1.418
 NM8  CAB  CAC   aromatic  1.420  0.020  1.420
 NM8  CAC  CAD   aromatic  1.410  0.020  1.410
 NM8  CAD  CAE   aromatic  1.375  0.020  1.375
 NM8  CAD  HAD   single    0.930  0.020  1.080
 NM8  CAE  CAG   single    1.448  0.020  1.448
 NM8  CAF  CAE   aromatic  1.417  0.020  1.417
 NM8  CAF  HAF   single    0.930  0.020  1.080
 NM8  CAG  OAK   aromatic  1.345  0.020  1.345
 NM8  CAG  CAH   aromatic  1.370  0.020  1.370
 NM8  CAH  CAI   aromatic  1.410  0.020  1.410
 NM8  CAH  HAH   single    0.930  0.020  1.080
 NM8  CAI  HAI   single    0.930  0.020  1.080
 NM8  CAJ  CAI   aromatic  1.369  0.020  1.369
 NM8  CAJ  CAL   single    1.418  0.020  1.418
 NM8  OAK  CAJ   aromatic  1.353  0.020  1.353
 NM8  CAL  HAL   single    0.930  0.020  1.080
 NM8  CAM  CAL   double    1.345  0.020  1.345
 NM8  CAM  CAN   single    1.475  0.020  1.475
 NM8  CAN  OAR   double    1.209  0.020  1.209
 NM8  NAO  CAN   single    1.376  0.020  1.376
 NM8  NAO  HNAO  single    0.860  0.020  1.020
 NM8  CAP  NAO   single    1.368  0.020  1.368
 NM8  SAQ  CAM   single    1.753  0.020  1.753
 NM8  SAQ  CAP   single    1.776  0.020  1.776
 NM8  OAS  CAP   double    1.200  0.020  1.200
 NM8  CAT  CAB   aromatic  1.423  0.020  1.423
 NM8  CAU  CAT   aromatic  1.375  0.020  1.375
 NM8  CAU  CAV   aromatic  1.407  0.020  1.407
 NM8  CAU  HAU   single    0.930  0.020  1.080
 NM8  CAV  CAW   aromatic  1.365  0.020  1.365
 NM8  CAV  HAV   single    0.930  0.020  1.080
 NM8  CAW  CAC   aromatic  1.415  0.020  1.415
 NM8  CAW  HAW   single    0.930  0.020  1.080
 NM8  CAX  CAT   single    1.496  0.020  1.496
 NM8  CAX  OAY   double    1.217  0.020  1.217
 NM8  NAZ  CAX   single    1.357  0.020  1.357
 NM8  NAZ  HNAZ  single    0.860  0.020  1.020
 NM8  C20  C21   aromatic  1.390  0.020  1.390
 NM8  C21  C22   aromatic  1.399  0.020  1.399
 NM8  C22  C23   aromatic  1.380  0.020  1.380
 NM8  C23  C24   aromatic  1.392  0.020  1.392
 NM8  C24  C25   aromatic  1.384  0.020  1.384
 NM8  C20  C25   aromatic  1.394  0.020  1.394
 NM8  NAZ  C21   single    1.397  0.020  1.397
 NM8  C23  C26   single    1.497  0.020  1.497
 NM8  C26  F1    single    1.336  0.020  1.336
 NM8  C26  F2    single    1.341  0.020  1.341
 NM8  C26  F3    single    1.341  0.020  1.341
 NM8  C25  C27   single    1.507  0.020  1.507
 NM8  C27  N3    single    1.446  0.020  1.446
 NM8  N3   C28   single    1.450  0.020  1.450
 NM8  N3   C29   single    1.450  0.020  1.450
 NM8  C29  C30   single    1.516  0.020  1.516
 NM8  C30  N4    single    1.450  0.020  1.450
 NM8  N4   C31   single    1.450  0.020  1.450
 NM8  C31  C28   single    1.517  0.020  1.517
 NM8  N4   C32   single    1.452  0.020  1.452
 NM8  C32  C33   single    1.520  0.020  1.520
 NM8  C20  H12   single    0.930  0.020  1.080
 NM8  C22  H13   single    0.930  0.020  1.080
 NM8  C24  H14   single    0.930  0.020  1.080
 NM8  C27  H15   single    0.970  0.020  1.090
