# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 02:43:50 2020
#   Inital geometry file: a 307 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(=O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C
#
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
 AOH  AOH  'None                     '  ligand  121  61  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AOH
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
 AOH  C1    C   CH2    0  -0.229   -5.0173   0.5591  -2.4229
 AOH  C2    C   C1     0  -0.324   -6.3848   0.1866  -1.9663
 AOH  C3    C   C      0   0.126   -7.2365  -0.6478  -2.5675
 AOH  C4    C   CH3    0  -0.732   -6.9513  -1.4123  -3.8260
 AOH  C5    C   CH2    0  -0.482   -8.6155  -0.8433  -1.9974
 AOH  C6    C   CH2    0  -0.495   -9.7115  -0.1615  -2.8336
 AOH  C7    C   C1     0  -0.272  -11.0723  -0.4310  -2.2702
 AOH  C8    C   C      0   0.115  -11.8156   0.3768  -1.5092
 AOH  C9    C   CH3    0  -0.730  -11.4112   1.7642  -1.1053
 AOH  C10   C   CH2    0  -0.481  -13.1436  -0.0931  -0.9764
 AOH  C11   C   CH2    0  -0.490  -13.1293  -0.3397   0.5410
 AOH  C15   C   CH3    0  -0.721  -13.9032  -3.1280   1.6997
 AOH  C14   C   CH3    0  -0.706  -16.2389  -2.2218   1.9747
 AOH  C13   C   C      0   0.078  -14.8276  -1.9580   1.5344
 AOH  C12   C   C1     0  -0.253  -14.4719  -0.7677   1.0440
 AOH  NB    N   N     -1  -0.768    4.4865  -2.3254   0.9289
 AOH  ND    N   N     -1  -0.768    4.5726   1.7460   0.5354
 AOH  C1A   C   CR56   0   0.403    1.6054   0.9064   0.8947
 AOH  C1B   C   CR56   0   0.304    3.3918  -3.1128   1.1330
 AOH  C1C   C   CR56   0   0.359    7.3464  -1.3915   0.4970
 AOH  C1D   C   CR56   0   0.312    5.6281   2.6341   0.3261
 AOH  C2A   C   CR15   0  -0.353    0.1401   0.5443   1.0132
 AOH  C2B   C   CR5    0  -0.082    3.7755  -4.4607   1.1801
 AOH  C2C   C   CR5    0  -0.004    8.7359  -0.9961   0.3007
 AOH  C2D   C   CR5    0  -0.119    5.1599   3.9446   0.2188
 AOH  C3A   C   CR15   0  -0.316    0.1964  -0.9029   1.5254
 AOH  C3B   C   CR5    0  -0.017    5.1724  -4.4857   0.9983
 AOH  C3C   C   CR5    0  -0.028    8.7538   0.3565   0.2029
 AOH  C3D   C   CR55   0  -0.089    3.7365   3.8449   0.3682
 AOH  C4A   C   CR56   0   0.409    1.6307  -1.3093   1.2408
 AOH  C4B   C   CR56   0   0.288    5.5792  -3.1516   0.8449
 AOH  C4C   C   CR56   0   0.382    7.3669   0.8244   0.3187
 AOH  C4D   C   C      0   0.328    3.4707   2.4821   0.5545
 AOH  CAA   C   CH2    0  -0.418   -0.5866   0.6978  -0.3261
 AOH  CAB   C   CH2    0  -0.528    6.0317  -5.7078   0.9282
 AOH  CAC   C   CH1    0  -0.053    9.9365   1.2444  -0.0414
 AOH  CAD   C   CR5    0   0.266    2.5159   4.5569   0.3932
 AOH  CBA   C   CH2    0  -0.588   -2.0816   0.4626  -0.1830
 AOH  CBB   C   CH3    0  -0.651    6.0477  -6.3521  -0.4588
 AOH  CBC   C   CH3    0  -0.689   10.3874   1.1796  -1.4977
 AOH  CBD   C   CR15   0  -0.653    1.3778   3.4916   0.5921
 AOH  CED   C   CH3    0  -0.424   -1.4813   4.4986   2.6983
 AOH  CGA   C   C      0   0.608   -2.8527   0.6761  -1.4576
 AOH  CGD   C   C      0   0.609    0.6130   3.8542   1.8363
 AOH  CHA   C   CR56   0  -0.075    2.0917   2.1624   0.7099
 AOH  CHB   C   CR16   0  -0.548    2.0512  -2.5953   1.2988
 AOH  CHC   C   CR16   0  -0.538    6.9203  -2.6818   0.6437
