# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 09:59:24 2022
#   Inital geometry file: a 199 line input string
#   Ligand name: 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)CC[C@H](C)NC1=O
#
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
 QOH  QOH  11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide  ligand  90  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QOH
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
 QOH  C4   C  CH2   0  -0.420  54.5960  -133.3228  35.6183
 QOH  C5   C  CH2   0  -0.425  53.3152  -132.8185  34.9607
 QOH  C6   C  CH2   0  -0.425  53.4460  -131.4375  34.3254
 QOH  C7   C  CH2   0  -0.416  52.1114  -130.8026  33.9447
 QOH  C8   C  CH2   0  -0.424  51.2977  -131.5977  32.9284
 QOH  C10  C  CH1   0  -0.230  49.0999  -131.6462  31.5812
 QOH  C15  C  C     0   0.531  61.2538  -134.4220  37.4604
 QOH  C17  C  CH1   0  -0.199  61.7548  -135.8544  39.3917
 QOH  C21  C  CH2   0  -0.486  59.4503  -138.7287  40.6882
 QOH  C22  C  CH2   0  -0.307  59.8419  -138.9951  42.1429
 QOH  C24  C  C     0   0.552  61.7110  -137.7297  43.1494
 QOH  C26  C  CH2   0  -0.575  63.1996  -137.7645  43.4447
 QOH  C28  C  CH1   0  -0.082  64.2375  -135.7361  42.2604
 QOH  C27  C  CH2   0  -0.440  63.8493  -136.3917  43.5844
 QOH  C29  C  CH3   0  -0.648  64.8930  -134.3781  42.4795
 QOH  N30  N  NH1   0  -0.628  63.0794  -135.6316  41.3907
 QOH  C31  C  C     0   0.538  63.1254  -135.7946  40.0601
 QOH  O32  O  O     0  -0.485  64.1540  -135.9761  39.4268
 QOH  O25  O  O     0  -0.499  60.9914  -136.8266  43.5590
 QOH  N23  N  NH1   0  -0.628  61.2398  -138.7842  42.4587
 QOH  C19  C  CH1   0   0.067  59.8044  -137.3217  40.1920
 QOH  O20  O  OH1   0  -0.672  58.9174  -136.8606  39.1913
 QOH  C18  C  CH2   0  -0.471  61.1984  -137.2839  39.5861
 QOH  N16  N  NH1   0  -0.617  61.8618  -135.4841  38.0069
 QOH  O33  O  O     0  -0.480  60.5045  -133.6726  38.0648
 QOH  C14  C  CH1   0  -0.170  61.6164  -134.1608  35.9964
 QOH  C34  C  CH1   0   0.026  62.5810  -132.9712  35.9248
 QOH  C36  C  CH3   0  -0.699  63.8676  -133.2210  36.6949
 QOH  O35  O  OH1   0  -0.664  62.8305  -132.7559  34.5519
 QOH  N13  N  NH1   0  -0.642  60.4259  -133.8618  35.2439
 QOH  C12  C  C     0   0.549  59.4014  -134.7272  35.1687
 QOH  O37  O  O     0  -0.498  59.4410  -135.8242  35.7116
 QOH  C1   C  CH2   0  -0.557  58.1851  -134.2439  34.4161
 QOH  C2   C  CH2   0  -0.416  56.9972  -134.0709  35.3629
 QOH  C3   C  CH2   0  -0.419  55.7681  -133.5087  34.6623
 QOH  C9   C  CH2   0  -0.391  50.0440  -130.8522  32.4853
