# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 22:05:11 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c(cc2cccnc12)c3nc4cc(cc(OC)c4n3C)C(=O)N5CCC[C@@H](N)C5
#
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
 3Z0  3Z0  '[(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone'  ligand  60  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3Z0
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
 3Z0  C8   C  CR16  0  -0.348  -7.8360   0.3822   0.8573
 3Z0  C7   C  CR16  0  -0.231  -6.9129  -0.6356   1.0057
 3Z0  C5   C  CR15  0  -0.465  -4.3506  -1.0495   0.7211
 3Z0  C15  C  CR16  0  -0.365   1.4362   0.2709   0.8258
 3Z0  C17  C  CR16  0  -0.446   2.2919  -1.7850  -0.1576
 3Z0  C9   C  CR16  0  -0.086  -7.4137   1.6503   0.4356
 3Z0  C6   C  CR56  0   0.036  -5.5803  -0.3403   0.7205
 3Z0  C16  C  CR6   0  -0.072   2.4931  -0.5467   0.4852
 3Z0  C14  C  CR56  0   0.154   0.1516  -0.1694   0.4968
 3Z0  C21  C  CR56  0   0.278  -0.0483  -1.3851  -0.1686
 3Z0  C18  C  CR6   0   0.358   1.0270  -2.2194  -0.5117
 3Z0  C4   C  CR5   0   0.307  -3.3836  -0.1588   0.3319
 3Z0  C11  C  CR56  0   0.471  -5.2844   0.9802   0.3138
 3Z0  C12  C  CR5   0   0.423  -1.9487  -0.3842   0.2395
 3Z0  C28  C  CH2   0  -0.435   4.8774   1.8476  -1.6332
 3Z0  C29  C  CH2   0  -0.450   6.2640   2.2594  -1.1553
 3Z0  C27  C  CH2   0  -0.317   3.8712   1.8517  -0.4878
 3Z0  C32  C  CH2   0  -0.311   5.6520   1.4463   1.1102
 3Z0  C30  C  CH1   0  -0.067   6.7145   1.3934   0.0149
 3Z0  C1   C  CH3   0  -0.668  -2.9736   2.0435  -1.9617
 3Z0  C20  C  CH3   0  -0.439   1.8241  -4.2248  -1.4882
 3Z0  N10  N  N     0  -0.436  -6.1575   1.9640   0.1620
 3Z0  N13  N  N     0  -0.467  -1.0521   0.4280   0.7394
 3Z0  N22  N  NR5   0  -0.533  -1.4060  -1.4964  -0.3366
 3Z0  N3   N  NR5   0  -0.553  -3.9418   1.0787   0.0964
 3Z0  N26  N  NT    0  -0.449   4.3543   1.0249   0.6110
 3Z0  N31  N  NH2   0  -0.805   7.9689   1.8882   0.5561
 3Z0  O25  O  O     0  -0.491   4.5369  -1.0305   1.5425
 3Z0  O19  O  O2    0  -0.465   0.7494  -3.3728  -1.1391
 3Z0  H1   H  HCR6  0   0.266  -8.8846   0.2143   1.0594
 3Z0  H2   H  HCR6  0   0.267  -7.2155  -1.6243   1.3262
 3Z0  H3   H  HCR5  0   0.272  -4.1884  -2.0763   1.0086
 3Z0  H4   H  HCR6  0   0.264   1.5834   1.2137   1.3367
 3Z0  H5   H  HCR6  0   0.284   3.1575  -2.3951  -0.3776
 3Z0  H6   H  HCR6  0   0.258  -8.1433   2.4433   0.3177
 3Z0  H8   H  HCH2  0   0.225   4.9135   0.8446  -2.0696
 3Z0  H9   H  HCH2  0   0.240   6.9850   2.1930  -1.9746
 3Z0  H10  H  HCH2  0   0.217   6.2474   3.3050  -0.8283
