# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 03:39:26 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1
#
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
 NK8  NK8  4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide  ligand  68  40  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NK8
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
 NK8  C1    C  CR16  0  -0.285  -0.4365  -3.1071  -0.3441
 NK8  C2    C  CR16  0  -0.252  -1.7182  -3.5637  -0.0952
 NK8  C3    C  CR6   0  -0.212  -2.5326  -2.8851   0.8065
 NK8  C4    C  CT    0   1.056  -3.9167  -3.3949   1.0476
 NK8  F5    F  F     0  -0.313  -3.9087  -4.6269   1.5774
 NK8  F6    F  F     0  -0.301  -4.6212  -2.6172   1.8742
 NK8  F7    F  F     0  -0.317  -4.6173  -3.4824  -0.0956
 NK8  C8    C  CR16  0  -0.260  -2.0491  -1.7604   1.4589
 NK8  C9    C  CR16  0  -0.286  -0.7585  -1.3161   1.2098
 NK8  C10   C  CR6   0   0.121   0.0584  -1.9767   0.3014
 NK8  C11   C  CH2   0  -0.386   1.4708  -1.5198   0.0206
 NK8  N12   N  N     0  -0.599   1.6194  -0.0750   0.0666
 NK8  S13   S  S     0   1.371   2.3838   0.6534   1.3291
 NK8  C14   C  CR6   0  -0.174   4.0181   1.0029   0.7354
 NK8  C15   C  CR16  0  -0.230   4.3672   2.2978   0.3832
 NK8  C16   C  CR16  0  -0.254   5.6276   2.5349  -0.1410
 NK8  C17   C  CR6   0  -0.024   6.5224   1.4880  -0.3332
 NK8  C18   C  C     0   0.493   7.8720   1.8087  -0.9045
 NK8  O19   O  O     0  -0.472   8.3529   2.9246  -0.7759
 NK8  N20   N  NH2   0  -0.808   8.4920   0.8082  -1.5432
 NK8  C21   C  CR16  0  -0.267   6.1585   0.1962   0.0422
 NK8  C22   C  CR16  0  -0.217   4.9088  -0.0513   0.5820
 NK8  O23   O  OS    0  -0.640   1.7273   1.9241   1.5850
 NK8  O24   O  OS    0  -0.642   2.4747  -0.3306   2.3950
 NK8  C25   C  CH1   0  -0.157   1.4377   0.6976  -1.1587
 NK8  C26   C  CH1   0  -0.070   0.1058   0.4271  -1.8535
 NK8  N27   N  NH1   0  -0.605  -0.9948   1.0662  -1.1752
 NK8  C28   C  CH2   0  -0.314  -2.2835   0.5190  -1.5544
 NK8  C29   C  CR6   0   0.075  -3.3997   1.1216  -0.7469
 NK8  C30   C  CR16  0  -0.282  -3.4069   2.4761  -0.4198
 NK8  C31   C  CR16  0  -0.253  -4.4469   3.0199   0.3146
 NK8  C32   C  CR6   0  -0.052  -5.4982   2.2211   0.7597
 NK8  C33   C  C     0   0.486  -6.5967   2.8666   1.5416
 NK8  N34   N  NH2   0  -0.812  -7.3333   2.0568   2.3181
 NK8  O35   O  O     0  -0.483  -6.8029   4.0706   1.4620
 NK8  C36   C  CR16  0  -0.270  -5.4966   0.8682   0.4289
 NK8  C37   C  CR16  0  -0.288  -4.4586   0.3300  -0.3158
 NK8  C38   C  CH2   0  -0.307   0.4189   0.9508  -3.2545
 NK8  N40   N  NH1   0  -0.589   1.7672   0.4764  -3.5442
 NK8  C41   C  CH2   0  -0.278   2.4922   0.4761  -2.2699
 NK8  H1    H  HCR6  0   0.267   0.1840  -3.6322  -1.0598
 NK8  H2    H  HCR6  0   0.276  -2.0760  -4.4420  -0.6174