 QOH  C11  C  CH3   0  -0.655  49.7637  -132.0540  30.2697
 QOH  C40  C  CH3   0  -0.648  47.8314  -130.8436  31.3077
 QOH  H1   H  HCH2  0   0.216  54.3889  -134.2776  36.1121
 QOH  H2   H  HCH2  0   0.207  54.8896  -132.6291  36.4141
 QOH  H3   H  HCH2  0   0.214  52.5239  -132.7856  35.7172
 QOH  H4   H  HCH2  0   0.212  52.9854  -133.5451  34.2117
 QOH  H5   H  HCH2  0   0.211  54.0819  -131.4912  33.4360
 QOH  H6   H  HCH2  0   0.213  53.9623  -130.7725  35.0261
 QOH  H7   H  HCH2  0   0.213  52.3001  -129.8019  33.5420
 QOH  H8   H  HCH2  0   0.205  51.5109  -130.6551  34.8492
 QOH  H9   H  HCH2  0   0.211  51.0091  -132.5635  33.3555
 QOH  H10  H  HCH2  0   0.210  51.9298  -131.8248  32.0638
 QOH  H11  H  HCH1  0   0.206  48.8133  -132.5597  32.1166
 QOH  H12  H  HCH1  0   0.283  61.0846  -135.1346  39.8652
 QOH  H13  H  HCH2  0   0.245  58.3669  -138.8703  40.6335
 QOH  H14  H  HCH2  0   0.232  59.8897  -139.4838  40.0284
 QOH  H15  H  HCH2  0   0.247  59.2552  -138.3539  42.7989
 QOH  H16  H  HCH2  0   0.254  59.5859  -140.0252  42.3961
 QOH  H17  H  HCH2  0   0.282  63.3056  -138.3021  44.3925
 QOH  H18  H  HCH2  0   0.255  63.7302  -138.3657  42.7016
 QOH  H19  H  HCH1  0   0.244  64.9501  -136.3921  41.7557
 QOH  H20  H  HCH2  0   0.249  64.7639  -136.4935  44.1715
 QOH  H21  H  HCH2  0   0.235  63.1969  -135.7256  44.1550
 QOH  H22  H  HCH3  0   0.228  65.7851  -134.4752  43.0995
 QOH  H23  H  HCH3  0   0.236  65.1917  -133.9321  41.5309
 QOH  H24  H  HCH3  0   0.223  64.2087  -133.6904  42.9794
 QOH  H25  H  HNH1  0   0.397  62.2016  -135.3732  41.8166
 QOH  H26  H  HNH1  0   0.398  61.8977  -139.4780  42.1406
 QOH  H27  H  HCH1  0   0.208  59.7788  -136.6403  41.0553
 QOH  H28  H  HOH1  0   0.446  58.0491  -136.7386  39.5876
 QOH  H29  H  HCH2  0   0.255  61.1770  -137.8056  38.6251
 QOH  H30  H  HCH2  0   0.260  61.8663  -137.8632  40.2226
 QOH  H31  H  HNH1  0   0.399  62.4587  -136.0513  37.4252
 QOH  H32  H  HCH1  0   0.269  62.1222  -135.0376  35.5729
 QOH  H33  H  HCH1  0   0.220  62.0699  -132.1017  36.3616
 QOH  H34  H  HCH3  0   0.238  63.6949  -133.3003  37.7676
 QOH  H35  H  HCH3  0   0.233  64.3620  -134.1333  36.3573
 QOH  H36  H  HCH3  0   0.244  64.5542  -132.3865  36.5443
 QOH  H37  H  HOH1  0   0.455  63.3437  -131.9461  34.4636
 QOH  H38  H  HNH1  0   0.403  60.3746  -132.9851  34.7508
 QOH  H39  H  HCH2  0   0.256  57.9398  -134.9799  33.6462
 QOH  H40  H  HCH2  0   0.245  58.3866  -133.3006  33.9034
 QOH  H41  H  HCH2  0   0.225  56.7519  -135.0321  35.8217
 QOH  H42  H  HCH2  0   0.224  57.2832  -133.4018  36.1811
