# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:13:57 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)c5ccc(O)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
 Z3J  Z3J  "5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide"
  ligand  54  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z3J
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
 Z3J  C10  C  CR16  0  -0.404   0.7057  27.9621   8.5187
 Z3J  C11  C  CR6   0   0.318   1.5293  28.9564   7.9653
 Z3J  C01  C  CH3   0  -0.520   4.2936  27.1425   4.6064
 Z3J  C03  C  C     0   0.446   5.6967  27.1483   6.6645
 Z3J  C05  C  CR5   0  -0.231   4.5004  26.6513   7.3969
 Z3J  C06  C  CR5   0   0.400   4.3081  25.3652   7.8100
 Z3J  C08  C  CR56  0   0.329   2.4380  26.4011   8.2541
 Z3J  C09  C  CR16  0  -0.347   1.1521  26.6648   8.6796
 Z3J  C13  C  CR6   0  -0.102   2.8315  28.6850   7.5468
 Z3J  C14  C  CH2   0  -0.374   3.7433  29.7700   7.0435
 Z3J  C16  C  CH2   0  -0.273   4.6391  30.3488   9.2330
 Z3J  C17  C  CH2   0  -0.454   6.0265  30.6819   9.7808
 Z3J  C18  C  C     0  -0.177   6.8802  30.9792   8.5354
 Z3J  C19  C  C     0  -0.117   7.7585  32.2362   8.5026
 Z3J  C21  C  C     0  -0.113   8.2219  30.2415   8.4065
 Z3J  C22  C  CH2   0  -0.250   5.8973  30.8195   7.3791
 Z3J  C23  C  CR56  0   0.153   3.2774  27.3608   7.6916
 Z3J  C24  C  CR6   0  -0.043   5.1164  24.1538   7.7511
 Z3J  C25  C  CR16  0  -0.291   6.4978  24.1781   7.9464
 Z3J  C26  C  CR16  0  -0.368   7.2473  23.0161   7.8904
 Z3J  C27  C  CR6   0   0.358   6.6294  21.7923   7.6444
 Z3J  C29  C  CR16  0  -0.325   5.2469  21.7520   7.4602
 Z3J  C30  C  CR16  0  -0.274   4.5060  22.9162   7.5165
 Z3J  N02  N  NH1   0  -0.610   5.4794  27.4595   5.3750
 Z3J  N15  N  NT    0  -0.415   4.9139  29.8868   7.8842
 Z3J  O04  O  O     0  -0.473   6.8012  27.2370   7.1845
 Z3J  O07  O  O     0  -0.462   3.0650  25.2052   8.3243
 Z3J  O12  O  OH1   0  -0.633   1.0749  30.2249   7.8370
 Z3J  O20  O  O     0  -0.509   8.9503  31.4700   8.3053
 Z3J  O28  O  OH1   0  -0.620   7.3042  20.6330   7.5797
 Z3J  H1   H  HCR6  0   0.272  -0.2980  28.2202   8.8369
 Z3J  H2   H  HCH3  0   0.264   4.5054  27.3534   3.5617
 Z3J  H3   H  HCH3  0   0.249   4.0248  26.0895   4.6904
 Z3J  H4   H  HCH3  0   0.242   3.4306  27.7413   4.8974
 Z3J  H5   H  HCR6  0   0.273   0.5214  25.9025   9.1169
 Z3J  H6   H  HCH2  0   0.253   4.0792  29.5411   6.0292
 Z3J  H7   H  HCH2  0   0.232   3.2042  30.7252   6.9759
 Z3J  H8   H  HCH2  0   0.193   4.0043  31.2512   9.2257