 NK8  H8    H  HCR6  0   0.272  -2.6644  -1.2135   2.1595
 NK8  H9    H  HCR6  0   0.258  -0.4044  -0.4383   1.7344
 NK8  H11   H  HCH2  0   0.304   2.1426  -1.9939   0.7368
 NK8  H11A  H  HCH2  0   0.278   1.7883  -1.8814  -0.9604
 NK8  H15   H  HCR6  0   0.291   3.6745   3.1179   0.5104
 NK8  H16   H  HCR6  0   0.279   5.9087   3.5434  -0.4106
 NK8  HN20  H  HNH2  0   0.417   8.0342  -0.0576  -1.7703
 NK8  HN2A  H  HNH2  0   0.410   9.3903   0.9712  -1.9691
 NK8  H21   H  HCR6  0   0.279   6.8497  -0.6301  -0.0573
 NK8  H22   H  HCR6  0   0.291   4.6458  -1.0586   0.8765
 NK8  H25   H  HCH1  0   0.292   1.4292   1.7538  -0.8778
 NK8  H26   H  HCH1  0   0.223  -0.0434  -0.6627  -1.9431
 NK8  HN27  H  HNH1  0   0.350  -0.8819   0.9454  -0.1748
 NK8  H28   H  HCH2  0   0.255  -2.4532   0.7290  -2.6156
 NK8  H28A  H  HCH2  0   0.220  -2.3189  -0.5765  -1.4507
 NK8  H30   H  HCR6  0   0.253  -2.5897   3.1088  -0.7412
 NK8  H31   H  HCR6  0   0.259  -4.4362   4.0750   0.5537
 NK8  HN34  H  HNH2  0   0.410  -7.0785   1.1030   2.5044
 NK8  HN3A  H  HNH2  0   0.405  -8.0739   2.4460   2.8789
 NK8  H36   H  HCR6  0   0.256  -6.3094   0.2178   0.7265
 NK8  H37   H  HCR6  0   0.246  -4.4771  -0.7219  -0.5708
 NK8  H38   H  HCH2  0   0.251  -0.2807   0.6047  -4.0149
 NK8  H38A  H  HCH2  0   0.222   0.3895   2.0458  -3.2472
 NK8  HN40  H  HNH1  0   0.355   1.7076  -0.4722  -3.8889
 NK8  H41   H  HCH2  0   0.236   3.2341   1.2769  -2.2411
 NK8  H41A  H  HCH2  0   0.242   3.0369  -0.4607  -2.1361

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
 NK8  C1   C2    aromatic  1.383  0.020  1.383
 NK8  C1   C10   aromatic  1.393  0.020  1.393
 NK8  C2   C3    aromatic  1.392  0.020  1.392
 NK8  C3   C4    single    1.495  0.020  1.495
 NK8  C3   C8    aromatic  1.387  0.020  1.387
 NK8  C4   F5    single    1.341  0.020  1.341
 NK8  C4   F6    single    1.336  0.020  1.336
 NK8  C4   F7    single    1.344  0.020  1.344
 NK8  C8   C9    aromatic  1.387  0.020  1.387
 NK8  C9   C10   aromatic  1.389  0.020  1.389
 NK8  C10  C11   single    1.511  0.020  1.511
 NK8  C11  N12   single    1.453  0.020  1.453
 NK8  N12  S13   single    1.646  0.020  1.646
 NK8  N12  C25   single    1.460  0.020  1.460
 NK8  S13  C14   single    1.774  0.020  1.774
 NK8  S13  O23   double    1.453  0.020  1.453
 NK8  S13  O24   double    1.453  0.020  1.453
 NK8  C14  C15   aromatic  1.387  0.020  1.387
 NK8  C14  C22   aromatic  1.389  0.020  1.389
 NK8  C15  C16   aromatic  1.386  0.020  1.386
 NK8  C16  C17   aromatic  1.391  0.020  1.391
 NK8  C17  C18   single    1.500  0.020  1.500
 NK8  C17  C21   aromatic  1.394  0.020  1.394
 NK8  C18  O19   double    1.222  0.020  1.222
 NK8  C18  N20   single    1.339  0.020  1.339
 NK8  C21  C22   aromatic  1.384  0.020  1.384