 AOH  CHD   C   CR16   0  -0.599    6.9753   2.1416   0.2405
 AOH  CMA   C   CH3    0  -0.649   -0.1326  -0.9974   3.0138
 AOH  CMB   C   CH3    0  -0.758    2.8824  -5.6458   1.3691
 AOH  CMC   C   CH3    0  -0.766    9.8627  -1.9719   0.2166
 AOH  CMD   C   CH3    0  -0.757    5.9558   5.1862  -0.0068
 AOH  NA    N   N     -1  -0.745    2.4007  -0.1993   0.9716
 AOH  NC    N   N      0  -0.805    6.5524  -0.2641   0.5012
 AOH  O1    O   OH1    0  -0.672   10.9770   0.8760   0.8500
 AOH  O1A   O   O      0  -0.454   -2.3936   1.1125  -2.4842
 AOH  O1D   O   O      0  -0.449    1.0924   3.8931   2.9428
 AOH  O2A   O   O2     0  -0.462   -4.1277   0.3359  -1.3134
 AOH  O2D   O   O2     0  -0.451   -0.6611   4.1392   1.5878
 AOH  OBD   O   O      0  -0.500    2.2601   5.7588   0.2984
 AOH  MG    MG  MG     0   0.969    4.5037  -0.2871   0.7464
 AOH  H12   H   HCH2   0   0.245   -4.6870  -0.0172  -3.2877
 AOH  H11   H   HCH2   0   0.245   -4.9822   1.6166  -2.7001
 AOH  H2    H   H      0   0.240   -6.7182   0.6920  -1.0634
 AOH  H43   H   HCH3   0   0.241   -7.2526  -2.4551  -3.7085
 AOH  H41   H   HCH3   0   0.248   -7.5281  -1.0147  -4.6645
 AOH  H42   H   HCH3   0   0.246   -5.9036  -1.3981  -4.1191
 AOH  H52   H   HCH2   0   0.234   -8.8329  -1.9150  -1.9337
 AOH  H51   H   HCH2   0   0.240   -8.6626  -0.4513  -0.9787
 AOH  H61   H   HCH2   0   0.239   -9.4994   0.9081  -2.8858
 AOH  H62   H   HCH2   0   0.238   -9.6691  -0.5331  -3.8611
 AOH  H71   H   H      0   0.221  -11.4678  -1.4221  -2.4826
 AOH  H92   H   HCH3   0   0.234  -12.1774   2.4876  -1.3958
 AOH  H91   H   HCH3   0   0.240  -11.3076   1.8446  -0.0208
 AOH  H93   H   HCH3   0   0.241  -10.4680   2.0799  -1.5458
 AOH  H101  H   HCH2   0   0.225  -13.9170   0.6492  -1.2057
 AOH  H102  H   HCH2   0   0.234  -13.4377  -1.0185  -1.4777
 AOH  H112  H   HCH2   0   0.235  -12.3577  -1.0763   0.7700
 AOH  H111  H   HCH2   0   0.233  -12.8365   0.5814   1.0547
 AOH  H151  H   HCH3   0   0.234  -14.2809  -3.9942   1.1503
 AOH  H1    H   HCH3   0   0.239  -12.8876  -2.9362   1.3596
 AOH  H5    H   HCH3   0   0.234  -13.8519  -3.4303   2.7489
 AOH  H141  H   HCH3   0   0.230  -16.2742  -2.5099   3.0288
 AOH  H142  H   HCH3   0   0.236  -16.8823  -1.3525   1.8415
 AOH  H143  H   HCH3   0   0.230  -16.6729  -3.0535   1.4133
 AOH  H121  H   H      0   0.220  -15.2456  -0.0062   0.9711
 AOH  HAA2  H   HCH2   0   0.247   -0.4166   1.7021  -0.7181
 AOH  HAA1  H   HCH2   0   0.235   -0.1578   0.0038  -1.0549
 AOH  H6    H   HCH2   0   0.219    7.0590  -5.4709   1.2193
 AOH  H3    H   HCH2   0   0.214    5.6868  -6.4518   1.6546
 AOH  HAC   H   HCH1   0   0.208    9.6443   2.2827   0.1627
 AOH  HBA2  H   HCH2   0   0.276   -2.2942  -0.5445   0.1861
 AOH  HBA1  H   HCH2   0   0.275   -2.4965   1.1415   0.5709
 AOH  H4    H   HCH3   0   0.213    6.6765  -7.2449  -0.4815
 AOH  HBB1  H   HCH3   0   0.217    5.0425  -6.6447  -0.7667
 AOH  H7    H   HCH3   0   0.213    6.4310  -5.6538  -1.2045
 AOH  HBC1  H   HCH3   0   0.228   10.6982   0.1701  -1.7701
 AOH  HBC3  H   HCH3   0   0.229    9.5702   1.4714  -2.1585
 AOH  HBC2  H   HCH3   0   0.227   11.2204   1.8613  -1.6876
 AOH  HBD   H   HCR5   0   0.279    0.7137   3.5416  -0.2772
 AOH  HED3  H   HCH3   0   0.250   -2.4711   4.6886   2.2925
