# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 08:25:21 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
#
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
 3EN  3EN  N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide  ligand  73  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3EN
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
 3EN  C1   C  CR15  0  -0.033  -6.5443  -1.6683   1.3041
 3EN  C2   C  CR5   0  -0.250  -5.2963  -1.8632   0.8016
 3EN  C4   C  CR15  0  -0.211  -5.9146  -3.2352   2.6920
 3EN  C6   C  CH2   0  -0.215  -4.6557  -1.1891  -0.3560
 3EN  C10  C  C     0   0.774  -2.7555   0.1336  -0.7786
 3EN  C12  C  CH1   0  -0.101  -0.8729   1.7013  -0.8321
 3EN  C13  C  CH1   0   0.052   0.6113   1.4481  -0.5702
 3EN  C14  C  CH2   0  -0.466   1.0764   0.1295  -1.1822
 3EN  C15  C  CH1   0  -0.080   2.5923  -0.0571  -1.1704
 3EN  N5   N  N     0  -0.356  -6.8886  -2.4482   2.3689
 3EN  C19  C  CH1   0  -0.210   4.8448  -0.0783   1.9011
 3EN  C52  C  CR16  0  -0.324   5.0642  -2.3686  -0.9907
 3EN  C51  C  CR16  0  -0.239   6.4437  -2.5112  -0.9101
 3EN  C50  C  CR16  0  -0.270   7.2657  -1.8213  -1.7907
 3EN  C49  C  CR16  0  -0.241   6.6990  -0.9928  -2.7516
 3EN  C48  C  CR16  0  -0.290   5.3213  -0.8478  -2.8212
 3EN  C45  C  CR6   0   0.140   4.4855  -1.5302  -1.9403
 3EN  C44  C  CH2   0  -0.520   3.0012  -1.3057  -1.9689
 3EN  N58  N  NH1   0  -0.678   3.1079  -0.1381   0.1914
 3EN  O61  O  O     0  -0.454   4.8064   1.3453  -0.0476
 3EN  N20  N  NH2   0  -0.774   6.2023   0.3476   2.1436
 3EN  C62  C  CH1   0  -0.244   3.9125   0.2881   3.0751
 3EN  C68  C  CH3   0  -0.640   4.4101  -0.3309   4.3760
 3EN  C64  C  CH3   0  -0.671   3.7256   1.7955   3.2284
 3EN  O41  O  OH1   0  -0.691   0.8086   1.4960   0.8284
 3EN  C26  C  CH2   0  -0.511  -1.3046   3.1039  -0.3686
 3EN  C28  C  CR6   0   0.134  -2.7632   3.3491  -0.6299
 3EN  C31  C  CR16  0  -0.297  -3.1955   3.8269  -1.8647
 3EN  C32  C  CR16  0  -0.240  -4.5471   3.9904  -2.1318
 3EN  C33  C  CR16  0  -0.272  -5.4924   3.6710  -1.1652
 3EN  C34  C  CR16  0  -0.234  -5.0744   3.1978   0.0710
 3EN  C35  C  CR16  0  -0.311  -3.7200   3.0433   0.3353
 3EN  N11  N  NH1   0  -0.657  -1.6721   0.6788  -0.1975
 3EN  O24  O  O     0  -0.506  -3.0632   0.2260  -1.9470
 3EN  O7   O  O2    0  -0.485  -3.4655  -0.5692   0.1200
 3EN  S3   S  S2    0   0.231  -4.5086  -3.0887   1.7166
 3EN  H1   H  HCR5  0   0.279  -7.2515  -0.9505   0.9107
 3EN  H2   H  HCR5  0   0.306  -5.9478  -3.9371   3.5138
 3EN  H3   H  HCH2  0   0.261  -4.4253  -1.9073  -1.1465
 3EN  H4   H  HCH2  0   0.256  -5.3480  -0.4499  -0.7657
 3EN  H5   H  HCH1  0   0.270  -1.0311   1.6298  -1.9092