 NK8  C25  C26   single    1.526  0.020  1.526
 NK8  C25  C41   single    1.548  0.020  1.548
 NK8  C26  N27   single    1.442  0.020  1.442
 NK8  C26  C38   single    1.528  0.020  1.528
 NK8  N27  C28   single    1.451  0.020  1.451
 NK8  C28  C29   single    1.504  0.020  1.504
 NK8  C29  C30   aromatic  1.394  0.020  1.394
 NK8  C29  C37   aromatic  1.391  0.020  1.391
 NK8  C30  C31   aromatic  1.384  0.020  1.384
 NK8  C31  C32   aromatic  1.393  0.020  1.393
 NK8  C32  C33   single    1.495  0.020  1.495
 NK8  C32  C36   aromatic  1.393  0.020  1.393
 NK8  C33  N34   single    1.342  0.020  1.342
 NK8  C33  O35   double    1.224  0.020  1.224
 NK8  C36  C37   aromatic  1.386  0.020  1.386
 NK8  C38  N40   single    1.458  0.020  1.458
 NK8  N40  C41   single    1.466  0.020  1.466
 NK8  C1   H1    single    0.930  0.020  1.080
 NK8  C2   H2    single    0.930  0.020  1.080
 NK8  C8   H8    single    0.930  0.020  1.080
 NK8  C9   H9    single    0.930  0.020  1.080
 NK8  C11  H11   single    0.970  0.020  1.090
 NK8  C11  H11A  single    0.970  0.020  1.090
 NK8  C15  H15   single    0.930  0.020  1.080
 NK8  C16  H16   single    0.930  0.020  1.080
 NK8  N20  HN20  single    0.860  0.020  1.020
 NK8  N20  HN2A  single    0.860  0.020  1.020
 NK8  C21  H21   single    0.930  0.020  1.080
 NK8  C22  H22   single    0.930  0.020  1.080
 NK8  C25  H25   single    0.970  0.020  1.090
 NK8  C26  H26   single    0.970  0.020  1.090
 NK8  N27  HN27  single    0.890  0.020  1.040
 NK8  C28  H28   single    0.970  0.020  1.090
 NK8  C28  H28A  single    0.970  0.020  1.090
 NK8  C30  H30   single    0.930  0.020  1.080
 NK8  C31  H31   single    0.930  0.020  1.080
 NK8  N34  HN34  single    0.860  0.020  1.020
 NK8  N34  HN3A  single    0.860  0.020  1.020
 NK8  C36  H36   single    0.930  0.020  1.080
 NK8  C37  H37   single    0.930  0.020  1.080
 NK8  C38  H38   single    0.970  0.020  1.090
 NK8  C38  H38A  single    0.970  0.020  1.090
 NK8  N40  HN40  single    0.890  0.020  1.040
 NK8  C41  H41   single    0.970  0.020  1.090
 NK8  C41  H41A  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
 NK8  H1    C1   C10   119.75  3.000
 NK8  H1    C1   C2    119.32  3.000
 NK8  C10   C1   C2    120.92  3.000
 NK8  H2    C2   C3    120.98  3.000
 NK8  H2    C2   C1    119.16  3.000
 NK8  C3    C2   C1    119.86  3.000
 NK8  C8    C3   C4    121.56  3.000
 NK8  C8    C3   C2    119.74  3.000
 NK8  C4    C3   C2    118.70  3.000
 NK8  F7    C4   F6    106.83  3.000
 NK8  F7    C4   F5    106.22  3.000
 NK8  F6    C4   F5    107.07  3.000
 NK8  F7    C4   C3    111.58  3.000
 NK8  F6    C4   C3    112.93  3.000
 NK8  F5    C4   C3    111.81  3.000
 NK8  H8    C8   C9    118.93  3.000
 NK8  H8    C8   C3    121.10  3.000
 NK8  C9    C8   C3    119.96  3.000
