# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 21:59:49 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[C@H]4C[C@@H]4c5ccccc5
#
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
 QHZ  QHZ  '1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid'  ligand  62  39  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QHZ
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
 QHZ  C1   C  CH2    0  -0.465  38.1999  21.7346   -4.7987
 QHZ  C10  C  CH1    0  -0.316  35.6829  23.8814   -7.9297
 QHZ  C11  C  CH1    0  -0.356  34.7547  23.0902   -8.8120
 QHZ  C12  C  C      0   0.247  35.2894  22.1815   -9.8544
 QHZ  C13  C  C1     0  -0.326  34.6710  22.1315  -11.1030
 QHZ  C14  C  C1     0  -0.240  35.1429  21.2946  -12.1051
 QHZ  C15  C  C1     0  -0.276  36.2518  20.4912  -11.8778
 QHZ  C16  C  C1     0  -0.237  36.8755  20.5303  -10.6370
 QHZ  C17  C  C1     0  -0.363  36.3985  21.3631   -9.6347
 QHZ  C18  C  CH2    0  -0.482  34.8732  22.7632   -7.3529
 QHZ  C19  C  CR16   0  -0.283  34.4561  25.0415   -4.1000
 QHZ  C2   C  C      0   0.437  37.1129  20.6777   -5.1141
 QHZ  C20  C  CR16   0  -0.268  34.6505  24.3039   -2.9414
 QHZ  C21  C  CR16   0  -0.254  35.7567  23.4817   -2.8009
 QHZ  C22  C  CR6    0  -0.170  39.8909  24.3959   -3.7841
 QHZ  C23  C  CR16   0  -0.335  40.9339  23.9875   -4.5961
 QHZ  C24  C  CR6    0   0.405  41.5142  24.9041   -5.4758
 QHZ  C25  C  CH3    0  -0.439  43.1344  25.3060   -7.1618
 QHZ  C26  C  CR16   0  -0.365  41.0298  26.2102   -5.5233
 QHZ  C27  C  CR16   0  -0.229  39.9843  26.5920   -4.6915
 QHZ  C28  C  CR16   0  -0.257  39.4006  25.6976   -3.8119
 QHZ  C3   C  CR6    0   0.309  36.7024  23.4226   -3.8171
 QHZ  C4   C  CR16   0  -0.283  36.5328  24.1817   -4.9678
 QHZ  C5   C  CR6    0   0.344  35.3970  24.9656   -5.1177
 QHZ  C6   C  CR15   0  -0.065  34.7236  27.3860   -7.4718
 QHZ  C7   C  CR5    0  -0.400  35.0605  26.3716   -8.3890
 QHZ  C8   C  C      0   0.345  35.0952  26.5057   -9.8872
 QHZ  C9   C  CR5    0   0.474  35.3542  25.2802   -7.5926
 QHZ  N1   N  N      0  -0.657  37.8448  22.5886   -3.6666
 QHZ  N2   N  NR5    0  -0.463  35.2042  25.7021   -6.3049
 QHZ  N3   N  N      0  -0.286  34.8169  26.9811   -6.2248
 QHZ  O1   O  OS     0  -0.644  40.0067  22.1054   -2.4992
 QHZ  O2   O  OC    -1  -0.573  36.2574  20.4472   -4.2494
 QHZ  O3   O  O      0  -0.606  37.2560  20.1343   -6.2270
 QHZ  O4   O  OC    -1  -0.582  35.6923  25.6170  -10.5244
 QHZ  O5   O  O      0  -0.599  34.5287  27.5170  -10.3506
 QHZ  O6   O  O2     0  -0.464  42.5257  24.4383   -6.2238
 QHZ  O7   O  OS     0  -0.638  38.4910  23.9058   -1.6277
 QHZ  S1   S  S      0   1.350  39.0865  23.2016   -2.7490