 NM8  C27  H16   single    0.970  0.020  1.090
 NM8  C28  H17   single    0.970  0.020  1.090
 NM8  C28  H18   single    0.970  0.020  1.090
 NM8  C29  H19   single    0.970  0.020  1.090
 NM8  C29  H20   single    0.970  0.020  1.090
 NM8  C30  H21   single    0.970  0.020  1.090
 NM8  C30  H22   single    0.970  0.020  1.090
 NM8  C31  H23   single    0.970  0.020  1.090
 NM8  C31  H24   single    0.970  0.020  1.090
 NM8  C32  H25   single    0.970  0.020  1.090
 NM8  C32  H26   single    0.970  0.020  1.090
 NM8  C33  H27   single    0.970  0.020  1.090
 NM8  C33  H28   single    0.970  0.020  1.090
 NM8  C33  H29   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
 NM8  HAA   CAA  CAF   118.46  3.000
 NM8  HAA   CAA  CAB   120.40  3.000
 NM8  CAF   CAA  CAB   121.14  3.000
 NM8  CAT   CAB  CAC   118.35  3.000
 NM8  CAT   CAB  CAA   123.87  3.000
 NM8  CAC   CAB  CAA   117.75  3.000
 NM8  CAW   CAC  CAD   120.20  3.000
 NM8  CAW   CAC  CAB   119.80  3.000
 NM8  CAD   CAC  CAB   119.99  3.000
 NM8  HAD   CAD  CAE   121.07  3.000
 NM8  HAD   CAD  CAC   117.79  3.000
 NM8  CAE   CAD  CAC   121.15  3.000
 NM8  CAG   CAE  CAF   119.49  3.000
 NM8  CAF   CAE  CAD   118.71  3.000
 NM8  CAG   CAE  CAD   121.80  3.000
 NM8  HAF   CAF  CAE   119.94  3.000
 NM8  HAF   CAF  CAA   118.81  3.000
 NM8  CAE   CAF  CAA   121.25  3.000
 NM8  OAK   CAG  CAH   109.44  3.000
 NM8  CAH   CAG  CAE   132.78  3.000
 NM8  OAK   CAG  CAE   117.78  3.000
 NM8  HAH   CAH  CAI   126.74  3.000
 NM8  HAH   CAH  CAG   126.76  3.000
 NM8  CAI   CAH  CAG   106.50  3.000
 NM8  HAI   CAI  CAJ   126.03  3.000
 NM8  CAJ   CAI  CAH   106.47  3.000
 NM8  HAI   CAI  CAH   127.51  3.000
 NM8  CAL   CAJ  OAK   118.94  3.000
 NM8  OAK   CAJ  CAI   109.24  3.000
 NM8  CAL   CAJ  CAI   131.83  3.000
 NM8  CAJ   OAK  CAG   108.35  3.000
 NM8  HAL   CAL  CAM   117.63  3.000
 NM8  CAM   CAL  CAJ   126.77  3.000
 NM8  HAL   CAL  CAJ   115.60  3.000
 NM8  SAQ   CAM  CAN   110.92  3.000
 NM8  SAQ   CAM  CAL   127.40  3.000
 NM8  CAN   CAM  CAL   121.68  3.000
 NM8  OAR   CAN  NAO   124.31  3.000
 NM8  NAO   CAN  CAM   109.42  3.000
 NM8  OAR   CAN  CAM   126.27  3.000
 NM8  HNAO  NAO  CAP   120.15  3.000
 NM8  CAP   NAO  CAN   118.54  3.000
 NM8  HNAO  NAO  CAN   121.31  3.000
 NM8  OAS   CAP  SAQ   123.79  3.000
 NM8  OAS   CAP  NAO   126.53  3.000
 NM8  SAQ   CAP  NAO   109.68  3.000
 NM8  CAP   SAQ  CAM    91.44  3.000
 NM8  CAX   CAT  CAU   118.73  3.000
 NM8  CAX   CAT  CAB   121.05  3.000
 NM8  CAU   CAT  CAB   120.12  3.000
 NM8  HAU   CAU  CAV   118.64  3.000
 NM8  HAU   CAU  CAT   120.18  3.000
 NM8  CAV   CAU  CAT   121.16  3.000
 NM8  HAV   CAV  CAW   120.51  3.000
 NM8  HAV   CAV  CAU   119.56  3.000
 NM8  CAW   CAV  CAU   119.93  3.000
 NM8  HAW   CAW  CAV   120.45  3.000
 NM8  HAW   CAW  CAC   118.92  3.000
 NM8  CAV   CAW  CAC   120.63  3.000
 NM8  NAZ   CAX  OAY   124.39  3.000
 NM8  NAZ   CAX  CAT   113.53  3.000