 Z3J  H9   H  HCH2  0   0.236   4.1194  29.5885   9.8179
 Z3J  H10  H  HCH2  0   0.240   6.4409  29.8346  10.3297
 Z3J  H11  H  HCH2  0   0.241   5.9965  31.5269  10.4691
 Z3J  H12  H  H     0   0.211   7.5621  32.9260   7.6742
 Z3J  H13  H  H     0   0.209   7.7778  32.8106   9.4354
 Z3J  H14  H  H     0   0.204   8.5097  29.6607   9.2896
 Z3J  H15  H  H     0   0.211   8.3345  29.6098   7.5206
 Z3J  H16  H  HCH2  0   0.238   6.3621  30.4504   6.4610
 Z3J  H17  H  HCH2  0   0.199   5.4467  31.8023   7.1465
 Z3J  H18  H  HCR6  0   0.270   6.9965  25.1109   8.1636
 Z3J  H19  H  HCR6  0   0.274   8.3184  23.0639   8.0527
 Z3J  H20  H  HCR6  0   0.267   4.7573  20.8055   7.2688
 Z3J  H21  H  HCR6  0   0.260   3.4369  22.8546   7.3606
 Z3J  H22  H  HNH1  0   0.396   6.2817  27.7990   4.8655
 Z3J  H24  H  HOH1  0   0.474   0.1748  30.2956   8.1733
 Z3J  H25  H  HOH1  0   0.476   8.2478  20.7776   7.7184

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
 Z3J  C01  N02  single    1.448  0.020  1.448
 Z3J  N02  C03  single    1.344  0.020  1.344
 Z3J  C03  O04  double    1.224  0.020  1.224
 Z3J  C03  C05  single    1.488  0.020  1.488
 Z3J  O28  C27  single    1.343  0.020  1.343
 Z3J  C27  C29  aromatic  1.395  0.020  1.395
 Z3J  C27  C26  aromatic  1.393  0.020  1.393
 Z3J  C29  C30  aromatic  1.381  0.020  1.381
 Z3J  C26  C25  aromatic  1.384  0.020  1.384
 Z3J  C14  C13  single    1.504  0.020  1.504
 Z3J  C14  N15  single    1.446  0.020  1.446
 Z3J  C05  C06  aromatic  1.364  0.020  1.364
 Z3J  C05  C23  aromatic  1.444  0.020  1.444
 Z3J  C30  C24  aromatic  1.400  0.020  1.400
 Z3J  C25  C24  aromatic  1.395  0.020  1.395
 Z3J  C24  C06  single    1.458  0.020  1.458
 Z3J  C22  N15  single    1.446  0.020  1.446
 Z3J  C22  C18  single    1.526  0.020  1.526
 Z3J  C06  O07  aromatic  1.355  0.020  1.355
 Z3J  C23  C13  aromatic  1.405  0.020  1.405
 Z3J  C23  C08  aromatic  1.394  0.020  1.394
 Z3J  C13  C11  aromatic  1.394  0.020  1.394
 Z3J  N15  C16  single    1.452  0.020  1.452
 Z3J  O07  C08  aromatic  1.352  0.020  1.352
 Z3J  C08  C09  aromatic  1.380  0.020  1.380
 Z3J  C11  O12  single    1.353  0.020  1.353
 Z3J  C11  C10  aromatic  1.405  0.020  1.405
 Z3J  C19  C18  single    1.534  0.020  1.534
 Z3J  C19  O20  single    1.431  0.020  1.431
 Z3J  C18  C21  single    1.537  0.020  1.537
 Z3J  C18  C17  single    1.539  0.020  1.539
 Z3J  C21  O20  single    1.432  0.020  1.432
 Z3J  C09  C10  aromatic  1.381  0.020  1.381
 Z3J  C16  C17  single    1.528  0.020  1.528