 QHZ  H2   H  HCH2   0   0.275  39.1115  21.1902   -4.5492
 QHZ  H1   H  HCH2   0   0.241  38.4265  22.3187   -5.6956
 QHZ  H6   H  HCH1   0   0.285  36.7401  23.6783   -8.0785
 QHZ  H7   H  HCH1   0   0.253  33.8481  23.6075   -9.1033
 QHZ  H8   H  H      0   0.245  33.8066  22.7573  -11.2920
 QHZ  H9   H  H      0   0.249  34.6435  21.2741  -13.0656
 QHZ  H10  H  H      0   0.248  36.6246  19.8391  -12.6571
 QHZ  H11  H  H      0   0.249  37.7385  19.9051  -10.4453
 QHZ  H12  H  H      0   0.246  36.8977  21.3571   -8.6723
 QHZ  H14  H  HCH2   0   0.261  34.0327  23.0120   -6.7167
 QHZ  H13  H  HCH2   0   0.270  35.3938  21.8577   -7.0692
 QHZ  H15  H  HCR6   0   0.269  33.5745  25.6568   -4.2175
 QHZ  H16  H  HCR6   0   0.263  33.9141  24.3518   -2.1503
 QHZ  H17  H  HCR6   0   0.261  35.8814  22.8777   -1.9136
 QHZ  H18  H  HCR6   0   0.288  41.3153  22.9751   -4.5589
 QHZ  H21  H  HCH3   0   0.262  43.9054  24.7253   -7.6616
 QHZ  H20  H  HCH3   0   0.233  42.4210  25.6618   -7.9094
 QHZ  H19  H  HCH3   0   0.232  43.6009  26.1680   -6.6783
 QHZ  H22  H  HCR6   0   0.291  41.4564  26.9437   -6.1937
 QHZ  H23  H  HCR6   0   0.273  39.6243  27.6113   -4.7337
 QHZ  H24  H  HCR6   0   0.281  38.5928  26.0113   -3.1667
 QHZ  H3   H  HCR6   0   0.283  37.2830  24.1705   -5.7466
 QHZ  H4   H  HCR5   0   0.251  34.4305  28.4023   -7.6892

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
 QHZ  C14  C15  aromatic  1.388  0.020  1.388
 QHZ  C14  C13  aromatic  1.388  0.020  1.388
 QHZ  C15  C16  aromatic  1.389  0.020  1.389
 QHZ  C13  C12  aromatic  1.394  0.020  1.394
 QHZ  C16  C17  aromatic  1.388  0.020  1.388
 QHZ  O5   C8   deloc     1.248  0.020  1.248
 QHZ  O4   C8   deloc     1.246  0.020  1.246
 QHZ  C12  C17  aromatic  1.396  0.020  1.396
 QHZ  C12  C11  single    1.483  0.020  1.483
 QHZ  C8   C7   single    1.505  0.020  1.505
 QHZ  C11  C10  single    1.505  0.020  1.505
 QHZ  C11  C18  single    1.500  0.020  1.500
 QHZ  C7   C6   aromatic  1.408  0.020  1.408
 QHZ  C7   C9   aromatic  1.383  0.020  1.383
 QHZ  C10  C18  single    1.496  0.020  1.496
 QHZ  C10  C9   single    1.476  0.020  1.476
 QHZ  C6   N3   aromatic  1.314  0.020  1.314
 QHZ  C9   N2   aromatic  1.363  0.020  1.363
 QHZ  C25  O6   single    1.415  0.020  1.415
 QHZ  N3   N2   aromatic  1.339  0.020  1.339
 QHZ  N2   C5   single    1.410  0.020  1.410
 QHZ  O6   C24  single    1.342  0.020  1.342
 QHZ  C26  C24  aromatic  1.394  0.020  1.394
 QHZ  C26  C27  aromatic  1.390  0.020  1.390
 QHZ  C24  C23  aromatic  1.397  0.020  1.397
 QHZ  C5   C4   aromatic  1.388  0.020  1.388
 QHZ  C5   C19  aromatic  1.388  0.020  1.388
 QHZ  C4   C3   aromatic  1.389  0.020  1.389
 QHZ  O3   C2   deloc     1.247  0.020  1.247