 3EN  H6   H  HCH1  0   0.210   1.1647   2.2624  -1.0641
 3EN  H7   H  HCH2  0   0.242   0.5900  -0.7122  -0.6791
 3EN  H8   H  HCH2  0   0.246   0.7502   0.0997  -2.2253
 3EN  H9   H  HCH1  0   0.265   3.0564   0.8158  -1.6326
 3EN  H10  H  HCH1  0   0.256   4.8530  -1.1722   1.8320
 3EN  H11  H  HCR6  0   0.249   4.4270  -2.9186  -0.3072
 3EN  H12  H  HCR6  0   0.253   6.8754  -3.1647  -0.1626
 3EN  H13  H  HCR6  0   0.252   8.3408  -1.9337  -1.7336
 3EN  H14  H  HCR6  0   0.252   7.3326  -0.4574  -3.4473
 3EN  H15  H  HCR6  0   0.243   4.8869  -0.1932  -3.5683
 3EN  H16  H  HCH2  0   0.250   2.4767  -2.1770  -1.5648
 3EN  H17  H  HCH2  0   0.258   2.6550  -1.1786  -2.9973
 3EN  H18  H  HNH1  0   0.399   2.8509  -0.9791   0.6921
 3EN  H19  H  HNH2  0   0.347   6.8094  -0.0309   1.4271
 3EN  H20  H  HNH2  0   0.343   6.2760   1.3537   2.0549
 3EN  H22  H  HCH1  0   0.226   2.9321  -0.1503   2.8569
 3EN  H23  H  HCH3  0   0.223   5.3621   0.1044   4.6772
 3EN  H24  H  HCH3  0   0.225   3.6905  -0.1608   5.1780
 3EN  H25  H  HCH3  0   0.223   4.5503  -1.4086   4.2768
 3EN  H26  H  HCH3  0   0.225   3.3355   2.2677   2.3246
 3EN  H27  H  HCH3  0   0.240   3.0174   2.0066   4.0305
 3EN  H28  H  HCH3  0   0.225   4.6626   2.2933   3.4863
 3EN  H29  H  HOH1  0   0.460   1.6316   1.0299   1.0208
 3EN  H30  H  HCH2  0   0.252  -1.0922   3.2155   0.6970
 3EN  H31  H  HCH2  0   0.250  -0.6949   3.8423  -0.8951
 3EN  H32  H  HCR6  0   0.241  -2.4651   4.0708  -2.6281
 3EN  H33  H  HCR6  0   0.249  -4.8645   4.3669  -3.0959
 3EN  H34  H  HCR6  0   0.250  -6.5473   3.7948  -1.3740
 3EN  H35  H  HCR6  0   0.248  -5.8030   2.9515   0.8329
 3EN  H36  H  HCR6  0   0.245  -3.4032   2.6790   1.3055
 3EN  H37  H  HNH1  0   0.392  -1.5576   0.5628   0.7984
 3EN  C18  C  C     0   0.529   4.2768   0.4473   0.5784

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
 3EN  N5   C1   aromatic  1.364  0.020  1.364
 3EN  N5   C4   aromatic  1.293  0.020  1.293
 3EN  C1   C2   aromatic  1.359  0.020  1.359
 3EN  C4   S3   aromatic  1.717  0.020  1.717
 3EN  C2   S3   aromatic  1.720  0.020  1.720
 3EN  C2   C6   single    1.485  0.020  1.485
 3EN  C6   O7   single    1.424  0.020  1.424
 3EN  O7   C10  single    1.344  0.020  1.344
 3EN  C10  O24  double    1.212  0.020  1.212
 3EN  C10  N11  single    1.345  0.020  1.345
 3EN  C32  C33  aromatic  1.389  0.020  1.389
 3EN  C32  C31  aromatic  1.387  0.020  1.387
 3EN  C33  C34  aromatic  1.388  0.020  1.388
 3EN  C31  C28  aromatic  1.393  0.020  1.393
 3EN  N11  C12  single    1.445  0.020  1.445
 3EN  C34  C35  aromatic  1.389  0.020  1.389
 3EN  C28  C35  aromatic  1.393  0.020  1.393
 3EN  C28  C26  single    1.502  0.020  1.502