 3Z0  H11  H  HCH2  0   0.241   3.7264   2.8711  -0.1174
 3Z0  H12  H  HCH2  0   0.274   2.9059   1.4969  -0.8358
 3Z0  H13  H  HCH2  0   0.260   5.9359   0.8268   1.9591
 3Z0  H14  H  HCH2  0   0.240   5.5629   2.4780   1.4678
 3Z0  H15  H  HCH1  0   0.204   6.7801   0.3505  -0.3348
 3Z0  H16  H  HCH3  0   0.243  -2.5479   2.9592  -2.3714
 3Z0  H17  H  HCH3  0   0.232  -2.2493   1.2433  -2.1195
 3Z0  H18  H  HCH3  0   0.236  -3.8741   1.8057  -2.5280
 3Z0  H22  H  HCH3  0   0.233   2.3706  -4.5681  -0.6065
 3Z0  H23  H  HCH3  0   0.264   1.3852  -5.0835  -1.9891
 3Z0  H24  H  HCH3  0   0.233   2.5235  -3.7362  -2.1709
 3Z0  H27  H  HNH2  0   0.345   8.3129   1.2475   1.2614
 3Z0  H28  H  HNH2  0   0.346   8.6719   1.8917  -0.1729
 3Z0  C24  C  C     0   0.512   3.8885  -0.2075   0.9073
 3Z0  C23  C  CH3   0  -0.539  -2.1062  -2.5358  -1.0673
 3Z0  C2   C  CH2   0  -0.326  -3.2906   2.2389  -0.4884
 3Z0  H7   H  HCH2  0   0.244   4.5259   2.5216  -2.4171
 3Z0  H19  H  HCH3  0   0.263  -2.1738  -3.4502  -0.4814
 3Z0  H20  H  HCH3  0   0.269  -3.1092  -2.1924  -1.2986
 3Z0  H21  H  HCH3  0   0.273  -1.5918  -2.7448  -1.9995
 3Z0  H25  H  HCH2  0   0.266  -2.3890   2.4622   0.0776
 3Z0  H26  H  HCH2  0   0.266  -3.9751   3.0748  -0.3574

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
 3Z0  N31  C30  single    1.453  0.020  1.453
 3Z0  C29  C30  single    1.524  0.020  1.524
 3Z0  C29  C28  single    1.523  0.020  1.523
 3Z0  C30  C32  single    1.527  0.020  1.527
 3Z0  C32  N26  single    1.453  0.020  1.453
 3Z0  C28  C27  single    1.525  0.020  1.525
 3Z0  N26  C27  single    1.458  0.020  1.458
 3Z0  N26  C24  single    1.350  0.020  1.350
 3Z0  O25  C24  double    1.225  0.020  1.225
 3Z0  C24  C16  single    1.497  0.020  1.497
 3Z0  C16  C17  aromatic  1.410  0.020  1.410
 3Z0  C16  C15  aromatic  1.379  0.020  1.379
 3Z0  C17  C18  aromatic  1.383  0.020  1.383
 3Z0  C15  C14  aromatic  1.397  0.020  1.397
 3Z0  C20  O19  single    1.415  0.020  1.415
 3Z0  C18  C21  aromatic  1.404  0.020  1.404
 3Z0  C18  O19  single    1.342  0.020  1.342
 3Z0  C14  C21  aromatic  1.400  0.020  1.400
 3Z0  C14  N13  aromatic  1.366  0.020  1.366
 3Z0  C21  N22  aromatic  1.373  0.020  1.373
 3Z0  N13  C12  aromatic  1.309  0.020  1.309
 3Z0  C1   C2   single    1.520  0.020  1.520
 3Z0  C2   N3   single    1.453  0.020  1.453
 3Z0  N22  C12  aromatic  1.365  0.020  1.365
 3Z0  N22  C23  single    1.451  0.020  1.451
 3Z0  C12  C4   single    1.455  0.020  1.455
 3Z0  N3   C4   aromatic  1.378  0.020  1.378
 3Z0  N3   C11  aromatic  1.364  0.020  1.364