 NK8  H9    C9   C10   120.69  3.000
 NK8  H9    C9   C8    118.49  3.000
 NK8  C10   C9   C8    120.81  3.000
 NK8  C11   C10  C9    121.84  3.000
 NK8  C11   C10  C1    119.44  3.000
 NK8  C9    C10  C1    118.70  3.000
 NK8  H11A  C11  H11   105.47  3.000
 NK8  H11A  C11  N12   109.13  3.000
 NK8  H11   C11  N12   110.39  3.000
 NK8  H11A  C11  C10   109.78  3.000
 NK8  H11   C11  C10   108.81  3.000
 NK8  N12   C11  C10   112.98  3.000
 NK8  C25   N12  S13   117.87  3.000
 NK8  C25   N12  C11   119.13  3.000
 NK8  S13   N12  C11   120.78  3.000
 NK8  O24   S13  O23   119.42  3.000
 NK8  O24   S13  C14   108.74  3.000
 NK8  O23   S13  C14   107.64  3.000
 NK8  O24   S13  N12   106.97  3.000
 NK8  O23   S13  N12   108.19  3.000
 NK8  C14   S13  N12   104.97  3.000
 NK8  C22   C14  C15   121.30  3.000
 NK8  C22   C14  S13   118.58  3.000
 NK8  C15   C14  S13   120.07  3.000
 NK8  H15   C15  C16   119.84  3.000
 NK8  H15   C15  C14   121.15  3.000
 NK8  C16   C15  C14   119.01  3.000
 NK8  H16   C16  C17   120.03  3.000
 NK8  H16   C16  C15   119.38  3.000
 NK8  C17   C16  C15   120.59  3.000
 NK8  C21   C17  C18   122.39  3.000
 NK8  C21   C17  C16   119.51  3.000
 NK8  C18   C17  C16   118.07  3.000
 NK8  N20   C18  O19   123.39  3.000
 NK8  N20   C18  C17   116.00  3.000
 NK8  O19   C18  C17   120.61  3.000
 NK8  HN2A  N20  HN20  116.74  3.000
 NK8  HN2A  N20  C18   119.57  3.000
 NK8  HN20  N20  C18   122.70  3.000
 NK8  H21   C21  C22   118.45  3.000
 NK8  H21   C21  C17   121.09  3.000
 NK8  C22   C21  C17   120.45  3.000
 NK8  H22   C22  C21   119.49  3.000
 NK8  H22   C22  C14   121.39  3.000
 NK8  C21   C22  C14   119.12  3.000
 NK8  H25   C25  C41   109.15  3.000
 NK8  H25   C25  C26   106.35  3.000
 NK8  C41   C25  C26   104.03  3.000
 NK8  H25   C25  N12   107.26  3.000
 NK8  C41   C25  N12   116.23  3.000
 NK8  C26   C25  N12   113.38  3.000
 NK8  H26   C26  C38   106.96  3.000
 NK8  H26   C26  N27   111.88  3.000
 NK8  C38   C26  N27   115.83  3.000
 NK8  H26   C26  C25   109.26  3.000
 NK8  C38   C26  C25   100.24  3.000
 NK8  N27   C26  C25   111.92  3.000
 NK8  HN27  N27  C28   108.17  3.000
 NK8  HN27  N27  C26   109.04  3.000
 NK8  C28   N27  C26   112.82  3.000
 NK8  H28A  C28  H28   106.09  3.000
 NK8  H28A  C28  C29   108.92  3.000
 NK8  H28   C28  C29   109.18  3.000
 NK8  H28A  C28  N27   112.29  3.000
 NK8  H28   C28  N27   108.59  3.000
 NK8  C29   C28  N27   111.59  3.000
 NK8  C37   C29  C30   118.46  3.000
 NK8  C37   C29  C28   120.24  3.000
 NK8  C30   C29  C28   121.29  3.000
 NK8  H30   C30  C31   119.68  3.000
 NK8  H30   C30  C29   119.64  3.000
 NK8  C31   C30  C29   120.68  3.000
 NK8  H31   C31  C32   119.74  3.000
 NK8  H31   C31  C30   119.52  3.000
 NK8  C32   C31  C30   120.73  3.000
 NK8  C36   C32  C33   122.99  3.000