 AOH  HED1  H   HCH3   0   0.235   -1.5407   3.6922   3.4293
 AOH  HED2  H   HCH3   0   0.237   -1.1166   5.4001   3.1904
 AOH  HHB   H   HCR6   0   0.197    1.2859  -3.3350   1.5116
 AOH  HHC2  H   HCR6   0   0.209    7.6858  -3.4493   0.6095
 AOH  HHD1  H   HCR6   0   0.203    7.7466   2.8876   0.0961
 AOH  HMA3  H   HCH3   0   0.223   -1.1590  -0.6771   3.2055
 AOH  HMA2  H   HCH3   0   0.228   -0.0246  -2.0193   3.3784
 AOH  HMA1  H   HCH3   0   0.221    0.5316  -0.3603   3.6019
 AOH  HMB3  H   HCH3   0   0.216    2.5415  -6.0779   0.4225
 AOH  HMB2  H   HCH3   0   0.222    3.3892  -6.4485   1.9097
 AOH  HMB1  H   HCH3   0   0.225    1.9853  -5.3963   1.9393
 AOH  HMC3  H   HCH3   0   0.230    9.6869  -2.7027  -0.5759
 AOH  HMC1  H   HCH3   0   0.248   10.8159  -1.4885   0.0236
 AOH  HMC2  H   HCH3   0   0.233    9.9621  -2.5396   1.1451
 AOH  HMD1  H   HCH3   0   0.218    5.6662   5.7011  -0.9274
 AOH  HMD3  H   HCH3   0   0.219    5.8298   5.9097   0.8036
 AOH  HMD2  H   HCH3   0   0.227    7.0237   4.9770  -0.0823
 AOH  H8    H   HOH1   0   0.446   11.7422   1.4244   0.6486
 AOH  H2A   H   HCR5   0   0.236   -0.3612   1.1893   1.7444
 AOH  H3A   H   HCR5   0   0.237   -0.4970  -1.5496   0.9799

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
 AOH  C1   C2    single    1.489  0.020  1.489
 AOH  C1   O2A   single    1.440  0.020  1.440
 AOH  C2   C3    double    1.335  0.020  1.335
 AOH  C3   C4    single    1.500  0.020  1.500
 AOH  C3   C5    single    1.505  0.020  1.505
 AOH  C5   C6    single    1.538  0.020  1.538
 AOH  C6   C7    single    1.497  0.020  1.497
 AOH  C7   C8    double    1.336  0.020  1.336
 AOH  C8   C9    single    1.500  0.020  1.500
 AOH  C8   C10   single    1.506  0.020  1.506
 AOH  C10  C11   single    1.537  0.020  1.537
 AOH  C11  C12   single    1.496  0.020  1.496
 AOH  C15  C13   single    1.500  0.020  1.500
 AOH  C14  C13   single    1.502  0.020  1.502
 AOH  C13  C12   double    1.336  0.020  1.336
 AOH  NB   C1B   double    1.364  0.020  1.364
 AOH  NB   C4B   single    1.372  0.020  1.372
 AOH  NB   MG    single    2.046  0.020  2.046
 AOH  ND   C1D   single    1.395  0.020  1.395
 AOH  ND   C4D   double    1.325  0.020  1.325
 AOH  ND   MG    single    2.045  0.020  2.045
 AOH  C1A  C2A   single    1.514  0.020  1.514
 AOH  C1A  CHA   double    1.360  0.020  1.360
 AOH  C1A  NA    single    1.364  0.020  1.364
 AOH  C1B  C2B   single    1.402  0.020  1.402
 AOH  C1B  CHB   single    1.447  0.020  1.447
 AOH  C1C  C2C   aromatic  1.458  0.020  1.458
 AOH  C1C  CHC   single    1.367  0.020  1.367
 AOH  C1C  NC    aromatic  1.379  0.020  1.379
 AOH  C1D  C2D   single    1.396  0.020  1.396
 AOH  C1D  CHD   double    1.437  0.020  1.437
 AOH  C2A  C3A   single    1.536  0.020  1.536
 AOH  C2A  CAA   single    1.532  0.020  1.532
 AOH  C2B  C3B   double    1.409  0.020  1.409
 AOH  C2B  CMB   single    1.496  0.020  1.496
 AOH  C2C  C3C   aromatic  1.356  0.020  1.356
 AOH  C2C  CMC   single    1.493  0.020  1.493
 AOH  C2D  C3D   double    1.435  0.020  1.435
 AOH  C2D  CMD   single    1.492  0.020  1.492
 AOH  C3A  C4A   single    1.518  0.020  1.518
 AOH  C3A  CMA   single    1.527  0.020  1.527
 AOH  C3B  C4B   single    1.403  0.020  1.403
 AOH  C3B  CAB   single    1.496  0.020  1.496