 3Z0  C4   C5   aromatic  1.371  0.020  1.371
 3Z0  C11  N10  aromatic  1.324  0.020  1.324
 3Z0  C11  C6   aromatic  1.413  0.020  1.413
 3Z0  N10  C9   aromatic  1.323  0.020  1.323
 3Z0  C5   C6   aromatic  1.420  0.020  1.420
 3Z0  C6   C7   aromatic  1.394  0.020  1.394
 3Z0  C9   C8   aromatic  1.402  0.020  1.402
 3Z0  C7   C8   aromatic  1.382  0.020  1.382
 3Z0  C8   H1   single    0.930  0.020  1.080
 3Z0  C7   H2   single    0.930  0.020  1.080
 3Z0  C5   H3   single    0.930  0.020  1.080
 3Z0  C15  H4   single    0.930  0.020  1.080
 3Z0  C17  H5   single    0.930  0.020  1.080
 3Z0  C9   H6   single    0.930  0.020  1.080
 3Z0  C28  H7   single    0.970  0.020  1.090
 3Z0  C28  H8   single    0.970  0.020  1.090
 3Z0  C29  H9   single    0.970  0.020  1.090
 3Z0  C29  H10  single    0.970  0.020  1.090
 3Z0  C27  H11  single    0.970  0.020  1.090
 3Z0  C27  H12  single    0.970  0.020  1.090
 3Z0  C32  H13  single    0.970  0.020  1.090
 3Z0  C32  H14  single    0.970  0.020  1.090
 3Z0  C30  H15  single    0.970  0.020  1.090
 3Z0  C1   H16  single    0.970  0.020  1.090
 3Z0  C1   H17  single    0.970  0.020  1.090
 3Z0  C1   H18  single    0.970  0.020  1.090
 3Z0  C23  H19  single    0.970  0.020  1.090
 3Z0  C23  H20  single    0.970  0.020  1.090
 3Z0  C23  H21  single    0.970  0.020  1.090
 3Z0  C20  H22  single    0.970  0.020  1.090
 3Z0  C20  H23  single    0.970  0.020  1.090
 3Z0  C20  H24  single    0.970  0.020  1.090
 3Z0  C2   H25  single    0.970  0.020  1.090
 3Z0  C2   H26  single    0.970  0.020  1.090
 3Z0  N31  H27  single    0.890  0.020  1.040
 3Z0  N31  H28  single    0.890  0.020  1.040

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
 3Z0  H1   C8   C9   119.28  3.000
 3Z0  H1   C8   C7   120.89  3.000
 3Z0  C9   C8   C7   119.83  3.000
 3Z0  H2   C7   C6   121.40  3.000
 3Z0  H2   C7   C8   121.18  3.000
 3Z0  C6   C7   C8   117.41  3.000
 3Z0  H3   C5   C4   126.02  3.000
 3Z0  H3   C5   C6   127.30  3.000
 3Z0  C4   C5   C6   106.63  3.000
 3Z0  H4   C15  C14  120.70  3.000
 3Z0  H4   C15  C16  121.93  3.000
 3Z0  C14  C15  C16  117.36  3.000
 3Z0  H5   C17  C18  120.16  3.000
 3Z0  H5   C17  C16  118.30  3.000
 3Z0  C18  C17  C16  121.54  3.000
 3Z0  H6   C9   N10  116.30  3.000
 3Z0  H6   C9   C8   119.46  3.000
 3Z0  N10  C9   C8   124.24  3.000
 3Z0  C11  C6   C5   106.59  3.000
 3Z0  C5   C6   C7   136.22  3.000
 3Z0  C11  C6   C7   117.19  3.000
 3Z0  C24  C16  C17  117.44  3.000
 3Z0  C17  C16  C15  121.61  3.000
 3Z0  C24  C16  C15  120.70  3.000