 QHZ  C27  C28  aromatic  1.384  0.020  1.384
 QHZ  C1   C2   single    1.549  0.020  1.549
 QHZ  C1   N1   single    1.462  0.020  1.462
 QHZ  C23  C22  aromatic  1.383  0.020  1.383
 QHZ  C2   O2   deloc     1.238  0.020  1.238
 QHZ  C19  C20  aromatic  1.387  0.020  1.387
 QHZ  C28  C22  aromatic  1.391  0.020  1.391
 QHZ  C3   N1   single    1.422  0.020  1.422
 QHZ  C3   C21  aromatic  1.389  0.020  1.389
 QHZ  C22  S1   single    1.773  0.020  1.773
 QHZ  N1   S1   single    1.661  0.020  1.661
 QHZ  C20  C21  aromatic  1.385  0.020  1.385
 QHZ  S1   O1   double    1.453  0.020  1.453
 QHZ  S1   O7   double    1.452  0.020  1.452
 QHZ  C1   H2   single    0.970  0.020  1.090
 QHZ  C1   H1   single    0.970  0.020  1.090
 QHZ  C10  H6   single    0.970  0.020  1.090
 QHZ  C11  H7   single    0.970  0.020  1.090
 QHZ  C13  H8   single    0.930  0.020  1.080
 QHZ  C14  H9   single    0.930  0.020  1.080
 QHZ  C15  H10  single    0.930  0.020  1.080
 QHZ  C16  H11  single    0.930  0.020  1.080
 QHZ  C17  H12  single    0.930  0.020  1.080
 QHZ  C18  H14  single    0.970  0.020  1.090
 QHZ  C18  H13  single    0.970  0.020  1.090
 QHZ  C19  H15  single    0.930  0.020  1.080
 QHZ  C20  H16  single    0.930  0.020  1.080
 QHZ  C21  H17  single    0.930  0.020  1.080
 QHZ  C23  H18  single    0.930  0.020  1.080
 QHZ  C25  H21  single    0.970  0.020  1.090
 QHZ  C25  H20  single    0.970  0.020  1.090
 QHZ  C25  H19  single    0.970  0.020  1.090
 QHZ  C26  H22  single    0.930  0.020  1.080
 QHZ  C27  H23  single    0.930  0.020  1.080
 QHZ  C28  H24  single    0.930  0.020  1.080
 QHZ  C4   H3   single    0.930  0.020  1.080
 QHZ  C6   H4   single    0.930  0.020  1.080

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
 QHZ  H1   C1   H2   106.31  3.000
 QHZ  H1   C1   N1   111.92  3.000
 QHZ  H2   C1   N1   108.51  3.000
 QHZ  H1   C1   C2   110.05  3.000
 QHZ  H2   C1   C2   107.01  3.000
 QHZ  N1   C1   C2   112.70  3.000
 QHZ  H6   C10  C9   115.15  3.000
 QHZ  H6   C10  C18  116.07  3.000
 QHZ  C9   C10  C18  119.98  3.000
 QHZ  H6   C10  C11  114.92  3.000
 QHZ  C9   C10  C11  119.65  3.000
 QHZ  C18  C10  C11   59.96  3.000
 QHZ  H7   C11  C18  115.57  3.000
 QHZ  H7   C11  C12  113.91  3.000
 QHZ  C18  C11  C12  121.46  3.000
 QHZ  H7   C11  C10  114.99  3.000
 QHZ  C18  C11  C10   59.72  3.000
 QHZ  C12  C11  C10  120.79  3.000
 QHZ  C17  C12  C13  118.18  3.000
 QHZ  C17  C12  C11  122.36  3.000
 QHZ  C13  C12  C11  119.45  3.000
 QHZ  H8   C13  C14  119.56  3.000
 QHZ  H8   C13  C12  119.29  3.000
 QHZ  C14  C13  C12  121.15  3.000
 QHZ  H9   C14  C15  120.18  3.000
 QHZ  H9   C14  C13  119.67  3.000
 QHZ  C15  C14  C13  120.15  3.000