 AOH  C3C  C4C   aromatic  1.468  0.020  1.468
 AOH  C3C  CAC   single    1.499  0.020  1.499
 AOH  C3D  C4D   single    1.401  0.020  1.401
 AOH  C3D  CAD   single    1.413  0.020  1.413
 AOH  C4A  CHB   double    1.354  0.020  1.354
 AOH  C4A  NA    single    1.377  0.020  1.377
 AOH  C4B  CHC   double    1.435  0.020  1.435
 AOH  C4C  CHD   single    1.376  0.020  1.376
 AOH  C4C  NC    aromatic  1.372  0.020  1.372
 AOH  C4D  CHA   single    1.424  0.020  1.424
 AOH  CAA  CBA   single    1.520  0.020  1.520
 AOH  CAB  CBB   single    1.529  0.020  1.529
 AOH  CAC  CBC   single    1.526  0.020  1.526
 AOH  CAC  O1    single    1.419  0.020  1.419
 AOH  CAD  CBD   single    1.572  0.020  1.572
 AOH  CAD  OBD   double    1.233  0.020  1.233
 AOH  CBA  CGA   single    1.505  0.020  1.505
 AOH  CBD  CGD   single    1.505  0.020  1.505
 AOH  CBD  CHA   single    1.513  0.020  1.513
 AOH  CED  O2D   single    1.427  0.020  1.427
 AOH  CGA  O1A   double    1.206  0.020  1.206
 AOH  CGA  O2A   single    1.327  0.020  1.327
 AOH  CGD  O1D   double    1.207  0.020  1.207
 AOH  CGD  O2D   single    1.329  0.020  1.329
 AOH  NA   MG    single    2.117  0.020  2.117
 AOH  NC   MG    single    2.063  0.020  2.063
 AOH  C1   H12   single    0.970  0.020  1.090
 AOH  C1   H11   single    0.970  0.020  1.090
 AOH  C2   H2    single    0.930  0.020  1.080
 AOH  C4   H43   single    0.970  0.020  1.090
 AOH  C4   H41   single    0.970  0.020  1.090
 AOH  C4   H42   single    0.970  0.020  1.090
 AOH  C5   H52   single    0.970  0.020  1.090
 AOH  C5   H51   single    0.970  0.020  1.090
 AOH  C6   H61   single    0.970  0.020  1.090
 AOH  C6   H62   single    0.970  0.020  1.090
 AOH  C7   H71   single    0.930  0.020  1.080
 AOH  C9   H92   single    0.970  0.020  1.090
 AOH  C9   H91   single    0.970  0.020  1.090
 AOH  C9   H93   single    0.970  0.020  1.090
 AOH  C10  H101  single    0.970  0.020  1.090
 AOH  C10  H102  single    0.970  0.020  1.090
 AOH  C11  H112  single    0.970  0.020  1.090
 AOH  C11  H111  single    0.970  0.020  1.090
 AOH  C15  H151  single    0.970  0.020  1.090
 AOH  C15  H1    single    0.970  0.020  1.090
 AOH  C15  H5    single    0.970  0.020  1.090
 AOH  C14  H141  single    0.970  0.020  1.090
 AOH  C14  H142  single    0.970  0.020  1.090
 AOH  C14  H143  single    0.970  0.020  1.090
 AOH  C12  H121  single    0.930  0.020  1.080
 AOH  CAA  HAA2  single    0.970  0.020  1.090
 AOH  CAA  HAA1  single    0.970  0.020  1.090
 AOH  CAB  H6    single    0.970  0.020  1.090
 AOH  CAB  H3    single    0.970  0.020  1.090
 AOH  CAC  HAC   single    0.970  0.020  1.090
 AOH  CBA  HBA2  single    0.970  0.020  1.090
 AOH  CBA  HBA1  single    0.970  0.020  1.090
 AOH  CBB  H4    single    0.970  0.020  1.090
 AOH  CBB  HBB1  single    0.970  0.020  1.090
 AOH  CBB  H7    single    0.970  0.020  1.090
 AOH  CBC  HBC1  single    0.970  0.020  1.090
 AOH  CBC  HBC3  single    0.970  0.020  1.090
 AOH  CBC  HBC2  single    0.970  0.020  1.090
 AOH  CBD  HBD   single    0.970  0.020  1.090
 AOH  CED  HED3  single    0.970  0.020  1.090
 AOH  CED  HED1  single    0.970  0.020  1.090
 AOH  CED  HED2  single    0.970  0.020  1.090
 AOH  CHB  HHB   single    0.930  0.020  1.080
 AOH  CHC  HHC2  single    0.930  0.020  1.080
 AOH  CHD  HHD1  single    0.930  0.020  1.080