 3Z0  N13  C14  C21  109.78  3.000
 3Z0  N13  C14  C15  129.10  3.000
 3Z0  C21  C14  C15  121.11  3.000
 3Z0  N22  C21  C18  132.82  3.000
 3Z0  N22  C21  C14  105.65  3.000
 3Z0  C18  C21  C14  121.52  3.000
 3Z0  O19  C18  C21  117.82  3.000
 3Z0  O19  C18  C17  125.36  3.000
 3Z0  C21  C18  C17  116.82  3.000
 3Z0  N3   C4   C12  121.85  3.000
 3Z0  N3   C4   C5   110.26  3.000
 3Z0  C12  C4   C5   127.79  3.000
 3Z0  N3   C11  N10  125.26  3.000
 3Z0  N10  C11  C6   126.10  3.000
 3Z0  N3   C11  C6   108.64  3.000
 3Z0  N22  C12  N13  113.23  3.000
 3Z0  N22  C12  C4   123.02  3.000
 3Z0  N13  C12  C4   123.71  3.000
 3Z0  H8   C28  H7   106.86  3.000
 3Z0  H8   C28  C27  108.89  3.000
 3Z0  H7   C28  C27  108.98  3.000
 3Z0  H8   C28  C29  110.05  3.000
 3Z0  H7   C28  C29  110.57  3.000
 3Z0  C27  C28  C29  111.36  3.000
 3Z0  H10  C29  H9   106.95  3.000
 3Z0  H10  C29  C30  108.51  3.000
 3Z0  H9   C29  C30  110.24  3.000
 3Z0  H10  C29  C28  109.75  3.000
 3Z0  H9   C29  C28  110.41  3.000
 3Z0  C30  C29  C28  110.88  3.000
 3Z0  H12  C27  H11  107.18  3.000
 3Z0  H12  C27  N26  110.54  3.000
 3Z0  H11  C27  N26  108.49  3.000
 3Z0  H12  C27  C28  110.18  3.000
 3Z0  H11  C27  C28  110.13  3.000
 3Z0  N26  C27  C28  110.25  3.000
 3Z0  H14  C32  H13  107.62  3.000
 3Z0  H14  C32  N26  108.22  3.000
 3Z0  H13  C32  N26  109.62  3.000
 3Z0  H14  C32  C30  108.86  3.000
 3Z0  H13  C32  C30  110.99  3.000
 3Z0  N26  C32  C30  111.41  3.000
 3Z0  H15  C30  N31  112.90  3.000
 3Z0  H15  C30  C32  107.57  3.000
 3Z0  N31  C30  C32  108.77  3.000
 3Z0  H15  C30  C29  108.16  3.000
 3Z0  C32  C30  C29  108.99  3.000
 3Z0  N31  C30  C29  110.35  3.000
 3Z0  H18  C1   H17  108.26  3.000
 3Z0  H18  C1   H16  108.11  3.000
 3Z0  H17  C1   H16  107.61  3.000
 3Z0  H18  C1   C2   111.07  3.000
 3Z0  H17  C1   C2   111.91  3.000
 3Z0  H16  C1   C2   109.75  3.000
 3Z0  H24  C20  H23  108.90  3.000
 3Z0  H24  C20  H22  108.94  3.000
 3Z0  H23  C20  H22  109.01  3.000
 3Z0  H24  C20  O19  111.78  3.000
 3Z0  H23  C20  O19  106.42  3.000
 3Z0  H22  C20  O19  111.71  3.000
 3Z0  C11  N10  C9   115.22  3.000
 3Z0  C12  N13  C14  105.34  3.000
 3Z0  C23  N22  C12  127.19  3.000
 3Z0  C23  N22  C21  126.67  3.000
 3Z0  C12  N22  C21  106.00  3.000
 3Z0  C2   N3   C11  124.26  3.000
 3Z0  C11  N3   C4   107.86  3.000
 3Z0  C2   N3   C4   127.17  3.000
 3Z0  C32  N26  C27  112.99  3.000
 3Z0  C27  N26  C24  124.66  3.000
 3Z0  C32  N26  C24  119.83  3.000
 3Z0  H28  N31  H27  105.52  3.000
 3Z0  H28  N31  C30  109.41  3.000
 3Z0  H27  N31  C30  109.70  3.000