 QOH  H43  H  HCH2  0   0.219  56.0296  -132.5541  34.1960
 QOH  H44  H  HCH2  0   0.211  55.4720  -134.1761  33.8453
 QOH  H45  H  HCH2  0   0.201  50.3343  -129.9274  31.9720
 QOH  H46  H  HCH2  0   0.210  49.4899  -130.5392  33.3776
 QOH  H47  H  HCH3  0   0.226  50.6253  -132.7036  30.4275
 QOH  H48  H  HCH3  0   0.222  49.0644  -132.5917  29.6268
 QOH  H49  H  HCH3  0   0.209  50.1073  -131.1739  29.7195
 QOH  H50  H  HCH3  0   0.221  47.3247  -130.5695  32.2349
 QOH  H51  H  HCH3  0   0.210  48.0649  -129.9196  30.7730
 QOH  H52  H  HCH3  0   0.222  47.1247  -131.4081  30.6970

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
 QOH  C11  C10  single  1.525  0.020  1.525
 QOH  C10  C40  single  1.526  0.020  1.526
 QOH  C10  C9   single  1.529  0.020  1.529
 QOH  C8   C9   single  1.524  0.020  1.524
 QOH  C8   C7   single  1.526  0.020  1.526
 QOH  C6   C7   single  1.526  0.020  1.526
 QOH  C6   C5   single  1.526  0.020  1.526
 QOH  C1   C2   single  1.529  0.020  1.529
 QOH  C1   C12  single  1.510  0.020  1.510
 QOH  C3   C2   single  1.522  0.020  1.522
 QOH  C3   C4   single  1.524  0.020  1.524
 QOH  O35  C34  single  1.412  0.020  1.412
 QOH  C12  N13  single  1.343  0.020  1.343
 QOH  C12  O37  double  1.225  0.020  1.225
 QOH  C5   C4   single  1.526  0.020  1.526
 QOH  N13  C14  single  1.440  0.020  1.440
 QOH  C34  C14  single  1.533  0.020  1.533
 QOH  C34  C36  single  1.520  0.020  1.520
 QOH  C14  C15  single  1.531  0.020  1.531
 QOH  C15  O33  double  1.220  0.020  1.220
 QOH  C15  N16  single  1.340  0.020  1.340
 QOH  N16  C17  single  1.437  0.020  1.437
 QOH  C17  C18  single  1.546  0.020  1.546
 QOH  C17  C31  single  1.526  0.020  1.526
 QOH  O20  C19  single  1.415  0.020  1.415
 QOH  C18  C19  single  1.520  0.020  1.520
 QOH  O32  C31  double  1.221  0.020  1.221
 QOH  C31  N30  single  1.341  0.020  1.341
 QOH  C19  C21  single  1.533  0.020  1.533
 QOH  C21  C22  single  1.530  0.020  1.530
 QOH  N30  C28  single  1.452  0.020  1.452
 QOH  C22  N23  single  1.449  0.020  1.449
 QOH  N23  C24  single  1.346  0.020  1.346
 QOH  C28  C29  single  1.524  0.020  1.524
 QOH  C28  C27  single  1.528  0.020  1.528
 QOH  C26  C24  single  1.518  0.020  1.518
 QOH  C26  C27  single  1.525  0.020  1.525
 QOH  C24  O25  double  1.225  0.020  1.225
 QOH  C4   H1   single  0.970  0.020  1.090
 QOH  C4   H2   single  0.970  0.020  1.090
 QOH  C5   H3   single  0.970  0.020  1.090
 QOH  C5   H4   single  0.970  0.020  1.090
 QOH  C6   H5   single  0.970  0.020  1.090
 QOH  C6   H6   single  0.970  0.020  1.090
 QOH  C7   H7   single  0.970  0.020  1.090