 AOH  CMA  HMA3  single    0.970  0.020  1.090
 AOH  CMA  HMA2  single    0.970  0.020  1.090
 AOH  CMA  HMA1  single    0.970  0.020  1.090
 AOH  CMB  HMB3  single    0.970  0.020  1.090
 AOH  CMB  HMB2  single    0.970  0.020  1.090
 AOH  CMB  HMB1  single    0.970  0.020  1.090
 AOH  CMC  HMC3  single    0.970  0.020  1.090
 AOH  CMC  HMC1  single    0.970  0.020  1.090
 AOH  CMC  HMC2  single    0.970  0.020  1.090
 AOH  CMD  HMD1  single    0.970  0.020  1.090
 AOH  CMD  HMD3  single    0.970  0.020  1.090
 AOH  CMD  HMD2  single    0.970  0.020  1.090
 AOH  O1   H8    single    0.850  0.020  0.980
 AOH  C2A  H2A   single    0.970  0.020  1.090
 AOH  C3A  H3A   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
 AOH  H11   C1   H12   107.47  3.000
 AOH  H11   C1   O2A   108.99  3.000
 AOH  H12   C1   O2A   110.00  3.000
 AOH  H11   C1   C2    110.43  3.000
 AOH  H12   C1   C2    112.91  3.000
 AOH  O2A   C1   C2    107.00  3.000
 AOH  H2    C2   C3    117.96  3.000
 AOH  H2    C2   C1    114.84  3.000
 AOH  C3    C2   C1    127.15  3.000
 AOH  C5    C3   C4    115.20  3.000
 AOH  C5    C3   C2    119.67  3.000
 AOH  C4    C3   C2    125.10  3.000
 AOH  H42   C4   H41   107.27  3.000
 AOH  H42   C4   H43   107.89  3.000
 AOH  H41   C4   H43   106.53  3.000
 AOH  H42   C4   C3    113.73  3.000
 AOH  H41   C4   C3    110.98  3.000
 AOH  H43   C4   C3    110.12  3.000
 AOH  H51   C5   H52   106.75  3.000
 AOH  H51   C5   C6    108.49  3.000
 AOH  H52   C5   C6    108.90  3.000
 AOH  H51   C5   C3    110.25  3.000
 AOH  H52   C5   C3    109.33  3.000
 AOH  C6    C5   C3    112.92  3.000
 AOH  H62   C6   H61   106.30  3.000
 AOH  H62   C6   C7    109.13  3.000
 AOH  H61   C6   C7    111.78  3.000
 AOH  H62   C6   C5    109.43  3.000
 AOH  H61   C6   C5    108.77  3.000
 AOH  C7    C6   C5    111.30  3.000
 AOH  H71   C7   C8    117.38  3.000
 AOH  H71   C7   C6    114.89  3.000
 AOH  C8    C7   C6    127.68  3.000
 AOH  C10   C8   C9    115.52  3.000
 AOH  C10   C8   C7    120.23  3.000
 AOH  C9    C8   C7    124.23  3.000
 AOH  H93   C9   H91   107.36  3.000
 AOH  H93   C9   H92   107.94  3.000
 AOH  H91   C9   H92   106.36  3.000
 AOH  H93   C9   C8    113.14  3.000
 AOH  H91   C9   C8    111.15  3.000
 AOH  H92   C9   C8    110.58  3.000
 AOH  H102  C10  H101  106.72  3.000
 AOH  H102  C10  C11   108.62  3.000
 AOH  H101  C10  C11   108.76  3.000
 AOH  H102  C10  C8    109.83  3.000
 AOH  H101  C10  C8    109.68  3.000
 AOH  C11   C10  C8    113.02  3.000
 AOH  H111  C11  H112  106.29  3.000
 AOH  H111  C11  C12   108.85  3.000
 AOH  H112  C11  C12   111.77  3.000
 AOH  H111  C11  C10   109.31  3.000
 AOH  H112  C11  C10   108.78  3.000
 AOH  C12   C11  C10   111.68  3.000
 AOH  H5    C15  H1    107.76  3.000
 AOH  H5    C15  H151  106.23  3.000
 AOH  H1    C15  H151  107.76  3.000
 AOH  H5    C15  C13   110.51  3.000
 AOH  H1    C15  C13   113.78  3.000
 AOH  H151  C15  C13   110.47  3.000
 AOH  H143  C14  H142  108.04  3.000
 AOH  H143  C14  H141  106.37  3.000
 AOH  H142  C14  H141  108.00  3.000
 AOH  H143  C14  C13   110.86  3.000
 AOH  H142  C14  C13   112.27  3.000
 AOH  H141  C14  C13   111.06  3.000
 AOH  C12   C13  C14   120.97  3.000
 AOH  C12   C13  C15   124.84  3.000
 AOH  C14   C13  C15   114.19  3.000