 3EN  C12  C26  single    1.539  0.020  1.539
 3EN  C12  C13  single    1.528  0.020  1.528
 3EN  C52  C51  aromatic  1.389  0.020  1.389
 3EN  C52  C45  aromatic  1.393  0.020  1.393
 3EN  C14  C13  single    1.526  0.020  1.526
 3EN  C14  C15  single    1.527  0.020  1.527
 3EN  C51  C50  aromatic  1.388  0.020  1.388
 3EN  O41  C13  single    1.413  0.020  1.413
 3EN  C44  C15  single    1.537  0.020  1.537
 3EN  C44  C45  single    1.501  0.020  1.501
 3EN  C15  N58  single    1.458  0.020  1.458
 3EN  C45  C48  aromatic  1.393  0.020  1.393
 3EN  C50  C49  aromatic  1.390  0.020  1.390
 3EN  O61  C18  double    1.216  0.020  1.216
 3EN  C48  C49  aromatic  1.387  0.020  1.387
 3EN  N58  C18  single    1.363  0.020  1.363
 3EN  C18  C19  single    1.532  0.020  1.532
 3EN  C68  C62  single    1.524  0.020  1.524
 3EN  C19  C62  single    1.543  0.020  1.543
 3EN  C19  N20  single    1.443  0.020  1.443
 3EN  C62  C64  single    1.527  0.020  1.527
 3EN  C1   H1   single    0.930  0.020  1.080
 3EN  C4   H2   single    0.930  0.020  1.080
 3EN  C6   H3   single    0.970  0.020  1.090
 3EN  C6   H4   single    0.970  0.020  1.090
 3EN  C12  H5   single    0.970  0.020  1.090
 3EN  C13  H6   single    0.970  0.020  1.090
 3EN  C14  H7   single    0.970  0.020  1.090
 3EN  C14  H8   single    0.970  0.020  1.090
 3EN  C15  H9   single    0.970  0.020  1.090
 3EN  C19  H10  single    0.970  0.020  1.090
 3EN  C52  H11  single    0.930  0.020  1.080
 3EN  C51  H12  single    0.930  0.020  1.080
 3EN  C50  H13  single    0.930  0.020  1.080
 3EN  C49  H14  single    0.930  0.020  1.080
 3EN  C48  H15  single    0.930  0.020  1.080
 3EN  C44  H16  single    0.970  0.020  1.090
 3EN  C44  H17  single    0.970  0.020  1.090
 3EN  N58  H18  single    0.890  0.020  1.040
 3EN  N20  H19  single    0.890  0.020  1.040
 3EN  N20  H20  single    0.890  0.020  1.040
 3EN  C62  H22  single    0.970  0.020  1.090
 3EN  C68  H23  single    0.970  0.020  1.090
 3EN  C68  H24  single    0.970  0.020  1.090
 3EN  C68  H25  single    0.970  0.020  1.090
 3EN  C64  H26  single    0.970  0.020  1.090
 3EN  C64  H27  single    0.970  0.020  1.090
 3EN  C64  H28  single    0.970  0.020  1.090
 3EN  O41  H29  single    0.850  0.020  0.980
 3EN  C26  H30  single    0.970  0.020  1.090
 3EN  C26  H31  single    0.970  0.020  1.090
 3EN  C31  H32  single    0.930  0.020  1.080
 3EN  C32  H33  single    0.930  0.020  1.080
 3EN  C33  H34  single    0.930  0.020  1.080
 3EN  C34  H35  single    0.930  0.020  1.080
 3EN  C35  H36  single    0.930  0.020  1.080
 3EN  N11  H37  single    0.860  0.020  1.020

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
 3EN  H1   C1   N5   119.88  3.000
 3EN  H1   C1   C2   124.12  3.000