 QOH  C7   H8   single  0.970  0.020  1.090
 QOH  C8   H9   single  0.970  0.020  1.090
 QOH  C8   H10  single  0.970  0.020  1.090
 QOH  C10  H11  single  0.970  0.020  1.090
 QOH  C17  H12  single  0.970  0.020  1.090
 QOH  C21  H13  single  0.970  0.020  1.090
 QOH  C21  H14  single  0.970  0.020  1.090
 QOH  C22  H15  single  0.970  0.020  1.090
 QOH  C22  H16  single  0.970  0.020  1.090
 QOH  C26  H17  single  0.970  0.020  1.090
 QOH  C26  H18  single  0.970  0.020  1.090
 QOH  C28  H19  single  0.970  0.020  1.090
 QOH  C27  H20  single  0.970  0.020  1.090
 QOH  C27  H21  single  0.970  0.020  1.090
 QOH  C29  H22  single  0.970  0.020  1.090
 QOH  C29  H23  single  0.970  0.020  1.090
 QOH  C29  H24  single  0.970  0.020  1.090
 QOH  N30  H25  single  0.860  0.020  1.020
 QOH  N23  H26  single  0.860  0.020  1.020
 QOH  C19  H27  single  0.970  0.020  1.090
 QOH  O20  H28  single  0.850  0.020  0.980
 QOH  C18  H29  single  0.970  0.020  1.090
 QOH  C18  H30  single  0.970  0.020  1.090
 QOH  N16  H31  single  0.860  0.020  1.020
 QOH  C14  H32  single  0.970  0.020  1.090
 QOH  C34  H33  single  0.970  0.020  1.090
 QOH  C36  H34  single  0.970  0.020  1.090
 QOH  C36  H35  single  0.970  0.020  1.090
 QOH  C36  H36  single  0.970  0.020  1.090
 QOH  O35  H37  single  0.850  0.020  0.980
 QOH  N13  H38  single  0.860  0.020  1.020
 QOH  C1   H39  single  0.970  0.020  1.090
 QOH  C1   H40  single  0.970  0.020  1.090
 QOH  C2   H41  single  0.970  0.020  1.090
 QOH  C2   H42  single  0.970  0.020  1.090
 QOH  C3   H43  single  0.970  0.020  1.090
 QOH  C3   H44  single  0.970  0.020  1.090
 QOH  C9   H45  single  0.970  0.020  1.090
 QOH  C9   H46  single  0.970  0.020  1.090
 QOH  C11  H47  single  0.970  0.020  1.090
 QOH  C11  H48  single  0.970  0.020  1.090
 QOH  C11  H49  single  0.970  0.020  1.090
 QOH  C40  H50  single  0.970  0.020  1.090
 QOH  C40  H51  single  0.970  0.020  1.090
 QOH  C40  H52  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
 QOH  H2   C4   H1   105.98  3.000
 QOH  H2   C4   C3   109.06  3.000
 QOH  H1   C4   C3   108.79  3.000
 QOH  H2   C4   C5   109.19  3.000
 QOH  H1   C4   C5   108.91  3.000
 QOH  C3   C4   C5   114.56  3.000
 QOH  H4   C5   H3   105.96  3.000
 QOH  H4   C5   C6   109.99  3.000
 QOH  H3   C5   C6   108.81  3.000
 QOH  H4   C5   C4   109.17  3.000
 QOH  H3   C5   C4   108.59  3.000
 QOH  C6   C5   C4   114.00  3.000
 QOH  H6   C6   H5   106.00  3.000
 QOH  H6   C6   C7   108.61  3.000
 QOH  H5   C6   C7   109.01  3.000
 QOH  H6   C6   C5   108.88  3.000
 QOH  H5   C6   C5   110.11  3.000