 Z3J  C10  H1   single    0.930  0.020  1.080
 Z3J  C01  H2   single    0.970  0.020  1.090
 Z3J  C01  H3   single    0.970  0.020  1.090
 Z3J  C01  H4   single    0.970  0.020  1.090
 Z3J  C09  H5   single    0.930  0.020  1.080
 Z3J  C14  H6   single    0.970  0.020  1.090
 Z3J  C14  H7   single    0.970  0.020  1.090
 Z3J  C16  H8   single    0.970  0.020  1.090
 Z3J  C16  H9   single    0.970  0.020  1.090
 Z3J  C17  H10  single    0.970  0.020  1.090
 Z3J  C17  H11  single    0.970  0.020  1.090
 Z3J  C19  H12  single    0.970  0.020  1.090
 Z3J  C19  H13  single    0.970  0.020  1.090
 Z3J  C21  H14  single    0.970  0.020  1.090
 Z3J  C21  H15  single    0.970  0.020  1.090
 Z3J  C22  H16  single    0.970  0.020  1.090
 Z3J  C22  H17  single    0.970  0.020  1.090
 Z3J  C25  H18  single    0.930  0.020  1.080
 Z3J  C26  H19  single    0.930  0.020  1.080
 Z3J  C29  H20  single    0.930  0.020  1.080
 Z3J  C30  H21  single    0.930  0.020  1.080
 Z3J  N02  H22  single    0.860  0.020  1.020
 Z3J  O12  H24  single    0.850  0.020  0.980
 Z3J  O28  H25  single    0.850  0.020  0.980

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
 Z3J  H1   C10  C09  119.25  3.000
 Z3J  H1   C10  C11  119.33  3.000
 Z3J  C09  C10  C11  121.41  3.000
 Z3J  O12  C11  C13  117.87  3.000
 Z3J  O12  C11  C10  120.26  3.000
 Z3J  C13  C11  C10  121.87  3.000
 Z3J  H4   C01  H3   108.35  3.000
 Z3J  H4   C01  H2   107.72  3.000
 Z3J  H3   C01  H2   108.04  3.000
 Z3J  H4   C01  N02  112.72  3.000
 Z3J  H3   C01  N02  111.87  3.000
 Z3J  H2   C01  N02  107.95  3.000
 Z3J  O04  C03  N02  122.46  3.000
 Z3J  O04  C03  C05  122.72  3.000
 Z3J  N02  C03  C05  114.81  3.000
 Z3J  C23  C05  C06  106.37  3.000
 Z3J  C23  C05  C03  128.10  3.000
 Z3J  C06  C05  C03  125.25  3.000
 Z3J  O07  C06  C24  115.22  3.000
 Z3J  O07  C06  C05  110.83  3.000
 Z3J  C24  C06  C05  133.87  3.000
 Z3J  O07  C08  C23  110.54  3.000
 Z3J  O07  C08  C09  125.81  3.000
 Z3J  C23  C08  C09  123.65  3.000
 Z3J  H5   C09  C08  122.23  3.000
 Z3J  H5   C09  C10  121.37  3.000
 Z3J  C08  C09  C10  116.40  3.000
 Z3J  C23  C13  C14  121.47  3.000
 Z3J  C23  C13  C11  116.68  3.000
 Z3J  C14  C13  C11  121.75  3.000
 Z3J  H7   C14  H6   106.01  3.000
 Z3J  H7   C14  N15  111.26  3.000
 Z3J  H6   C14  N15  107.92  3.000
 Z3J  H7   C14  C13  110.50  3.000
 Z3J  H6   C14  C13  110.24  3.000
 Z3J  N15  C14  C13  110.76  3.000
 Z3J  H9   C16  H8   107.43  3.000
 Z3J  H9   C16  N15  111.49  3.000
 Z3J  H8   C16  N15  111.29  3.000