 3EN  N5   C1   C2   116.00  3.000
 3EN  S3   C2   C6   122.72  3.000
 3EN  C6   C2   C1   128.25  3.000
 3EN  S3   C2   C1   109.02  3.000
 3EN  H2   C4   S3   120.81  3.000
 3EN  H2   C4   N5   124.18  3.000
 3EN  S3   C4   N5   115.02  3.000
 3EN  H4   C6   H3   107.88  3.000
 3EN  H4   C6   O7   111.13  3.000
 3EN  H3   C6   O7   110.59  3.000
 3EN  H4   C6   C2   109.03  3.000
 3EN  H3   C6   C2   110.89  3.000
 3EN  O7   C6   C2   107.32  3.000
 3EN  O7   C10  O24  123.40  3.000
 3EN  O24  C10  N11  126.18  3.000
 3EN  O7   C10  N11  110.41  3.000
 3EN  H5   C12  N11  107.88  3.000
 3EN  H5   C12  C26  108.45  3.000
 3EN  N11  C12  C26  110.95  3.000
 3EN  H5   C12  C13  107.41  3.000
 3EN  C26  C12  C13  111.83  3.000
 3EN  N11  C12  C13  110.16  3.000
 3EN  H6   C13  O41  110.40  3.000
 3EN  H6   C13  C14  107.80  3.000
 3EN  O41  C13  C14  112.56  3.000
 3EN  H6   C13  C12  106.77  3.000
 3EN  O41  C13  C12  107.43  3.000
 3EN  C14  C13  C12  111.74  3.000
 3EN  H8   C14  H7   106.56  3.000
 3EN  H8   C14  C15  107.47  3.000
 3EN  H7   C14  C15  110.09  3.000
 3EN  H8   C14  C13  108.37  3.000
 3EN  H7   C14  C13  110.15  3.000
 3EN  C15  C14  C13  113.88  3.000
 3EN  H9   C15  N58  106.83  3.000
 3EN  H9   C15  C44  108.45  3.000
 3EN  N58  C15  C44  110.23  3.000
 3EN  H9   C15  C14  108.73  3.000
 3EN  N58  C15  C14  111.41  3.000
 3EN  C44  C15  C14  111.05  3.000
 3EN  C4   N5   C1   110.66  3.000
 3EN  H10  C19  C62  106.82  3.000
 3EN  H10  C19  N20  107.34  3.000
 3EN  C62  C19  N20  111.74  3.000
 3EN  H10  C19  C18  106.89  3.000
 3EN  N20  C19  C18  113.11  3.000
 3EN  C62  C19  C18  110.57  3.000
 3EN  H11  C52  C45  119.40  3.000
 3EN  H11  C52  C51  119.67  3.000
 3EN  C45  C52  C51  120.93  3.000
 3EN  H12  C51  C50  120.13  3.000
 3EN  H12  C51  C52  119.86  3.000
 3EN  C50  C51  C52  120.01  3.000
 3EN  H13  C50  C49  120.23  3.000
 3EN  H13  C50  C51  120.20  3.000
 3EN  C49  C50  C51  119.57  3.000
 3EN  H14  C49  C48  119.83  3.000
 3EN  H14  C49  C50  120.04  3.000
 3EN  C48  C49  C50  120.14  3.000
 3EN  H15  C48  C45  119.42  3.000
 3EN  H15  C48  C49  119.71  3.000
 3EN  C45  C48  C49  120.87  3.000
 3EN  C44  C45  C48  120.52  3.000
 3EN  C48  C45  C52  118.47  3.000
 3EN  C44  C45  C52  120.92  3.000
 3EN  H17  C44  H16  106.75  3.000
 3EN  H17  C44  C45  110.40  3.000
 3EN  H16  C44  C45  110.35  3.000
 3EN  H17  C44  C15  108.07  3.000
 3EN  H16  C44  C15  109.11  3.000
 3EN  C45  C44  C15  112.00  3.000
 3EN  H18  N58  C18  115.73  3.000
 3EN  H18  N58  C15  114.73  3.000
 3EN  C18  N58  C15  122.98  3.000
 3EN  H20  N20  H19  105.41  3.000
 3EN  H20  N20  C19  110.29  3.000
 3EN  H19  N20  C19  109.56  3.000