 QOH  C7   C6   C5   113.92  3.000
 QOH  H8   C7   H7   105.96  3.000
 QOH  H8   C7   C8   109.13  3.000
 QOH  H7   C7   C8   108.86  3.000
 QOH  H8   C7   C6   109.23  3.000
 QOH  H7   C7   C6   108.74  3.000
 QOH  C8   C7   C6   114.57  3.000
 QOH  H10  C8   H9   106.10  3.000
 QOH  H10  C8   C9   110.29  3.000
 QOH  H9   C8   C9   109.15  3.000
 QOH  H10  C8   C7   109.04  3.000
 QOH  H9   C8   C7   109.91  3.000
 QOH  C9   C8   C7   112.17  3.000
 QOH  H11  C10  C40  107.96  3.000
 QOH  H11  C10  C11  108.10  3.000
 QOH  C40  C10  C11  110.38  3.000
 QOH  H11  C10  C9   107.76  3.000
 QOH  C40  C10  C9   110.25  3.000
 QOH  C11  C10  C9   112.23  3.000
 QOH  C14  C15  O33  120.97  3.000
 QOH  O33  C15  N16  124.29  3.000
 QOH  C14  C15  N16  114.69  3.000
 QOH  H12  C17  N16  107.08  3.000
 QOH  H12  C17  C18  109.53  3.000
 QOH  N16  C17  C18  112.72  3.000
 QOH  H12  C17  C31  109.61  3.000
 QOH  C18  C17  C31  107.72  3.000
 QOH  N16  C17  C31  110.18  3.000
 QOH  H14  C21  H13  106.15  3.000
 QOH  H14  C21  C19  110.19  3.000
 QOH  H13  C21  C19  109.34  3.000
 QOH  H14  C21  C22  110.50  3.000
 QOH  H13  C21  C22  106.17  3.000
 QOH  C19  C21  C22  114.10  3.000
 QOH  H16  C22  H15  106.84  3.000
 QOH  H16  C22  N23  108.26  3.000
 QOH  H15  C22  N23  107.63  3.000
 QOH  H16  C22  C21  108.96  3.000
 QOH  H15  C22  C21  109.42  3.000
 QOH  N23  C22  C21  115.40  3.000
 QOH  N23  C24  O25  122.92  3.000
 QOH  O25  C24  C26  121.86  3.000
 QOH  N23  C24  C26  115.17  3.000
 QOH  H18  C26  H17  105.75  3.000
 QOH  H18  C26  C27  110.52  3.000
 QOH  H17  C26  C27  108.75  3.000
 QOH  H18  C26  C24  110.88  3.000
 QOH  H17  C26  C24  105.94  3.000
 QOH  C27  C26  C24  114.52  3.000
 QOH  H19  C28  N30  106.67  3.000
 QOH  H19  C28  C29  108.73  3.000
 QOH  N30  C28  C29  111.41  3.000
 QOH  H19  C28  C27  107.97  3.000
 QOH  C29  C28  C27  111.54  3.000
 QOH  N30  C28  C27  110.32  3.000
 QOH  H21  C27  H20  106.03  3.000
 QOH  H21  C27  C28  110.03  3.000
 QOH  H20  C27  C28  107.05  3.000
 QOH  H21  C27  C26  110.00  3.000
 QOH  H20  C27  C26  108.80  3.000
 QOH  C28  C27  C26  114.53  3.000
 QOH  H24  C29  H23  108.22  3.000
 QOH  H24  C29  H22  107.96  3.000
 QOH  H23  C29  H22  107.88  3.000
 QOH  H24  C29  C28  110.97  3.000
 QOH  H23  C29  C28  110.95  3.000
 QOH  H22  C29  C28  110.75  3.000
 QOH  H25  N30  C31  118.66  3.000
 QOH  H25  N30  C28  117.34  3.000
 QOH  C31  N30  C28  123.92  3.000
 QOH  O32  C31  N30  124.15  3.000
 QOH  N30  C31  C17  114.10  3.000
 QOH  O32  C31  C17  121.56  3.000
 QOH  H26  N23  C24  118.23  3.000