 Z3J  H9   C16  C17  113.09  3.000
 Z3J  H8   C16  C17  110.27  3.000
 Z3J  N15  C16  C17  103.32  3.000
 Z3J  H11  C17  H10  107.13  3.000
 Z3J  H11  C17  C18  112.11  3.000
 Z3J  H10  C17  C18  110.27  3.000
 Z3J  H11  C17  C16  111.73  3.000
 Z3J  H10  C17  C16  110.85  3.000
 Z3J  C18  C17  C16  104.81  3.000
 Z3J  C22  C18  C21  116.66  3.000
 Z3J  C21  C18  C19   83.78  3.000
 Z3J  C22  C18  C19  116.00  3.000
 Z3J  C21  C18  C17  117.36  3.000
 Z3J  C19  C18  C17  119.56  3.000
 Z3J  C22  C18  C17  103.63  3.000
 Z3J  H13  C19  H12  108.47  3.000
 Z3J  H13  C19  O20  112.56  3.000
 Z3J  H12  C19  O20  112.47  3.000
 Z3J  H13  C19  C18  114.93  3.000
 Z3J  H12  C19  C18  115.43  3.000
 Z3J  O20  C19  C18   92.35  3.000
 Z3J  H15  C21  H14  108.64  3.000
 Z3J  H15  C21  O20  112.70  3.000
 Z3J  H14  C21  O20  112.22  3.000
 Z3J  H15  C21  C18  115.79  3.000
 Z3J  H14  C21  C18  114.60  3.000
 Z3J  O20  C21  C18   92.19  3.000
 Z3J  H17  C22  H16  107.26  3.000
 Z3J  H17  C22  N15  111.68  3.000
 Z3J  H16  C22  N15  111.38  3.000
 Z3J  H17  C22  C18  109.20  3.000
 Z3J  H16  C22  C18  113.44  3.000
 Z3J  N15  C22  C18  103.93  3.000
 Z3J  C13  C23  C08  119.97  3.000
 Z3J  C08  C23  C05  104.72  3.000
 Z3J  C13  C23  C05  135.30  3.000
 Z3J  C30  C24  C25  118.07  3.000
 Z3J  C25  C24  C06  121.93  3.000
 Z3J  C30  C24  C06  119.99  3.000
 Z3J  H18  C25  C26  118.91  3.000
 Z3J  H18  C25  C24  120.03  3.000
 Z3J  C26  C25  C24  121.05  3.000
 Z3J  H19  C26  C27  120.23  3.000
 Z3J  H19  C26  C25  119.46  3.000
 Z3J  C27  C26  C25  120.31  3.000
 Z3J  O28  C27  C29  117.81  3.000
 Z3J  C29  C27  C26  119.23  3.000
 Z3J  O28  C27  C26  122.96  3.000
 Z3J  H20  C29  C30  120.10  3.000
 Z3J  H20  C29  C27  119.78  3.000
 Z3J  C30  C29  C27  120.12  3.000
 Z3J  H21  C30  C29  118.44  3.000
 Z3J  H21  C30  C24  120.35  3.000
 Z3J  C29  C30  C24  121.21  3.000
 Z3J  H22  N02  C03  115.70  3.000
 Z3J  H22  N02  C01  117.17  3.000
 Z3J  C03  N02  C01  126.22  3.000
 Z3J  C22  N15  C16  104.35  3.000
 Z3J  C16  N15  C14  114.37  3.000
 Z3J  C22  N15  C14  113.54  3.000
 Z3J  C08  O07  C06  107.54  3.000
 Z3J  H24  O12  C11  110.45  3.000
 Z3J  C21  O20  C19   91.49  3.000
 Z3J  H25  O28  C27  110.80  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
 Z3J  CONST_01  C23  C13  C11  C10     0.00   0.0  0
 Z3J  CONST_02  C23  C08  C09  C10     0.00   0.0  0
 Z3J  CONST_03  O07  C08  C09  C10   180.00   0.0  0
 Z3J  CONST_04  C05  C23  C13  C11   180.00   0.0  0
 Z3J  CONST_05  C08  C23  C13  C11     0.00   0.0  0