 NM8  OAY   CAX  CAT   122.07  3.000
 NM8  C21   NAZ  HNAZ  114.85  3.000
 NM8  C21   NAZ  CAX   129.24  3.000
 NM8  HNAZ  NAZ  CAX   115.88  3.000
 NM8  H12   C20  C25   118.77  3.000
 NM8  H12   C20  C21   121.03  3.000
 NM8  C25   C20  C21   120.20  3.000
 NM8  C22   C21  C20   119.48  3.000
 NM8  C22   C21  NAZ   116.01  3.000
 NM8  C20   C21  NAZ   124.51  3.000
 NM8  H13   C22  C23   120.82  3.000
 NM8  H13   C22  C21   119.27  3.000
 NM8  C23   C22  C21   119.91  3.000
 NM8  C26   C23  C24   118.45  3.000
 NM8  C26   C23  C22   120.90  3.000
 NM8  C24   C23  C22   120.65  3.000
 NM8  H14   C24  C25   119.50  3.000
 NM8  H14   C24  C23   120.88  3.000
 NM8  C25   C24  C23   119.62  3.000
 NM8  C27   C25  C24   120.65  3.000
 NM8  C27   C25  C20   119.21  3.000
 NM8  C24   C25  C20   120.13  3.000
 NM8  F3    C26  F2    106.47  3.000
 NM8  F3    C26  F1    107.02  3.000
 NM8  F2    C26  F1    106.95  3.000
 NM8  F3    C26  C23   111.56  3.000
 NM8  F2    C26  C23   111.53  3.000
 NM8  F1    C26  C23   112.94  3.000
 NM8  H16   C27  H15   106.31  3.000
 NM8  H16   C27  N3    107.96  3.000
 NM8  H15   C27  N3    112.16  3.000
 NM8  H16   C27  C25   108.71  3.000
 NM8  H15   C27  C25   109.26  3.000
 NM8  N3    C27  C25   112.20  3.000
 NM8  C29   N3   C28   110.19  3.000
 NM8  C29   N3   C27   111.98  3.000
 NM8  C28   N3   C27   111.58  3.000
 NM8  H18   C28  H17   107.08  3.000
 NM8  H18   C28  C31   108.98  3.000
 NM8  H17   C28  C31   109.03  3.000
 NM8  H18   C28  N3    109.12  3.000
 NM8  H17   C28  N3    111.68  3.000
 NM8  C31   C28  N3    110.84  3.000
 NM8  H20   C29  H19   107.11  3.000
 NM8  H20   C29  C30   109.27  3.000
 NM8  H19   C29  C30   108.78  3.000
 NM8  H20   C29  N3    111.30  3.000
 NM8  H19   C29  N3    109.46  3.000
 NM8  C30   C29  N3    110.82  3.000
 NM8  H22   C30  H21   107.03  3.000
 NM8  H22   C30  N4    109.21  3.000
 NM8  H21   C30  N4    111.64  3.000
 NM8  H22   C30  C29   108.74  3.000
 NM8  H21   C30  C29   109.09  3.000
 NM8  N4    C30  C29   111.02  3.000
 NM8  C32   N4   C31   112.91  3.000
 NM8  C32   N4   C30   111.15  3.000
 NM8  C31   N4   C30   109.38  3.000
 NM8  H24   C31  H23   107.05  3.000
 NM8  H24   C31  N4    111.47  3.000
 NM8  H23   C31  N4    110.00  3.000
 NM8  H24   C31  C28   109.25  3.000
 NM8  H23   C31  C28   108.23  3.000
 NM8  N4    C31  C28   110.72  3.000
 NM8  H26   C32  H25   106.26  3.000
 NM8  H26   C32  C33   108.65  3.000
 NM8  H25   C32  C33   109.46  3.000
 NM8  H26   C32  N4    107.35  3.000
 NM8  H25   C32  N4    111.32  3.000
 NM8  C33   C32  N4    113.50  3.000
 NM8  H29   C33  H28   108.06  3.000
 NM8  H29   C33  H27   107.19  3.000
 NM8  H28   C33  H27   108.01  3.000
 NM8  H29   C33  C32   112.65  3.000
 NM8  H28   C33  C32   110.89  3.000
 NM8  H27   C33  C32   109.86  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
 NM8  CONST_01  CAD   CAE  CAF  CAA      0.00   0.0  0