 QOH  H26  N23  C22  117.45  3.000
 QOH  C24  N23  C22  124.32  3.000
 QOH  H27  C19  C18  108.58  3.000
 QOH  H27  C19  O20  109.79  3.000
 QOH  C18  C19  O20  106.55  3.000
 QOH  H27  C19  C21  108.00  3.000
 QOH  C18  C19  C21  111.31  3.000
 QOH  O20  C19  C21  112.53  3.000
 QOH  H28  O20  C19  108.41  3.000
 QOH  H30  C18  H29  105.77  3.000
 QOH  H30  C18  C19  108.43  3.000
 QOH  H29  C18  C19  108.68  3.000
 QOH  H30  C18  C17  110.15  3.000
 QOH  H29  C18  C17  109.73  3.000
 QOH  C19  C18  C17  113.77  3.000
 QOH  H31  N16  C17  117.06  3.000
 QOH  H31  N16  C15  118.63  3.000
 QOH  C17  N16  C15  124.28  3.000
 QOH  H32  C14  N13  110.20  3.000
 QOH  H32  C14  C34  108.18  3.000
 QOH  N13  C14  C34  109.55  3.000
 QOH  H32  C14  C15  110.00  3.000
 QOH  C34  C14  C15  109.04  3.000
 QOH  N13  C14  C15  109.84  3.000
 QOH  H33  C34  O35  110.36  3.000
 QOH  H33  C34  C36  108.80  3.000
 QOH  O35  C34  C36  111.60  3.000
 QOH  H33  C34  C14  107.62  3.000
 QOH  C36  C34  C14  112.41  3.000
 QOH  O35  C34  C14  105.95  3.000
 QOH  H36  C36  H35  108.16  3.000
 QOH  H36  C36  H34  106.94  3.000
 QOH  H35  C36  H34  108.40  3.000
 QOH  H36  C36  C34  109.69  3.000
 QOH  H35  C36  C34  111.35  3.000
 QOH  H34  C36  C34  112.13  3.000
 QOH  H37  O35  C34  108.16  3.000
 QOH  H38  N13  C12  119.65  3.000
 QOH  H38  N13  C14  118.60  3.000
 QOH  C12  N13  C14  121.75  3.000
 QOH  C1   C12  O37  122.26  3.000
 QOH  O37  C12  N13  121.85  3.000
 QOH  C1   C12  N13  115.85  3.000
 QOH  H40  C1   H39  106.99  3.000
 QOH  H40  C1   C2   109.65  3.000
 QOH  H39  C1   C2   109.76  3.000
 QOH  H40  C1   C12  111.22  3.000
 QOH  H39  C1   C12  108.45  3.000
 QOH  C2   C1   C12  110.70  3.000
 QOH  H42  C2   H41  106.40  3.000
 QOH  H42  C2   C3   109.21  3.000
 QOH  H41  C2   C3   109.68  3.000
 QOH  H42  C2   C1   109.21  3.000
 QOH  H41  C2   C1   109.56  3.000
 QOH  C3   C2   C1   112.59  3.000
 QOH  H44  C3   H43  106.15  3.000
 QOH  H44  C3   C2   109.66  3.000
 QOH  H43  C3   C2   108.99  3.000
 QOH  H44  C3   C4   109.52  3.000
 QOH  H43  C3   C4   110.17  3.000
 QOH  C2   C3   C4   112.17  3.000
 QOH  H46  C9   H45  105.90  3.000
 QOH  H46  C9   C10  108.51  3.000
 QOH  H45  C9   C10  108.93  3.000
 QOH  H46  C9   C8   108.59  3.000
 QOH  H45  C9   C8   109.31  3.000
 QOH  C10  C9   C8   115.19  3.000
 QOH  H49  C11  H48  107.55  3.000
 QOH  H49  C11  H47  107.70  3.000
 QOH  H48  C11  H47  107.33  3.000
 QOH  H49  C11  C10  110.74  3.000
 QOH  H48  C11  C10  111.06  3.000
 QOH  H47  C11  C10  112.25  3.000
 QOH  H52  C40  H51  107.58  3.000