 Z3J  CONST_06  C08  C09  C10  C11     0.00   0.0  0
 Z3J  CONST_09  C08  O07  C06  C05     0.00   0.0  0
 Z3J  CONST_10  O07  C08  C23  C05     0.00   0.0  0
 Z3J  CONST_11  C09  C08  C23  C05   180.00   0.0  0
 Z3J  CONST_12  C13  C23  C05  C06   180.00   0.0  0
 Z3J  CONST_13  C08  C23  C05  C06     0.00   0.0  0
 Z3J  CONST_14  C29  C30  C24  C06   180.00   0.0  0
 Z3J  CONST_15  C26  C25  C24  C06   180.00   0.0  0
 Z3J  CONST_16  C23  C08  O07  C06     0.00   0.0  0
 Z3J  CONST_17  C09  C08  O07  C06   180.00   0.0  0
 Z3J  CONST_18  C24  C06  O07  C08   180.00   0.0  0
 Z3J  CONST_19  C13  C23  C08  C09     0.00   0.0  0
 Z3J  CONST_20  C13  C11  C10  C09     0.00   0.0  0
 Z3J  CONST_21  O07  C08  C23  C13   180.00   0.0  0
 Z3J  CONST_22  C24  C06  C05  C23   180.00   0.0  0
 Z3J  CONST_23  O07  C06  C05  C23     0.00   0.0  0
 Z3J  CONST_24  C27  C29  C30  C24     0.00   0.0  0
 Z3J  CONST_25  C27  C26  C25  C24     0.00   0.0  0
 Z3J  CONST_26  C29  C27  C26  C25     0.00   0.0  0
 Z3J  CONST_27  C29  C30  C24  C25     0.00   0.0  0
 Z3J  CONST_29  C30  C29  C27  C26     0.00   0.0  0
 Z3J  CONST_30  C30  C24  C25  C26     0.00   0.0  0
 Z3J  CONST_32  C14  C13  C11  C10   180.00   0.0  0
 Z3J  CONST_33  C24  C06  C05  C03     0.00   0.0  0
 Z3J  CONST_34  O07  C06  C05  C03   180.00   0.0  0
 Z3J  CONST_35  C13  C23  C05  C03     0.00   0.0  0
 Z3J  CONST_36  C08  C23  C05  C03   180.00   0.0  0
 Z3J  CONST_37  C14  C13  C23  C05     0.00   0.0  0
 Z3J  CONST_38  C14  C13  C23  C08   180.00   0.0  0
 Z3J  CONST_39  O12  C11  C10  C09   180.00   0.0  0
 Z3J  CONST_40  O12  C11  C13  C23   180.00   0.0  0
 Z3J  CONST_41  O28  C27  C26  C25   180.00   0.0  0
 Z3J  CONST_42  O28  C27  C29  C30   180.00   0.0  0
 Z3J  CONST_43  H5   C09  C10  C11   180.00   0.0  0
 Z3J  CONST_44  H21  C30  C24  C06     0.00   0.0  0
 Z3J  CONST_45  H18  C25  C24  C06     0.00   0.0  0
 Z3J  CONST_46  H1   C10  C09  C08   180.00   0.0  0
 Z3J  CONST_47  H1   C10  C11  C13   180.00   0.0  0
 Z3J  CONST_48  H5   C09  C08  C23   180.00   0.0  0
 Z3J  CONST_49  H20  C29  C30  C24   180.00   0.0  0
 Z3J  CONST_50  H19  C26  C25  C24   180.00   0.0  0
 Z3J  CONST_51  H21  C30  C24  C25   180.00   0.0  0
 Z3J  CONST_52  H20  C29  C27  C26   180.00   0.0  0
 Z3J  CONST_53  H21  C30  C29  C27   180.00   0.0  0
 Z3J  CONST_54  H18  C25  C26  C27   180.00   0.0  0
 Z3J  CONST_55  H19  C26  C27  C29   180.00   0.0  0
 Z3J  CONST_56  H18  C25  C24  C30   180.00   0.0  0
 Z3J  CONST_57  H5   C09  C08  O07     0.00   0.0  0