 3Z0  C20  O19  C18  118.40  3.000
 3Z0  O25  C24  N26  122.97  3.000
 3Z0  O25  C24  C16  119.16  3.000
 3Z0  N26  C24  C16  117.81  3.000
 3Z0  H21  C23  H20  108.42  3.000
 3Z0  H21  C23  H19  109.28  3.000
 3Z0  H20  C23  H19  108.87  3.000
 3Z0  H21  C23  N22  109.99  3.000
 3Z0  H20  C23  N22  109.08  3.000
 3Z0  H19  C23  N22  111.15  3.000
 3Z0  H26  C2   H25  107.52  3.000
 3Z0  H26  C2   N3   106.43  3.000
 3Z0  H25  C2   N3   109.03  3.000
 3Z0  H26  C2   C1   110.28  3.000
 3Z0  H25  C2   C1   110.98  3.000
 3Z0  N3   C2   C1   112.39  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
 3Z0  CONST_01  C11  N10  C9   C8     0.00   0.0  0
 3Z0  CONST_02  C11  C6   C7   C8     0.00   0.0  0
 3Z0  CONST_03  C5   C6   C7   C8   180.00   0.0  0
 3Z0  CONST_04  N3   C11  C6   C7   180.00   0.0  0
 3Z0  CONST_05  N10  C11  C6   C7     0.00   0.0  0
 3Z0  CONST_06  C4   C5   C6   C7   180.00   0.0  0
 3Z0  CONST_07  N10  C9   C8   C7     0.00   0.0  0
 3Z0  CONST_10  C11  N3   C4   C5     0.00   0.0  0
 3Z0  CONST_11  N3   C11  C6   C5     0.00   0.0  0
 3Z0  CONST_12  N10  C11  C6   C5   180.00   0.0  0
 3Z0  CONST_13  C18  C17  C16  C15    0.00   0.0  0
 3Z0  CONST_14  C18  C21  C14  C15    0.00   0.0  0
 3Z0  CONST_15  N22  C21  C14  C15  180.00   0.0  0
 3Z0  CONST_16  C12  N13  C14  C15  180.00   0.0  0
 3Z0  CONST_17  C14  C15  C16  C17    0.00   0.0  0
 3Z0  CONST_18  C14  C21  C18  C17    0.00   0.0  0
 3Z0  CONST_19  N22  C21  C18  C17  180.00   0.0  0
 3Z0  CONST_20  N3   C11  N10  C9   180.00   0.0  0
 3Z0  CONST_21  C6   C11  N10  C9     0.00   0.0  0
 3Z0  CONST_22  C6   C7   C8   C9     0.00   0.0  0
 3Z0  CONST_23  C4   N3   C11  C6     0.00   0.0  0
 3Z0  CONST_24  C12  C4   C5   C6   180.00   0.0  0
 3Z0  CONST_25  N3   C4   C5   C6     0.00   0.0  0
 3Z0  CONST_26  C21  C18  C17  C16    0.00   0.0  0
 3Z0  CONST_27  C21  C14  C15  C16    0.00   0.0  0
 3Z0  CONST_28  N13  C14  C15  C16  180.00   0.0  0
 3Z0  CONST_29  C12  N22  C21  C14    0.00   0.0  0
 3Z0  CONST_30  N22  C12  N13  C14    0.00   0.0  0
 3Z0  CONST_31  C4   C12  N13  C14  180.00   0.0  0
 3Z0  CONST_32  C12  N13  C14  C21    0.00   0.0  0
 3Z0  CONST_33  N13  C12  N22  C21    0.00   0.0  0
 3Z0  CONST_34  C4   C12  N22  C21  180.00   0.0  0
 3Z0  CONST_35  N13  C14  C21  C18  180.00   0.0  0
 3Z0  CONST_36  C12  N22  C21  C18  180.00   0.0  0
 3Z0  CONST_37  N10  C11  N3   C4   180.00   0.0  0
 3Z0  CONST_38  C11  C6   C5   C4     0.00   0.0  0
 3Z0  CONST_39  C12  C4   N3   C11  180.00   0.0  0
 3Z0  CONST_40  N22  C21  C14  N13    0.00   0.0  0