 3EN  H22  C62  C64  107.79  3.000
 3EN  H22  C62  C68  107.43  3.000
 3EN  C64  C62  C68  110.81  3.000
 3EN  H22  C62  C19  107.10  3.000
 3EN  C64  C62  C19  112.63  3.000
 3EN  C68  C62  C19  110.83  3.000
 3EN  H25  C68  H24  107.79  3.000
 3EN  H25  C68  H23  107.91  3.000
 3EN  H24  C68  H23  108.11  3.000
 3EN  H25  C68  C62  111.43  3.000
 3EN  H24  C68  C62  110.41  3.000
 3EN  H23  C68  C62  111.04  3.000
 3EN  H28  C64  H27  107.18  3.000
 3EN  H28  C64  H26  107.75  3.000
 3EN  H27  C64  H26  107.04  3.000
 3EN  H28  C64  C62  111.65  3.000
 3EN  H27  C64  C62  110.15  3.000
 3EN  H26  C64  C62  112.81  3.000
 3EN  H29  O41  C13  107.45  3.000
 3EN  H31  C26  H30  107.01  3.000
 3EN  H31  C26  C28  110.35  3.000
 3EN  H30  C26  C28  109.99  3.000
 3EN  H31  C26  C12  108.31  3.000
 3EN  H30  C26  C12  109.41  3.000
 3EN  C28  C26  C12  111.64  3.000
 3EN  C35  C28  C31  118.45  3.000
 3EN  C35  C28  C26  120.71  3.000
 3EN  C31  C28  C26  120.77  3.000
 3EN  H32  C31  C32  119.62  3.000
 3EN  H32  C31  C28  119.49  3.000
 3EN  C32  C31  C28  120.89  3.000
 3EN  H33  C32  C33  120.01  3.000
 3EN  H33  C32  C31  119.87  3.000
 3EN  C33  C32  C31  120.13  3.000
 3EN  H34  C33  C34  120.28  3.000
 3EN  H34  C33  C32  120.18  3.000
 3EN  C34  C33  C32  119.54  3.000
 3EN  H35  C34  C35  119.81  3.000
 3EN  H35  C34  C33  120.11  3.000
 3EN  C35  C34  C33  120.08  3.000
 3EN  H36  C35  C34  119.54  3.000
 3EN  H36  C35  C28  119.55  3.000
 3EN  C34  C35  C28  120.91  3.000
 3EN  H37  N11  C12  116.88  3.000
 3EN  H37  N11  C10  118.11  3.000
 3EN  C12  N11  C10  122.87  3.000
 3EN  C10  O7   C6   116.48  3.000
 3EN  C4   S3   C2    89.31  3.000
 3EN  O61  C18  N58  122.98  3.000
 3EN  N58  C18  C19  114.55  3.000
 3EN  O61  C18  C19  122.42  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
 3EN  CONST_01  S3   C4   N5   C1      0.00   0.0  0
 3EN  CONST_02  C4   S3   C2   C1      0.00   0.0  0
 3EN  CONST_03  C4   N5   C1   C2      0.00   0.0  0
 3EN  CONST_04  N5   C4   S3   C2      0.00   0.0  0
 3EN  CONST_05  S3   C2   C1   N5      0.00   0.0  0
 3EN  CONST_06  C49  C50  C51  C52     0.00   0.0  0
 3EN  CONST_07  C49  C48  C45  C52     0.00   0.0  0
 3EN  CONST_08  C48  C45  C52  C51     0.00   0.0  0
 3EN  CONST_09  C48  C49  C50  C51     0.00   0.0  0
 3EN  CONST_10  C45  C52  C51  C50     0.00   0.0  0
 3EN  CONST_11  C45  C48  C49  C50     0.00   0.0  0
 3EN  CONST_12  C33  C32  C31  C28     0.00   0.0  0
 3EN  CONST_13  C33  C34  C35  C28     0.00   0.0  0
 3EN  CONST_14  C34  C33  C32  C31     0.00   0.0  0
 3EN  CONST_15  C34  C35  C28  C31     0.00   0.0  0
 3EN  CONST_16  C35  C34  C33  C32     0.00   0.0  0
 3EN  CONST_17  C35  C28  C31  C32     0.00   0.0  0