 AOH  H121  C12  C13   117.32  3.000
 AOH  H121  C12  C11   114.54  3.000
 AOH  C13   C12  C11   128.12  3.000
 AOH  MG    NB   C4B   125.97  3.000
 AOH  MG    NB   C1B   126.52  3.000
 AOH  C4B   NB   C1B   107.50  3.000
 AOH  MG    ND   C4D   121.51  3.000
 AOH  MG    ND   C1D   132.35  3.000
 AOH  C4D   ND   C1D   106.12  3.000
 AOH  NA    C1A  CHA   123.23  3.000
 AOH  NA    C1A  C2A   111.47  3.000
 AOH  CHA   C1A  C2A   125.29  3.000
 AOH  CHB   C1B  C2B   126.41  3.000
 AOH  CHB   C1B  NB    123.68  3.000
 AOH  C2B   C1B  NB    109.90  3.000
 AOH  NC    C1C  CHC   126.30  3.000
 AOH  NC    C1C  C2C   109.11  3.000
 AOH  CHC   C1C  C2C   124.58  3.000
 AOH  CHD   C1D  C2D   129.18  3.000
 AOH  CHD   C1D  ND    120.00  3.000
 AOH  C2D   C1D  ND    110.82  3.000
 AOH  H2A   C2A  CAA   107.90  3.000
 AOH  H2A   C2A  C3A   110.40  3.000
 AOH  CAA   C2A  C3A   113.79  3.000
 AOH  H2A   C2A  C1A   110.73  3.000
 AOH  CAA   C2A  C1A   111.52  3.000
 AOH  C3A   C2A  C1A   102.47  3.000
 AOH  CMB   C2B  C3B   126.45  3.000
 AOH  CMB   C2B  C1B   127.05  3.000
 AOH  C3B   C2B  C1B   106.50  3.000
 AOH  CMC   C2C  C3C   129.62  3.000
 AOH  CMC   C2C  C1C   123.34  3.000
 AOH  C3C   C2C  C1C   107.03  3.000
 AOH  CMD   C2D  C3D   127.07  3.000
 AOH  CMD   C2D  C1D   127.88  3.000
 AOH  C3D   C2D  C1D   105.05  3.000
 AOH  H3A   C3A  CMA   108.23  3.000
 AOH  H3A   C3A  C4A   110.32  3.000
 AOH  CMA   C3A  C4A   111.70  3.000
 AOH  H3A   C3A  C2A   111.56  3.000
 AOH  CMA   C3A  C2A   112.04  3.000
 AOH  C4A   C3A  C2A   102.97  3.000
 AOH  CAB   C3B  C4B   127.24  3.000
 AOH  CAB   C3B  C2B   126.17  3.000
 AOH  C4B   C3B  C2B   106.54  3.000
 AOH  CAC   C3C  C4C   124.71  3.000
 AOH  CAC   C3C  C2C   127.80  3.000
 AOH  C4C   C3C  C2C   107.44  3.000
 AOH  CAD   C3D  C4D   108.90  3.000
 AOH  CAD   C3D  C2D   145.46  3.000
 AOH  C4D   C3D  C2D   105.64  3.000
 AOH  NA    C4A  CHB   126.87  3.000
 AOH  NA    C4A  C3A   110.44  3.000
 AOH  CHB   C4A  C3A   122.66  3.000
 AOH  CHC   C4B  C3B   126.69  3.000
 AOH  CHC   C4B  NB    123.74  3.000
 AOH  C3B   C4B  NB    109.56  3.000
 AOH  NC    C4C  CHD   126.73  3.000
 AOH  NC    C4C  C3C   108.57  3.000
 AOH  CHD   C4C  C3C   124.70  3.000
 AOH  CHA   C4D  C3D   114.62  3.000
 AOH  CHA   C4D  ND    133.00  3.000
 AOH  C3D   C4D  ND    112.38  3.000
 AOH  HAA1  CAA  HAA2  106.47  3.000
 AOH  HAA1  CAA  CBA   110.49  3.000
 AOH  HAA2  CAA  CBA   109.24  3.000
 AOH  HAA1  CAA  C2A   109.45  3.000
 AOH  HAA2  CAA  C2A   109.41  3.000
 AOH  CBA   CAA  C2A   111.64  3.000
 AOH  H3    CAB  H6    105.45  3.000
 AOH  H3    CAB  CBB   108.57  3.000
 AOH  H6    CAB  CBB   108.83  3.000
 AOH  H3    CAB  C3B   110.06  3.000
 AOH  H6    CAB  C3B   110.50  3.000
 AOH  CBB   CAB  C3B   113.12  3.000
 AOH  HAC   CAC  O1    108.91  3.000
 AOH  HAC   CAC  CBC   107.23  3.000
 AOH  O1    CAC  CBC   111.83  3.000
 AOH  HAC   CAC  C3C   108.66  3.000
 AOH  O1    CAC  C3C   108.81  3.000
 AOH  CBC   CAC  C3C   111.32  3.000
 AOH  OBD   CAD  CBD   121.36  3.000
 AOH  OBD   CAD  C3D   132.00  3.000
 AOH  CBD   CAD  C3D   106.63  3.000
 AOH  HBA1  CBA  HBA2  105.35  3.000
 AOH  HBA1  CBA  CGA   107.50  3.000
 AOH  HBA2  CBA  CGA   108.48  3.000
 AOH  HBA1  CBA  CAA   109.95  3.000
 AOH  HBA2  CBA  CAA   111.44  3.000