 3Z0  CONST_43  C2   N3   C4   C5   180.00   0.0  0
 3Z0  CONST_44  C2   N3   C11  C6   180.00   0.0  0
 3Z0  CONST_45  O19  C18  C17  C16  180.00   0.0  0
 3Z0  CONST_46  C24  C16  C15  C14  180.00   0.0  0
 3Z0  CONST_47  O19  C18  C21  C14  180.00   0.0  0
 3Z0  CONST_48  C23  N22  C21  C14  180.00   0.0  0
 3Z0  CONST_49  C24  C16  C17  C18  180.00   0.0  0
 3Z0  CONST_50  C23  N22  C21  C18    0.00   0.0  0
 3Z0  CONST_51  C23  N22  C12  C4     0.00   0.0  0
 3Z0  CONST_52  C2   N3   C4   C12    0.00   0.0  0
 3Z0  CONST_53  N13  C12  N22  C23  180.00   0.0  0
 3Z0  CONST_54  N10  C11  N3   C2     0.00   0.0  0
 3Z0  CONST_55  O19  C18  C21  N22    0.00   0.0  0
 3Z0  CONST_56  C32  N26  C24  C16  180.00   0.0  0
 3Z0  CONST_58  H3   C5   C6   C7     0.00   0.0  0
 3Z0  CONST_59  H6   C9   C8   C7   180.00   0.0  0
 3Z0  CONST_60  H2   C7   C6   C5     0.00   0.0  0
 3Z0  CONST_61  H5   C17  C16  C15  180.00   0.0  0
 3Z0  CONST_62  H4   C15  C16  C17  180.00   0.0  0
 3Z0  CONST_63  H1   C8   C7   C6   180.00   0.0  0
 3Z0  CONST_65  O25  C24  N26  C32    0.00   0.0  0
 3Z0  Var_01    C32  N26  C27  C28   57.37  30.0  1
 3Z0  Var_02    N26  C27  C28  C29  -54.22  30.0  1
 3Z0  Var_03    C30  C29  C28  C27   54.11  30.0  1
 3Z0  Var_04    C30  C32  N26  C27  -59.65  30.0  1
 3Z0  Var_05    N26  C24  C16  C15  -52.72  30.0  1
 3Z0  Var_06    C1   C2   N3   C4    68.96  30.0  2
 3Z0  Var_07    H19  C23  N22  C21   78.29  30.0  2
 3Z0  Var_08    H22  C20  O19  C18   61.76  30.0  3
 3Z0  Var_09    H16  C1   C2   N3   176.30  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
 3Z0  chir_01  C30  N31  C29  C32  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
 3Z0  plan-1  C15  0.020
 3Z0  plan-1  C17  0.020
 3Z0  plan-1  C16  0.020
 3Z0  plan-1  C14  0.020
 3Z0  plan-1  C21  0.020
 3Z0  plan-1  C18  0.020
 3Z0  plan-1  C4   0.020
 3Z0  plan-1  C12  0.020
 3Z0  plan-1  N13  0.020
 3Z0  plan-1  N22  0.020
 3Z0  plan-1  O19  0.020
 3Z0  plan-1  H4   0.020
 3Z0  plan-1  H5   0.020
 3Z0  plan-1  C24  0.020
 3Z0  plan-1  C23  0.020
 3Z0  plan-2  C8   0.020
 3Z0  plan-2  C7   0.020
 3Z0  plan-2  C5   0.020
 3Z0  plan-2  C9   0.020
 3Z0  plan-2  C6   0.020
 3Z0  plan-2  C4   0.020
 3Z0  plan-2  C11  0.020
 3Z0  plan-2  C12  0.020
 3Z0  plan-2  N10  0.020
 3Z0  plan-2  N3   0.020
 3Z0  plan-2  H1   0.020
 3Z0  plan-2  H2   0.020
 3Z0  plan-2  H3   0.020
 3Z0  plan-2  H6   0.020
 3Z0  plan-2  C2   0.020
 3Z0  plan-3  C16  0.020
 3Z0  plan-3  C27  0.020
 3Z0  plan-3  C32  0.020
 3Z0  plan-3  N26  0.020
 3Z0  plan-3  O25  0.020
 3Z0  plan-3  C24  0.020