 QOH  H52  C40  H50  107.73  3.000
 QOH  H51  C40  H50  107.61  3.000
 QOH  H52  C40  C10  111.50  3.000
 QOH  H51  C40  C10  110.78  3.000
 QOH  H50  C40  C10  111.45  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
 QOH  CONST_01  C28  N30  C31  C17   180.00   0.0  0
 QOH  CONST_02  C26  C24  N23  C22   180.00   0.0  0
 QOH  CONST_03  O25  C24  N23  C22     0.00   0.0  0
 QOH  CONST_04  O32  C31  N30  C28     0.00   0.0  0
 QOH  CONST_05  H25  N30  C31  C17     0.00   0.0  0
 QOH  CONST_06  H26  N23  C24  C26     0.00   0.0  0
 QOH  CONST_07  C14  C15  N16  C17   180.00   0.0  0
 QOH  CONST_08  O33  C15  N16  C17     0.00   0.0  0
 QOH  CONST_09  C1   C12  N13  C14   180.00   0.0  0
 QOH  CONST_10  O37  C12  N13  C14     0.00   0.0  0
 QOH  CONST_11  H31  N16  C15  O33   180.00   0.0  0
 QOH  CONST_12  H38  N13  C12  O37   180.00   0.0  0
 QOH  Var_01    C24  N23  C22  C21   105.50  30.0  1
 QOH  Var_02    C28  C27  C26  C24   -82.96  30.0  1
 QOH  Var_03    N23  C24  C26  C27   151.69  30.0  1
 QOH  Var_04    C19  C21  C22  N23   -56.00  30.0  1
 QOH  Var_05    C1   C2   C3   C4   -179.24  30.0  3
 QOH  Var_06    C7   C6   C5   C4   -167.20  30.0  1
 QOH  Var_07    C8   C7   C6   C5    -60.56  30.0  3
 QOH  Var_08    C2   C3   C4   C5   -177.47  30.0  1
 QOH  Var_09    C9   C8   C7   C6   -174.42  30.0  1
 QOH  Var_10    C3   C4   C5   C6    -62.33  30.0  3
 QOH  Var_11    C10  C9   C8   C7   -173.77  30.0  3
 QOH  Var_12    C11  C10  C9   C8    -61.49  30.0  1
 QOH  Var_13    C2   C1   C12  N13  -113.15  30.0  1
 QOH  Var_14    C3   C2   C1   C12   176.74  30.0  3
 QOH  Var_15    H47  C11  C10  C9     61.61  30.0  3
 QOH  Var_16    H50  C40  C10  C9    -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
 QOH  chir_01  C17  N16  C18  C31  negativ
 QOH  chir_02  C28  N30  C29  C27  negativ
 QOH  chir_03  C19  O20  C18  C21  positiv
 QOH  chir_04  C14  N13  C34  C15  negativ
 QOH  chir_05  C34  O35  C14  C36  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
 QOH  plan-1  C15  0.020
 QOH  plan-1  C17  0.020
 QOH  plan-1  N16  0.020
 QOH  plan-1  O33  0.020
 QOH  plan-1  C14  0.020
 QOH  plan-1  H31  0.020
 QOH  plan-2  C22  0.020
 QOH  plan-2  C24  0.020
 QOH  plan-2  C26  0.020
 QOH  plan-2  O25  0.020
 QOH  plan-2  N23  0.020
 QOH  plan-2  H26  0.020
 QOH  plan-3  C17  0.020
 QOH  plan-3  C28  0.020
 QOH  plan-3  N30  0.020
 QOH  plan-3  C31  0.020
 QOH  plan-3  O32  0.020
 QOH  plan-3  H25  0.020
 QOH  plan-4  C14  0.020
 QOH  plan-4  N13  0.020
 QOH  plan-4  C12  0.020
 QOH  plan-4  O37  0.020
 QOH  plan-4  C1   0.020
 QOH  plan-4  H38  0.020