 AOH  CGA   CBA  CAA   113.71  3.000
 AOH  H7    CBB  HBB1  107.60  3.000
 AOH  H7    CBB  H4    107.86  3.000
 AOH  HBB1  CBB  H4    107.77  3.000
 AOH  H7    CBB  CAB   110.73  3.000
 AOH  HBB1  CBB  CAB   111.05  3.000
 AOH  H4    CBB  CAB   111.67  3.000
 AOH  HBC2  CBC  HBC3  107.39  3.000
 AOH  HBC2  CBC  HBC1  108.46  3.000
 AOH  HBC3  CBC  HBC1  108.05  3.000
 AOH  HBC2  CBC  CAC   111.38  3.000
 AOH  HBC3  CBC  CAC   110.21  3.000
 AOH  HBC1  CBC  CAC   111.21  3.000
 AOH  HBD   CBD  CHA   112.83  3.000
 AOH  HBD   CBD  CGD   109.70  3.000
 AOH  CHA   CBD  CGD   112.77  3.000
 AOH  HBD   CBD  CAD   107.92  3.000
 AOH  CHA   CBD  CAD   105.28  3.000
 AOH  CGD   CBD  CAD   108.02  3.000
 AOH  HED2  CED  HED1  109.11  3.000
 AOH  HED2  CED  HED3  109.20  3.000
 AOH  HED1  CED  HED3  109.28  3.000
 AOH  HED2  CED  O2D   111.56  3.000
 AOH  HED1  CED  O2D   111.53  3.000
 AOH  HED3  CED  O2D   106.09  3.000
 AOH  O2A   CGA  O1A   123.42  3.000
 AOH  O2A   CGA  CBA   111.33  3.000
 AOH  O1A   CGA  CBA   125.25  3.000
 AOH  O2D   CGD  O1D   123.06  3.000
 AOH  O2D   CGD  CBD   112.60  3.000
 AOH  O1D   CGD  CBD   124.34  3.000
 AOH  CBD   CHA  C4D   104.55  3.000
 AOH  CBD   CHA  C1A   130.79  3.000
 AOH  C4D   CHA  C1A   124.65  3.000
 AOH  HHB   CHB  C4A   115.89  3.000
 AOH  HHB   CHB  C1B   115.60  3.000
 AOH  C4A   CHB  C1B   128.50  3.000
 AOH  HHC2  CHC  C4B   115.61  3.000
 AOH  HHC2  CHC  C1C   116.40  3.000
 AOH  C4B   CHC  C1C   127.98  3.000
 AOH  HHD1  CHD  C4C   117.66  3.000
 AOH  HHD1  CHD  C1D   116.08  3.000
 AOH  C4C   CHD  C1D   126.26  3.000
 AOH  HMA1  CMA  HMA2  107.84  3.000
 AOH  HMA1  CMA  HMA3  107.82  3.000
 AOH  HMA2  CMA  HMA3  108.01  3.000
 AOH  HMA1  CMA  C3A   110.96  3.000
 AOH  HMA2  CMA  C3A   111.25  3.000
 AOH  HMA3  CMA  C3A   110.82  3.000
 AOH  HMB1  CMB  HMB2  106.90  3.000
 AOH  HMB1  CMB  HMB3  106.60  3.000
 AOH  HMB2  CMB  HMB3  106.40  3.000
 AOH  HMB1  CMB  C2B   112.05  3.000
 AOH  HMB2  CMB  C2B   111.58  3.000
 AOH  HMB3  CMB  C2B   112.91  3.000
 AOH  HMC2  CMC  HMC1  107.60  3.000
 AOH  HMC2  CMC  HMC3  106.47  3.000
 AOH  HMC1  CMC  HMC3  108.07  3.000
 AOH  HMC2  CMC  C2C   111.12  3.000
 AOH  HMC1  CMC  C2C   112.43  3.000
 AOH  HMC3  CMC  C2C   110.89  3.000
 AOH  HMD2  CMD  HMD3  106.92  3.000
 AOH  HMD2  CMD  HMD1  106.93  3.000
 AOH  HMD3  CMD  HMD1  106.36  3.000
 AOH  HMD2  CMD  C2D   111.91  3.000
 AOH  HMD3  CMD  C2D   112.15  3.000
 AOH  HMD1  CMD  C2D   112.20  3.000
 AOH  MG    NA   C4A   122.87  3.000
 AOH  MG    NA   C1A   127.36  3.000
 AOH  C4A   NA   C1A   109.77  3.000
 AOH  MG    NC   C4C   127.90  3.000
 AOH  MG    NC   C1C   124.25  3.000
 AOH  C4C   NC   C1C   107.85  3.000
 AOH  H8    O1   CAC   107.67  3.000
 AOH  CGA   O2A  C1    118.04  3.000
 AOH  CGD   O2D  CED   117.37  3.000
 AOH  NC    MG   NA    176.90  3.000
 AOH  NC    MG   ND     86.75  3.000
 AOH  NA    MG   ND     90.18  3.000
 AOH  NC    MG   NB     91.72  3.000
 AOH  NA    MG   NB     91.35  3.000
 AOH  ND    MG   NB    178.34  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
 AOH  CONST_01  C4C   C3C  C2C  C1C     0.00   0.0  0
 AOH  CONST_02  C3C   C4C  NC   C1C     0.00   0.0  0
 AOH  CONST_03  C4C   NC   C1C  C2C     0.00   0.0  0
 AOH  CONST_04  NC    C4C  C3C  C2C     0.00   0.0  0