 QHZ  H10  C15  C16  120.36  3.000
 QHZ  H10  C15  C14  120.39  3.000
 QHZ  C16  C15  C14  119.25  3.000
 QHZ  H11  C16  C17  119.51  3.000
 QHZ  H11  C16  C15  119.98  3.000
 QHZ  C17  C16  C15  120.51  3.000
 QHZ  H12  C17  C16  118.65  3.000
 QHZ  H12  C17  C12  120.59  3.000
 QHZ  C16  C17  C12  120.76  3.000
 QHZ  H13  C18  H14  114.30  3.000
 QHZ  H13  C18  C11  118.38  3.000
 QHZ  H14  C18  C11  117.39  3.000
 QHZ  H13  C18  C10  117.77  3.000
 QHZ  H14  C18  C10  118.34  3.000
 QHZ  C11  C18  C10   60.32  3.000
 QHZ  H15  C19  C5   120.26  3.000
 QHZ  H15  C19  C20  120.50  3.000
 QHZ  C5   C19  C20  119.23  3.000
 QHZ  O3   C2   O2   128.43  3.000
 QHZ  O2   C2   C1   118.03  3.000
 QHZ  O3   C2   C1   113.50  3.000
 QHZ  H16  C20  C21  119.71  3.000
 QHZ  H16  C20  C19  119.46  3.000
 QHZ  C21  C20  C19  120.81  3.000
 QHZ  H17  C21  C3   119.88  3.000
 QHZ  H17  C21  C20  120.47  3.000
 QHZ  C3   C21  C20  119.64  3.000
 QHZ  S1   C22  C28  118.81  3.000
 QHZ  S1   C22  C23  119.06  3.000
 QHZ  C28  C22  C23  122.02  3.000
 QHZ  H18  C23  C24  119.28  3.000
 QHZ  H18  C23  C22  121.43  3.000
 QHZ  C24  C23  C22  119.28  3.000
 QHZ  O6   C24  C26  124.64  3.000
 QHZ  C26  C24  C23  119.48  3.000
 QHZ  O6   C24  C23  115.88  3.000
 QHZ  H19  C25  H20  108.93  3.000
 QHZ  H19  C25  H21  108.79  3.000
 QHZ  H20  C25  H21  108.80  3.000
 QHZ  H19  C25  O6   111.96  3.000
 QHZ  H20  C25  O6   111.85  3.000
 QHZ  H21  C25  O6   106.40  3.000
 QHZ  H22  C26  C27  118.79  3.000
 QHZ  H22  C26  C24  121.31  3.000
 QHZ  C27  C26  C24  119.90  3.000
 QHZ  H23  C27  C28  119.57  3.000
 QHZ  H23  C27  C26  119.07  3.000
 QHZ  C28  C27  C26  121.36  3.000
 QHZ  H24  C28  C27  120.49  3.000
 QHZ  H24  C28  C22  121.55  3.000
 QHZ  C27  C28  C22  117.96  3.000
 QHZ  N1   C3   C4   120.41  3.000
 QHZ  N1   C3   C21  119.62  3.000
 QHZ  C4   C3   C21  119.98  3.000
 QHZ  H3   C4   C5   119.71  3.000
 QHZ  H3   C4   C3   120.42  3.000
 QHZ  C5   C4   C3   119.87  3.000
 QHZ  N2   C5   C4   119.84  3.000
 QHZ  C4   C5   C19  120.42  3.000
 QHZ  N2   C5   C19  119.73  3.000
 QHZ  H4   C6   N3   120.01  3.000
 QHZ  H4   C6   C7   127.71  3.000
 QHZ  N3   C6   C7   112.27  3.000
 QHZ  C9   C7   C8   129.72  3.000
 QHZ  C9   C7   C6   104.14  3.000
 QHZ  C8   C7   C6   126.14  3.000
 QHZ  O5   C8   O4   127.26  3.000
 QHZ  O4   C8   C7   117.18  3.000
 QHZ  O5   C8   C7   115.55  3.000
 QHZ  N2   C9   C7   106.04  3.000
 QHZ  N2   C9   C10  122.25  3.000
 QHZ  C7   C9   C10  131.60  3.000
 QHZ  S1   N1   C3   116.25  3.000
 QHZ  S1   N1   C1   117.50  3.000
 QHZ  C3   N1   C1   117.11  3.000
 QHZ  N3   N2   C9   112.59  3.000
 QHZ  N3   N2   C5   119.21  3.000