 NK8  C36   C32  C31   118.70  3.000
 NK8  C33   C32  C31   118.29  3.000
 NK8  O35   C33  N34   122.59  3.000
 NK8  O35   C33  C32   120.97  3.000
 NK8  N34   C33  C32   116.44  3.000
 NK8  HN3A  N34  HN34  116.75  3.000
 NK8  HN3A  N34  C33   119.50  3.000
 NK8  HN34  N34  C33   122.75  3.000
 NK8  H36   C36  C37   118.46  3.000
 NK8  H36   C36  C32   121.16  3.000
 NK8  C37   C36  C32   120.37  3.000
 NK8  H37   C37  C36   119.41  3.000
 NK8  H37   C37  C29   119.54  3.000
 NK8  C36   C37  C29   121.05  3.000
 NK8  H38A  C38  H38   107.75  3.000
 NK8  H38A  C38  N40   110.57  3.000
 NK8  H38   C38  N40   110.58  3.000
 NK8  H38A  C38  C26   109.33  3.000
 NK8  H38   C38  C26   113.54  3.000
 NK8  N40   C38  C26   105.08  3.000
 NK8  HN40  N40  C41   108.98  3.000
 NK8  HN40  N40  C38   108.57  3.000
 NK8  C41   N40  C38   106.53  3.000
 NK8  H41A  C41  H41   106.68  3.000
 NK8  H41A  C41  N40   110.69  3.000
 NK8  H41   C41  N40   111.02  3.000
 NK8  H41A  C41  C25   112.00  3.000
 NK8  H41   C41  C25   109.82  3.000
 NK8  N40   C41  C25   106.68  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
 NK8  CONST_01  C8    C3   C2   C1      0.00   0.0  0
 NK8  CONST_02  C8    C9   C10  C1      0.00   0.0  0
 NK8  CONST_03  C9    C10  C1   C2      0.00   0.0  0
 NK8  CONST_04  C9    C8   C3   C2      0.00   0.0  0
 NK8  CONST_05  C10   C1   C2   C3      0.00   0.0  0
 NK8  CONST_06  C10   C9   C8   C3      0.00   0.0  0
 NK8  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 NK8  CONST_08  C17   C21  C22  C14     0.00   0.0  0
 NK8  CONST_09  C21   C22  C14  C15     0.00   0.0  0
 NK8  CONST_10  C21   C17  C16  C15     0.00   0.0  0
 NK8  CONST_11  C22   C14  C15  C16     0.00   0.0  0
 NK8  CONST_12  C22   C21  C17  C16     0.00   0.0  0
 NK8  CONST_13  C32   C31  C30  C29     0.00   0.0  0
 NK8  CONST_14  C32   C36  C37  C29     0.00   0.0  0
 NK8  CONST_15  C36   C37  C29  C30     0.00   0.0  0
 NK8  CONST_16  C36   C32  C31  C30     0.00   0.0  0
 NK8  CONST_17  C37   C29  C30  C31     0.00   0.0  0
 NK8  CONST_18  C37   C36  C32  C31     0.00   0.0  0
 NK8  CONST_19  C4    C3   C2   C1    180.00   0.0  0
 NK8  CONST_20  C11   C10  C1   C2    180.00   0.0  0
 NK8  CONST_21  C9    C8   C3   C4    180.00   0.0  0
 NK8  CONST_22  C11   C10  C9   C8    180.00   0.0  0
 NK8  CONST_23  C16   C15  C14  S13   180.00   0.0  0
 NK8  CONST_24  C21   C22  C14  S13   180.00   0.0  0
 NK8  CONST_25  C18   C17  C16  C15   180.00   0.0  0
 NK8  CONST_26  C22   C21  C17  C18   180.00   0.0  0
 NK8  CONST_27  C31   C30  C29  C28   180.00   0.0  0
 NK8  CONST_28  C36   C37  C29  C28   180.00   0.0  0
 NK8  CONST_29  C33   C32  C31  C30   180.00   0.0  0
 NK8  CONST_30  C37   C36  C32  C33   180.00   0.0  0
 NK8  CONST_31  H9    C9   C10  C1    180.00   0.0  0