 3EN  CONST_18  C6   C2   S3   C4    180.00   0.0  0
 3EN  CONST_19  N5   C1   C2   C6    180.00   0.0  0
 3EN  CONST_20  C44  C45  C52  C51   180.00   0.0  0
 3EN  CONST_21  C44  C45  C48  C49   180.00   0.0  0
 3EN  CONST_22  C32  C31  C28  C26   180.00   0.0  0
 3EN  CONST_23  C34  C35  C28  C26   180.00   0.0  0
 3EN  CONST_24  H2   C4   N5   C1    180.00   0.0  0
 3EN  CONST_25  H1   C1   N5   C4    180.00   0.0  0
 3EN  CONST_26  H13  C50  C51  C52   180.00   0.0  0
 3EN  CONST_27  H15  C48  C45  C52   180.00   0.0  0
 3EN  CONST_28  H14  C49  C50  C51   180.00   0.0  0
 3EN  CONST_29  H11  C52  C51  C50   180.00   0.0  0
 3EN  CONST_30  H12  C51  C50  C49   180.00   0.0  0
 3EN  CONST_31  H33  C32  C31  C28   180.00   0.0  0
 3EN  CONST_32  H35  C34  C35  C28   180.00   0.0  0
 3EN  CONST_33  H34  C33  C32  C31   180.00   0.0  0
 3EN  CONST_34  H36  C35  C28  C31   180.00   0.0  0
 3EN  CONST_35  H32  C31  C32  C33   180.00   0.0  0
 3EN  CONST_38  H18  N58  C18  C19     0.00   0.0  0
 3EN  Var_01    O7   C6   C2   C1    121.99  30.0  2
 3EN  Var_02    C31  C28  C26  C12   -85.98  30.0  3
 3EN  Var_03    C52  C45  C44  C15    93.81  30.0  2
 3EN  Var_04    O24  C10  O7   C6     -1.94  30.0  3
 3EN  Var_05    O7   C10  N11  C12  -167.02  30.0  1
 3EN  Var_06    H23  C68  C62  C19    66.32  30.0  3
 3EN  Var_07    H26  C64  C62  C19    57.24  30.0  3

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
 3EN  chir_01  C12  N11  C26  C13  negativ
 3EN  chir_02  C13  O41  C12  C14  positiv
 3EN  chir_03  C15  N58  C44  C14  negativ
 3EN  chir_04  C19  N20  C62  C18  negativ

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
 3EN  plan-1  C1   0.020
 3EN  plan-1  C2   0.020
 3EN  plan-1  C4   0.020
 3EN  plan-1  C6   0.020
 3EN  plan-1  N5   0.020
 3EN  plan-1  S3   0.020
 3EN  plan-1  H1   0.020
 3EN  plan-1  H2   0.020
 3EN  plan-2  C52  0.020
 3EN  plan-2  C51  0.020
 3EN  plan-2  C50  0.020
 3EN  plan-2  C49  0.020
 3EN  plan-2  C48  0.020
 3EN  plan-2  C45  0.020
 3EN  plan-2  C44  0.020
 3EN  plan-2  H11  0.020
 3EN  plan-2  H12  0.020
 3EN  plan-2  H13  0.020
 3EN  plan-2  H14  0.020
 3EN  plan-2  H15  0.020
 3EN  plan-3  C26  0.020
 3EN  plan-3  C28  0.020
 3EN  plan-3  C31  0.020
 3EN  plan-3  C32  0.020
 3EN  plan-3  C33  0.020
 3EN  plan-3  C34  0.020
 3EN  plan-3  C35  0.020
 3EN  plan-3  H32  0.020
 3EN  plan-3  H33  0.020
 3EN  plan-3  H34  0.020
 3EN  plan-3  H35  0.020
 3EN  plan-3  H36  0.020
 3EN  plan-4  C15  0.020
 3EN  plan-4  C19  0.020
 3EN  plan-4  N58  0.020
 3EN  plan-4  O61  0.020
 3EN  plan-4  H18  0.020
 3EN  plan-4  C18  0.020
 3EN  plan-5  C10  0.020
 3EN  plan-5  N11  0.020
 3EN  plan-5  O24  0.020
 3EN  plan-5  O7   0.020