 QHZ  C9   N2   C5   128.20  3.000
 QHZ  N2   N3   C6   104.95  3.000
 QHZ  C25  O6   C24  118.74  3.000
 QHZ  O7   S1   O1   119.54  3.000
 QHZ  O7   S1   N1   107.40  3.000
 QHZ  O1   S1   N1   106.85  3.000
 QHZ  O7   S1   C22  108.07  3.000
 QHZ  O1   S1   C22  108.73  3.000
 QHZ  N1   S1   C22  105.38  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
 QHZ  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 QHZ  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 QHZ  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 QHZ  CONST_04  C16  C17  C12  C13     0.00   0.0  0
 QHZ  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 QHZ  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 QHZ  CONST_09  C3   C4   C5   C19     0.00   0.0  0
 QHZ  CONST_10  C3   C21  C20  C19     0.00   0.0  0
 QHZ  CONST_11  N2   C5   C19  C20   180.00   0.0  0
 QHZ  CONST_12  C4   C5   C19  C20     0.00   0.0  0
 QHZ  CONST_13  C4   C3   C21  C20     0.00   0.0  0
 QHZ  CONST_14  C5   C4   C3   C21     0.00   0.0  0
 QHZ  CONST_15  C5   C19  C20  C21     0.00   0.0  0
 QHZ  CONST_16  C26  C24  C23  C22     0.00   0.0  0
 QHZ  CONST_17  C26  C27  C28  C22     0.00   0.0  0
 QHZ  CONST_18  C27  C26  C24  C23     0.00   0.0  0
 QHZ  CONST_19  C27  C28  C22  C23     0.00   0.0  0
 QHZ  CONST_20  C28  C27  C26  C24     0.00   0.0  0
 QHZ  CONST_21  C28  C22  C23  C24     0.00   0.0  0
 QHZ  CONST_22  N2   C5   C4   C3    180.00   0.0  0
 QHZ  CONST_25  C7   C9   N2   C5    180.00   0.0  0
 QHZ  CONST_26  C6   N3   N2   C5    180.00   0.0  0
 QHZ  CONST_27  N2   C9   C7   C6      0.00   0.0  0
 QHZ  CONST_28  C9   N2   N3   C6      0.00   0.0  0
 QHZ  CONST_29  N2   N3   C6   C7      0.00   0.0  0
 QHZ  CONST_30  N3   N2   C9   C7      0.00   0.0  0
 QHZ  CONST_31  N3   C6   C7   C9      0.00   0.0  0
 QHZ  CONST_32  C6   C7   C9   C10   180.00   0.0  0
 QHZ  CONST_33  N3   N2   C9   C10   180.00   0.0  0
 QHZ  CONST_34  C5   N2   C9   C10     0.00   0.0  0
 QHZ  CONST_35  C14  C13  C12  C11   180.00   0.0  0
 QHZ  CONST_36  C16  C17  C12  C11   180.00   0.0  0
 QHZ  CONST_37  C8   C7   C9   C10     0.00   0.0  0
 QHZ  CONST_38  N1   C3   C21  C20   180.00   0.0  0
 QHZ  CONST_39  O6   C24  C23  C22   180.00   0.0  0
 QHZ  CONST_40  S1   C22  C23  C24   180.00   0.0  0
 QHZ  CONST_41  O6   C24  C26  C27   180.00   0.0  0
 QHZ  CONST_42  S1   C22  C28  C27   180.00   0.0  0
 QHZ  CONST_43  N1   C3   C4   C5    180.00   0.0  0
 QHZ  CONST_44  N3   C6   C7   C8    180.00   0.0  0
 QHZ  CONST_45  N2   C9   C7   C8    180.00   0.0  0
 QHZ  CONST_46  H8   C13  C12  C11     0.00   0.0  0
 QHZ  CONST_47  H12  C17  C12  C11     0.00   0.0  0
 QHZ  CONST_48  H9   C14  C13  C12   180.00   0.0  0