 NK8  CONST_32  H8    C8   C3   C2    180.00   0.0  0
 NK8  CONST_33  H1    C1   C2   C3    180.00   0.0  0
 NK8  CONST_34  H2    C2   C3   C8    180.00   0.0  0
 NK8  CONST_35  H16   C16  C15  C14   180.00   0.0  0
 NK8  CONST_36  H21   C21  C22  C14   180.00   0.0  0
 NK8  CONST_37  H22   C22  C14  C15   180.00   0.0  0
 NK8  CONST_38  H15   C15  C16  C17   180.00   0.0  0
 NK8  CONST_39  H31   C31  C30  C29   180.00   0.0  0
 NK8  CONST_40  H36   C36  C37  C29   180.00   0.0  0
 NK8  CONST_41  H37   C37  C29  C30   180.00   0.0  0
 NK8  CONST_42  H30   C30  C31  C32   180.00   0.0  0
 NK8  CONST_43  HN20  N20  C18  C17     0.00   0.0  0
 NK8  CONST_44  HN2A  N20  C18  C17   180.00   0.0  0
 NK8  CONST_45  HN34  N34  C33  C32     0.00   0.0  0
 NK8  CONST_46  HN3A  N34  C33  C32   180.00   0.0  0
 NK8  Var_01    C38   N40  C41  C25    11.24  30.0  1
 NK8  Var_02    C41   N40  C38  C26   -33.76  30.0  1
 NK8  Var_03    N12   C11  C10  C1    146.19  30.0  2
 NK8  Var_04    F5    C4   C3   C2     62.67  30.0  2
 NK8  Var_05    C25   N12  C11  C10   -90.68  30.0  3
 NK8  Var_06    C15   C14  S13  N12   104.26  30.0  2
 NK8  Var_07    O19   C18  C17  C16    24.96  30.0  2
 NK8  Var_08    C29   C28  N27  C26   175.11  30.0  3
 NK8  Var_09    C30   C29  C28  N27    39.33  30.0  2
 NK8  Var_10    N34   C33  C32  C31  -158.55  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NK8  chir_01  C25  N12  C26  C41  positiv
 NK8  chir_02  C26  N27  C25  C38  positiv

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
 NK8  plan-1  C1    0.020
 NK8  plan-1  C2    0.020
 NK8  plan-1  C3    0.020
 NK8  plan-1  C4    0.020
 NK8  plan-1  C8    0.020
 NK8  plan-1  C9    0.020
 NK8  plan-1  C10   0.020
 NK8  plan-1  C11   0.020
 NK8  plan-1  H1    0.020
 NK8  plan-1  H2    0.020
 NK8  plan-1  H8    0.020
 NK8  plan-1  H9    0.020
 NK8  plan-2  S13   0.020
 NK8  plan-2  C14   0.020
 NK8  plan-2  C15   0.020
 NK8  plan-2  C16   0.020
 NK8  plan-2  C17   0.020
 NK8  plan-2  C18   0.020
 NK8  plan-2  C21   0.020
 NK8  plan-2  C22   0.020
 NK8  plan-2  H15   0.020
 NK8  plan-2  H16   0.020
 NK8  plan-2  H21   0.020
 NK8  plan-2  H22   0.020
 NK8  plan-3  C28   0.020
 NK8  plan-3  C29   0.020
 NK8  plan-3  C30   0.020
 NK8  plan-3  C31   0.020
 NK8  plan-3  C32   0.020
 NK8  plan-3  C33   0.020
 NK8  plan-3  C36   0.020
 NK8  plan-3  C37   0.020
 NK8  plan-3  H30   0.020
 NK8  plan-3  H31   0.020
 NK8  plan-3  H36   0.020
 NK8  plan-3  H37   0.020
 NK8  plan-4  C32   0.020
 NK8  plan-4  C33   0.020
 NK8  plan-4  N34   0.020
 NK8  plan-4  O35   0.020
 NK8  plan-4  HN34  0.020
 NK8  plan-4  HN3A  0.020
 NK8  plan-5  C17   0.020
 NK8  plan-5  C18   0.020
 NK8  plan-5  O19   0.020
 NK8  plan-5  N20   0.020
 NK8  plan-5  HN20  0.020
 NK8  plan-5  HN2A  0.020