 NM8  CONST_02  CAG   CAE  CAF  CAA    180.00   0.0  0
 NM8  CONST_03  CAD   CAC  CAB  CAA      0.00   0.0  0
 NM8  CONST_04  CAW   CAC  CAB  CAA    180.00   0.0  0
 NM8  CONST_05  CAU   CAT  CAB  CAA    180.00   0.0  0
 NM8  CONST_06  CAE   CAF  CAA  CAB      0.00   0.0  0
 NM8  CONST_07  CAE   CAD  CAC  CAB      0.00   0.0  0
 NM8  CONST_08  CAV   CAW  CAC  CAB      0.00   0.0  0
 NM8  CONST_09  CAV   CAU  CAT  CAB      0.00   0.0  0
 NM8  CONST_10  CAF   CAA  CAB  CAC      0.00   0.0  0
 NM8  CONST_11  CAU   CAT  CAB  CAC      0.00   0.0  0
 NM8  CONST_12  CAG   CAE  CAD  CAC    180.00   0.0  0
 NM8  CONST_13  CAF   CAE  CAD  CAC      0.00   0.0  0
 NM8  CONST_14  CAU   CAV  CAW  CAC      0.00   0.0  0
 NM8  CONST_15  CAT   CAB  CAC  CAD    180.00   0.0  0
 NM8  CONST_16  CAV   CAW  CAC  CAD    180.00   0.0  0
 NM8  CONST_17  OAK   CAG  CAE  CAD      0.00   0.0  0
 NM8  CONST_18  CAH   CAG  CAE  CAD    180.00   0.0  0
 NM8  CONST_19  CAW   CAC  CAD  CAE    180.00   0.0  0
 NM8  CONST_20  CAJ   OAK  CAG  CAE    180.00   0.0  0
 NM8  CONST_21  CAI   CAH  CAG  CAE    180.00   0.0  0
 NM8  CONST_22  CAT   CAB  CAA  CAF    180.00   0.0  0
 NM8  CONST_23  OAK   CAG  CAE  CAF    180.00   0.0  0
 NM8  CONST_24  CAH   CAG  CAE  CAF      0.00   0.0  0
 NM8  CONST_25  CAI   CAJ  OAK  CAG      0.00   0.0  0
 NM8  CONST_26  CAJ   CAI  CAH  CAG      0.00   0.0  0
 NM8  CONST_27  CAJ   OAK  CAG  CAH      0.00   0.0  0
 NM8  CONST_28  OAK   CAJ  CAI  CAH      0.00   0.0  0
 NM8  CONST_29  OAK   CAG  CAH  CAI      0.00   0.0  0
 NM8  CONST_30  CAW   CAC  CAB  CAT      0.00   0.0  0
 NM8  CONST_31  CAW   CAV  CAU  CAT      0.00   0.0  0
 NM8  CONST_32  C23   C22  C21  C20      0.00   0.0  0
 NM8  CONST_33  C23   C24  C25  C20      0.00   0.0  0
 NM8  CONST_34  C24   C25  C20  C21      0.00   0.0  0
 NM8  CONST_35  C24   C23  C22  C21      0.00   0.0  0
 NM8  CONST_36  C25   C20  C21  C22      0.00   0.0  0
 NM8  CONST_37  C25   C24  C23  C22      0.00   0.0  0
 NM8  CONST_38  CAP   NAO  CAN  CAM      0.00   0.0  0
 NM8  CONST_39  CAX   CAT  CAB  CAA      0.00   0.0  0
 NM8  CONST_40  CAX   CAT  CAB  CAC    180.00   0.0  0
 NM8  CONST_41  CAL   CAJ  OAK  CAG    180.00   0.0  0
 NM8  CONST_42  CAL   CAJ  CAI  CAH    180.00   0.0  0
 NM8  CONST_43  CAX   CAT  CAU  CAV    180.00   0.0  0
 NM8  CONST_44  C25   C20  C21  NAZ    180.00   0.0  0
 NM8  CONST_45  C23   C22  C21  NAZ    180.00   0.0  0
 NM8  CONST_46  C27   C25  C20  C21    180.00   0.0  0
 NM8  CONST_47  C26   C23  C22  C21    180.00   0.0  0
 NM8  CONST_48  C27   C25  C24  C23    180.00   0.0  0
 NM8  CONST_49  C26   C23  C24  C25    180.00   0.0  0
 NM8  CONST_50  OAR   CAN  NAO  CAP    180.00   0.0  0
 NM8  CONST_51  HAF   CAF  CAA  CAB    180.00   0.0  0
 NM8  CONST_52  HAD   CAD  CAC  CAB    180.00   0.0  0
 NM8  CONST_53  HAW   CAW  CAC  CAB    180.00   0.0  0
 NM8  CONST_54  HAU   CAU  CAT  CAB    180.00   0.0  0