 QHZ  CONST_49  H11  C16  C17  C12   180.00   0.0  0
 QHZ  CONST_50  H10  C15  C14  C13   180.00   0.0  0
 QHZ  CONST_51  H3   C4   C5   C19   180.00   0.0  0
 QHZ  CONST_52  H17  C21  C20  C19   180.00   0.0  0
 QHZ  CONST_53  H15  C19  C20  C21   180.00   0.0  0
 QHZ  CONST_54  H23  C27  C28  C22   180.00   0.0  0
 QHZ  CONST_55  H22  C26  C24  C23   180.00   0.0  0
 QHZ  CONST_56  H24  C28  C22  C23   180.00   0.0  0
 QHZ  CONST_57  H18  C23  C24  C26   180.00   0.0  0
 QHZ  CONST_58  H16  C20  C21  C3    180.00   0.0  0
 QHZ  CONST_59  H4   C6   C7   C9    180.00   0.0  0
 QHZ  Var_01    C13  C12  C11  C10  -139.12  30.0  2
 QHZ  Var_02    C12  C11  C18  C10   109.73  30.0  1
 QHZ  Var_03    C7   C9   C10  C11   -53.99  30.0  2
 QHZ  Var_04    C9   C10  C18  C11   109.04  30.0  1
 QHZ  Var_05    C3   N1   S1   C22   -75.97  30.0  2
 QHZ  Var_06    N1   S1   C22  C23   -90.11  30.0  2
 QHZ  Var_07    C26  C24  O6   C25    -1.90  30.0  2
 QHZ  Var_08    O5   C8   C7   C6    -14.71  30.0  2
 QHZ  Var_09    H21  C25  O6   C24  -179.02  30.0  3
 QHZ  Var_10    O3   C2   C1   N1    165.73  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
 QHZ  chir_01  C10  C11  C18  C9   both
 QHZ  chir_02  C11  C12  C10  C18  both

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
 QHZ  plan-1  C10  0.020
 QHZ  plan-1  C5   0.020
 QHZ  plan-1  C6   0.020
 QHZ  plan-1  C7   0.020
 QHZ  plan-1  C8   0.020
 QHZ  plan-1  C9   0.020
 QHZ  plan-1  N2   0.020
 QHZ  plan-1  N3   0.020
 QHZ  plan-1  H4   0.020
 QHZ  plan-2  C11  0.020
 QHZ  plan-2  C12  0.020
 QHZ  plan-2  C13  0.020
 QHZ  plan-2  C14  0.020
 QHZ  plan-2  C15  0.020
 QHZ  plan-2  C16  0.020
 QHZ  plan-2  C17  0.020
 QHZ  plan-2  H8   0.020
 QHZ  plan-2  H9   0.020
 QHZ  plan-2  H10  0.020
 QHZ  plan-2  H11  0.020
 QHZ  plan-2  H12  0.020
 QHZ  plan-3  C22  0.020
 QHZ  plan-3  C23  0.020
 QHZ  plan-3  C24  0.020
 QHZ  plan-3  C26  0.020
 QHZ  plan-3  C27  0.020
 QHZ  plan-3  C28  0.020
 QHZ  plan-3  O6   0.020
 QHZ  plan-3  S1   0.020
 QHZ  plan-3  H18  0.020
 QHZ  plan-3  H22  0.020
 QHZ  plan-3  H23  0.020
 QHZ  plan-3  H24  0.020
 QHZ  plan-4  C19  0.020
 QHZ  plan-4  C20  0.020
 QHZ  plan-4  C21  0.020
 QHZ  plan-4  C3   0.020
 QHZ  plan-4  C4   0.020
 QHZ  plan-4  C5   0.020
 QHZ  plan-4  N1   0.020
 QHZ  plan-4  N2   0.020
 QHZ  plan-4  H15  0.020
 QHZ  plan-4  H16  0.020
 QHZ  plan-4  H17  0.020
 QHZ  plan-4  H3   0.020
 QHZ  plan-5  C1   0.020
 QHZ  plan-5  C3   0.020
 QHZ  plan-5  N1   0.020
 QHZ  plan-5  S1   0.020
 QHZ  plan-6  C1   0.020
 QHZ  plan-6  C2   0.020
 QHZ  plan-6  O2   0.020
 QHZ  plan-6  O3   0.020
 QHZ  plan-7  C7   0.020
 QHZ  plan-7  C8   0.020
 QHZ  plan-7  O4   0.020
 QHZ  plan-7  O5   0.020