 Z3J  CONST_58  C05  C03  N02  C01     0.00   0.0  0
 Z3J  CONST_59  H22  N02  C03  C05   180.00   0.0  0
 Z3J  CONST_60  O04  C03  N02  C01   180.00   0.0  0
 Z3J  CONST_61  H22  N02  C03  O04     0.00   0.0  0
 Z3J  Var_01    C18  C22  N15  C16    44.13  30.0  1
 Z3J  Var_02    C22  C18  C17  C16     1.17  30.0  1
 Z3J  Var_03    C19  C18  C17  C16   132.18  30.0  1
 Z3J  Var_04    C21  C18  C17  C16  -129.01  30.0  1
 Z3J  Var_05    N15  C22  C18  C17   -26.91  30.0  1
 Z3J  Var_06    O20  C19  C18  C17   121.19  30.0  3
 Z3J  Var_07    O20  C21  C18  C17  -123.33  30.0  3
 Z3J  Var_08    C22  N15  C16  C17   -42.98  30.0  1
 Z3J  Var_09    C21  O20  C19  C18    -3.39  30.0  1
 Z3J  Var_10    N15  C16  C17  C18    24.77  30.0  1
 Z3J  Var_11    N15  C22  C18  C19  -159.99  30.0  1
 Z3J  Var_12    N15  C22  C18  C21   103.70  30.0  1
 Z3J  Var_13    O20  C19  C18  C22  -113.50  30.0  3
 Z3J  Var_14    O20  C21  C18  C22   112.84  30.0  3
 Z3J  Var_15    N15  C14  C13  C11   118.49  30.0  2
 Z3J  Var_16    C22  N15  C14  C13   174.08  30.0  3
 Z3J  Var_17    C16  N15  C14  C13   -66.30  30.0  3
 Z3J  Var_18    C18  C22  N15  C14   169.30  30.0  1
 Z3J  Var_19    C17  C16  N15  C14  -167.63  30.0  1
 Z3J  Var_20    N15  C14  C13  C23   -57.73  30.0  2
 Z3J  Var_21    H16  C22  N15  C16   166.63  30.0  1
 Z3J  Var_22    H17  C22  N15  C16   -73.47  30.0  1
 Z3J  Var_23    H16  C22  C18  C17  -148.04  30.0  1
 Z3J  Var_24    H17  C22  C18  C17    92.39  30.0  1
 Z3J  Var_25    H12  C19  C18  C17  -122.51  30.0  3
 Z3J  Var_26    H13  C19  C18  C17     4.93  30.0  3
 Z3J  Var_27    H14  C21  C18  C17    -7.62  30.0  3
 Z3J  Var_28    H15  C21  C18  C17   120.10  30.0  3
 Z3J  Var_29    H8   C16  C17  C18   -94.25  30.0  1
 Z3J  Var_30    H9   C16  C17  C18   145.45  30.0  1
 Z3J  Var_31    H16  C22  C18  C19    78.87  30.0  1
 Z3J  Var_32    H17  C22  C18  C19   -40.69  30.0  1
 Z3J  Var_33    H14  C21  C18  C19   112.54  30.0  3
 Z3J  Var_34    H15  C21  C18  C19  -119.75  30.0  3
 Z3J  Var_35    H10  C17  C18  C19  -108.48  30.0  1
 Z3J  Var_36    H11  C17  C18  C19    10.80  30.0  1
 Z3J  Var_37    H14  C21  O20  C19  -114.37  30.0  1
 Z3J  Var_38    H15  C21  O20  C19   122.59  30.0  1
 Z3J  Var_39    H16  C22  C18  C21   -17.44  30.0  1
 Z3J  Var_40    H17  C22  C18  C21  -137.00  30.0  1
 Z3J  Var_41    H12  C19  C18  C21   119.48  30.0  3
 Z3J  Var_42    H13  C19  C18  C21  -113.08  30.0  3
 Z3J  Var_43    H10  C17  C18  C21    -9.67  30.0  1
 Z3J  Var_44    H11  C17  C18  C21   109.61  30.0  1