 AOH  CONST_05  NC    C1C  C2C  C3C     0.00   0.0  0
 AOH  CONST_06  CAC   C3C  C2C  C1C   180.00   0.0  0
 AOH  CONST_07  CMC   C2C  C3C  C4C   180.00   0.0  0
 AOH  CONST_08  CHD   C4C  C3C  CAC     0.00   0.0  0
 AOH  CONST_09  NC    C4C  C3C  CAC   180.00   0.0  0
 AOH  CONST_10  CMC   C2C  C1C  CHC     0.00   0.0  0
 AOH  CONST_11  NC    C1C  C2C  CMC   180.00   0.0  0
 AOH  Var_01    C4A   CHB  C1B  NB      2.46  30.0  1
 AOH  Var_02    C1C   CHC  C4B  NB     -0.38  30.0  1
 AOH  Var_03    C1D   ND   MG   NB    -22.73  30.0  1
 AOH  Var_04    C1C   NC   MG   NB      0.48  30.0  1
 AOH  Var_05    C4C   CHD  C1D  ND      1.43  30.0  1
 AOH  Var_06    C1A   CHA  C4D  ND      0.45  30.0  1
 AOH  Var_07    C1B   NB   MG   ND   -157.77  30.0  1
 AOH  Var_08    C3A   C4A  CHB  C1B  -175.91  30.0  1
 AOH  Var_09    C3C   C4C  CHD  C1D   178.86  30.0  1
 AOH  Var_10    C4D   CHA  C1A  C2A  -177.74  30.0  1
 AOH  Var_11    C4B   CHC  C1C  C2C   179.74  30.0  1
 AOH  Var_12    CBD   CAD  C3D  C2D   178.20  30.0  1
 AOH  Var_13    CBB   CAB  C3B  C2B    82.50  30.0  3
 AOH  Var_14    HMB3  CMB  C2B  C1B    92.39  30.0  3
 AOH  Var_15    HMC3  CMC  C2C  C1C    56.28  30.0  2
 AOH  Var_16    HMD1  CMD  C2D  C1D   119.83  30.0  3
 AOH  Var_17    CGA   CBA  CAA  C2A   176.82  30.0  3
 AOH  Var_18    H4    CBB  CAB  C3B  -179.63  30.0  3
 AOH  Var_19    C4    C3   C2   C1      1.81  30.0  2
 AOH  Var_20    CBA   CGA  O2A  C1    176.29  30.0  3
 AOH  Var_21    C6    C5   C3   C2    106.66  30.0  3
 AOH  Var_22    O2A   C1   C2   C3   -127.85  30.0  3
 AOH  Var_23    C7    C6   C5   C3    177.40  30.0  3
 AOH  Var_24    C8    C7   C6   C5    100.38  30.0  3
 AOH  Var_25    C9    C8   C7   C6      1.86  30.0  2
 AOH  Var_26    C11   C10  C8   C7    109.33  30.0  3
 AOH  Var_27    C12   C11  C10  C8    178.39  30.0  3
 AOH  Var_28    C13   C12  C11  C10   112.08  30.0  3
 AOH  Var_29    C15   C13  C12  C11     1.11  30.0  2
 AOH  Var_30    O1D   CGD  O2D  CED    -0.32  30.0  3
 AOH  Var_31    H43   C4   C3   C2    133.27  30.0  3
 AOH  Var_32    H92   C9   C8   C7    124.75  30.0  3
 AOH  Var_33    H141  C14  C13  C15    58.95  30.0  3
 AOH  Var_34    H151  C15  C13  C14    57.45  30.0  3
 AOH  Var_35    HED3  CED  O2D  CGD  -179.89  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
 AOH  chir_03  C2A  C1A  C3A  CAA  positiv
 AOH  chir_04  C3A  C2A  C4A  CMA  negativ
 AOH  chir_05  CAC  C3C  CBC  O1   positiv
 AOH  chir_06  CBD  CAD  CGD  CHA  positiv
 AOH  chir_07  NA   MG   C1A  C4A  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
 AOH  plan-1  NB   0.020
 AOH  plan-1  C1B  0.020
 AOH  plan-1  C2B  0.020
 AOH  plan-1  C3B  0.020
 AOH  plan-1  C4B  0.020
 AOH  plan-1  CAB  0.020
 AOH  plan-1  CHB  0.020
 AOH  plan-1  CHC  0.020
 AOH  plan-1  CMB  0.020
 AOH  plan-1  MG   0.020
 AOH  plan-2  ND   0.020
 AOH  plan-2  C1D  0.020
 AOH  plan-2  C2D  0.020
 AOH  plan-2  C3D  0.020
 AOH  plan-2  C4D  0.020
 AOH  plan-2  CAD  0.020
 AOH  plan-2  CHA  0.020
 AOH  plan-2  CHD  0.020
 AOH  plan-2  CMD  0.020
 AOH  plan-2  MG   0.020
 AOH  plan-3  C1C  0.020
 AOH  plan-3  C2C  0.020
 AOH  plan-3  C3C  0.020
 AOH  plan-3  C4C  0.020
 AOH  plan-3  CAC  0.020
 AOH  plan-3  CHC  0.020
 AOH  plan-3  CHD  0.020
 AOH  plan-3  CMC  0.020
 AOH  plan-3  NC   0.020
 AOH  plan-3  MG   0.020