 NM8  CONST_55  HAA   CAA  CAB  CAC    180.00   0.0  0
 NM8  CONST_56  HAV   CAV  CAW  CAC    180.00   0.0  0
 NM8  CONST_57  HAH   CAH  CAG  CAE      0.00   0.0  0
 NM8  CONST_58  HAI   CAI  CAH  CAG    180.00   0.0  0
 NM8  CONST_59  H13   C22  C21  C20    180.00   0.0  0
 NM8  CONST_60  H14   C24  C25  C20    180.00   0.0  0
 NM8  CONST_61  H12   C20  C21  C22    180.00   0.0  0
 NM8  CONST_62  HNAO  NAO  CAN  CAM    180.00   0.0  0
 NM8  CONST_63  C21   NAZ  CAX  CAT    180.00   0.0  0
 NM8  CONST_64  C20   C21  NAZ  CAX      0.00   0.0  0
 NM8  CONST_65  C22   C21  NAZ  CAX    180.00   0.0  0
 NM8  CONST_66  C20   C21  NAZ  HNAZ   180.00   0.0  0
 NM8  CONST_67  C21   NAZ  CAX  OAY      0.00   0.0  0
 NM8  Var_01    N4    C31  C28  N3      58.05  30.0  1
 NM8  Var_02    N4    C30  C29  N3     -57.59  30.0  1
 NM8  Var_03    C30   C29  N3   C28     56.30  30.0  1
 NM8  Var_04    C30   N4   C31  C28    -57.99  30.0  1
 NM8  Var_05    C31   C28  N3   C29    -56.61  30.0  1
 NM8  Var_06    C31   N4   C30  C29     57.87  30.0  1
 NM8  Var_07    CAM   CAL  CAJ  CAI   -179.59  30.0  2
 NM8  Var_08    CAN   CAM  CAL  CAJ   -179.89  30.0  2
 NM8  Var_09    N3    C27  C25  C20     52.04  30.0  2
 NM8  Var_10    C28   N3   C27  C25   -168.70  30.0  3
 NM8  Var_11    OAY   CAX  CAT  CAB    -48.25  30.0  3
 NM8  Var_12    F1    C26  C23  C22     -3.71  30.0  2
 NM8  Var_13    C33   C32  N4   C30    170.40  30.0  3
 NM8  Var_14    H27   C33  C32  N4    -173.13  30.0  3

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
 NM8  plan-1  CAE   0.020
 NM8  plan-1  CAG   0.020
 NM8  plan-1  CAH   0.020
 NM8  plan-1  CAI   0.020
 NM8  plan-1  CAJ   0.020
 NM8  plan-1  OAK   0.020
 NM8  plan-1  CAL   0.020
 NM8  plan-1  HAH   0.020
 NM8  plan-1  HAI   0.020
 NM8  plan-2  CAL   0.020
 NM8  plan-2  CAM   0.020
 NM8  plan-2  CAN   0.020
 NM8  plan-2  NAO   0.020
 NM8  plan-2  CAP   0.020
 NM8  plan-2  SAQ   0.020
 NM8  plan-2  OAR   0.020
 NM8  plan-2  OAS   0.020
 NM8  plan-2  HNAO  0.020
 NM8  plan-3  NAZ   0.020
 NM8  plan-3  C20   0.020
 NM8  plan-3  C21   0.020
 NM8  plan-3  C22   0.020
 NM8  plan-3  C23   0.020
 NM8  plan-3  C24   0.020
 NM8  plan-3  C25   0.020
 NM8  plan-3  C26   0.020
 NM8  plan-3  C27   0.020
 NM8  plan-3  H13   0.020
 NM8  plan-3  H14   0.020
 NM8  plan-3  H12   0.020
 NM8  plan-4  CAA   0.020
 NM8  plan-4  CAB   0.020
 NM8  plan-4  CAC   0.020
 NM8  plan-4  CAD   0.020
 NM8  plan-4  CAE   0.020
 NM8  plan-4  CAF   0.020
 NM8  plan-4  CAG   0.020
 NM8  plan-4  CAT   0.020
 NM8  plan-4  CAU   0.020
 NM8  plan-4  CAV   0.020
 NM8  plan-4  CAW   0.020
 NM8  plan-4  CAX   0.020
 NM8  plan-4  HAA   0.020
 NM8  plan-4  HAD   0.020
 NM8  plan-4  HAF   0.020
 NM8  plan-4  HAU   0.020
 NM8  plan-4  HAV   0.020
 NM8  plan-4  HAW   0.020
 NM8  plan-5  CAT   0.020
 NM8  plan-5  CAX   0.020
 NM8  plan-5  OAY   0.020
 NM8  plan-5  NAZ   0.020
 NM8  plan-5  HNAZ  0.020
 NM8  plan-5  C21   0.020