 Z3J  Var_45    H12  C19  O20  C21  -122.22  30.0  1
 Z3J  Var_46    H13  C19  O20  C21   114.89  30.0  1
 Z3J  Var_47    H8   C16  N15  C22    75.33  30.0  1
 Z3J  Var_48    H9   C16  N15  C22  -164.74  30.0  1
 Z3J  Var_49    H12  C19  C18  C22     2.81  30.0  3
 Z3J  Var_50    H13  C19  C18  C22   130.24  30.0  3
 Z3J  Var_51    H14  C21  C18  C22  -131.44  30.0  3
 Z3J  Var_52    H15  C21  C18  C22    -3.73  30.0  3
 Z3J  Var_53    H10  C17  C18  C22   120.52  30.0  1
 Z3J  Var_54    H11  C17  C18  C22  -120.21  30.0  1
 Z3J  Var_55    H10  C17  C16  N15   -94.18  30.0  1
 Z3J  Var_56    H11  C17  C16  N15   146.41  30.0  1
 Z3J  Var_57    N02  C03  C05  C06   109.20  30.0  2
 Z3J  Var_58    O04  C03  C05  C06   -69.11  30.0  2
 Z3J  Var_59    N02  C03  C05  C23   -63.94  30.0  2
 Z3J  Var_60    O04  C03  C05  C23   117.75  30.0  2
 Z3J  Var_61    H6   C14  C13  C11  -122.14  30.0  2
 Z3J  Var_62    H7   C14  C13  C11    -5.28  30.0  2
 Z3J  Var_63    H16  C22  N15  C14   -68.20  30.0  1
 Z3J  Var_64    H17  C22  N15  C14    51.70  30.0  1
 Z3J  Var_65    H8   C16  N15  C14   -49.31  30.0  1
 Z3J  Var_66    H9   C16  N15  C14    70.61  30.0  1
 Z3J  Var_67    H6   C14  N15  C16   172.94  30.0  1
 Z3J  Var_68    H7   C14  N15  C16    57.03  30.0  1
 Z3J  Var_69    H6   C14  N15  C22    53.33  30.0  1
 Z3J  Var_70    H7   C14  N15  C22   -62.58  30.0  1
 Z3J  Var_71    H6   C14  C13  C23    61.65  30.0  2
 Z3J  Var_72    H7   C14  C13  C23   178.50  30.0  2
 Z3J  Var_73    H2   C01  N02  C03  -169.09  30.0  3
 Z3J  Var_74    H3   C01  N02  C03   -50.35  30.0  3
 Z3J  Var_75    H4   C01  N02  C03    72.06  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
 Z3J  plan-1  C06  0.020
 Z3J  plan-1  C24  0.020
 Z3J  plan-1  C25  0.020
 Z3J  plan-1  C26  0.020
 Z3J  plan-1  C27  0.020
 Z3J  plan-1  C29  0.020
 Z3J  plan-1  C30  0.020
 Z3J  plan-1  O28  0.020
 Z3J  plan-1  H18  0.020
 Z3J  plan-1  H19  0.020
 Z3J  plan-1  H20  0.020
 Z3J  plan-1  H21  0.020
 Z3J  plan-2  C10  0.020
 Z3J  plan-2  C11  0.020
 Z3J  plan-2  C03  0.020
 Z3J  plan-2  C05  0.020
 Z3J  plan-2  C06  0.020
 Z3J  plan-2  C08  0.020
 Z3J  plan-2  C09  0.020
 Z3J  plan-2  C13  0.020
 Z3J  plan-2  C14  0.020
 Z3J  plan-2  C23  0.020
 Z3J  plan-2  C24  0.020
 Z3J  plan-2  O07  0.020
 Z3J  plan-2  O12  0.020
 Z3J  plan-2  H1   0.020
 Z3J  plan-2  H5   0.020
 Z3J  plan-3  C01  0.020
 Z3J  plan-3  C03  0.020
 Z3J  plan-3  C05  0.020
 Z3J  plan-3  N02  0.020
 Z3J  plan-3  O04  0.020
 Z3J  plan-3  H22  0.020

