# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:43:07 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)O1
#
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
 V69  V69  (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione  ligand  74  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V69
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
 V69  C01  C  CH3   0  -0.663   8.1418  -0.3698  -0.6312
 V69  C02  C  CH2   0  -0.419   6.7704   0.0942  -0.1607
 V69  C03  C  CH2   0  -0.408   5.7057  -0.9899  -0.2749
 V69  C04  C  CH2   0  -0.413   4.3298  -0.5292   0.1906
 V69  C05  C  CH2   0  -0.453   3.2709  -1.6159   0.0417
 V69  C06  C  CH1   0   0.055   1.9051  -1.2390   0.5899
 V69  C08  C  C     0   0.764   0.6108   0.7672   0.4582
 V69  C24  C  CH2   0  -0.452   0.8475  -2.3192   0.3960
 V69  C25  C  CH2   0  -0.451   1.1793  -3.6397   1.0837
 V69  C26  C  CH2   0  -0.441  -0.0000  -4.6104   1.1053
 V69  C27  C  CH2   0  -0.447  -0.4046  -5.1561  -0.2761
 V69  C28  C  CH2   0  -0.303  -1.8584  -4.8934  -0.6558
 V69  N29  N  NH1   0  -0.627  -2.1405  -3.4887  -0.8587
 V69  O07  O  O2    0  -0.495   1.5000  -0.0457  -0.1096
 V69  O23  O  O     0  -0.521   0.1159   0.5950   1.5553
 V69  N09  N  NH1   0  -0.653   0.3448   1.8196  -0.3441
 V69  C10  C  CH1   0  -0.258  -0.6835   2.7909  -0.0364
 V69  C15  C  C     0   0.593  -1.9912   2.3178  -0.6812
 V69  O22  O  O     0  -0.494  -2.2166   2.5044  -1.8678
 V69  C11  C  CH2   0  -0.416  -0.2878   4.1786  -0.5213
 V69  C12  C  CH1   0  -0.230   1.0458   4.6861   0.0311
 V69  C13  C  CH3   0  -0.651   1.3159   6.0906  -0.5002
 V69  C14  C  CH3   0  -0.665   1.0875   4.6715   1.5561
 V69  N16  N  NH1   0  -0.626  -2.7994   1.6340   0.1416
 V69  C17  C  CH1   0  -0.136  -4.0417   1.0029  -0.2528
 V69  C18  C  CH2   0  -0.427  -4.0596  -0.4693   0.1549
 V69  C19  C  CH2   0  -0.592  -2.9037  -1.2494  -0.4476
 V69  C30  C  C     0   0.564  -2.8891  -2.7140  -0.0545
 V69  O31  O  O     0  -0.504  -3.4873  -3.1352   0.9265
 V69  C20  C  CH2   0  -0.119  -5.2333   1.7363   0.3439
 V69  O21  O  OH1   0  -0.664  -5.2219   3.0689  -0.1037
 V69  H1   H  HCH3  0   0.226   8.8873   0.4204  -0.5362
 V69  H2   H  HCH3  0   0.216   8.4900  -1.2235  -0.0467
 V69  H3   H  HCH3  0   0.216   8.1174  -0.6774  -1.6782
 V69  H4   H  HCH2  0   0.210   6.8347   0.4295   0.8790
 V69  H5   H  HCH2  0   0.211   6.4579   0.9682  -0.7407
 V69  H6   H  HCH2  0   0.208   5.6429  -1.3257  -1.3159
 V69  H7   H  HCH2  0   0.208   6.0153  -1.8659   0.3061
 V69  H8   H  HCH2  0   0.211   4.3880  -0.2191   1.2397
 V69  H9   H  HCH2  0   0.219   4.0385   0.3592  -0.3764
 V69  H10  H  HCH2  0   0.222   3.1785  -1.9104  -1.0094
 V69  H11  H  HCH2  0   0.238   3.6034  -2.5079   0.5796
 V69  H12  H  HCH1  0   0.230   2.0012  -1.0091   1.6560
 V69  H30  H  HCH2  0   0.231  -0.1003  -1.9555   0.8010
 V69  H31  H  HCH2  0   0.223   0.6944  -2.4739  -0.6766
 V69  H32  H  HCH2  0   0.226   2.0326  -4.1215   0.5980
 V69  H33  H  HCH2  0   0.225   1.4887  -3.4403   2.1147
 V69  H34  H  HCH2  0   0.236   0.2520  -5.4456   1.7623
 V69  H35  H  HCH2  0   0.227  -0.8513  -4.1124   1.5788
 V69  H36  H  HCH2  0   0.229   0.2416  -4.7413  -1.0564
 V69  H37  H  HCH2  0   0.239  -0.2464  -6.2363  -0.3128
 V69  H38  H  HCH2  0   0.246  -2.1014  -5.4327  -1.5743
 V69  H39  H  HCH2  0   0.245  -2.5266  -5.2676   0.1183
 V69  H42  H  HNH1  0   0.395  -1.6901  -3.0473  -1.6445
 V69  H40  H  HNH1  0   0.400   0.7447   1.8334  -1.2703
 V69  H13  H  HCH1  0   0.277  -0.8005   2.8149   1.0473
 V69  H14  H  HCH2  0   0.237  -0.2527   4.1864  -1.6141
 V69  H15  H  HCH2  0   0.236  -1.0843   4.8739  -0.2342
 V69  H16  H  HCH1  0   0.221   1.8420   4.0308  -0.3377
 V69  H17  H  HCH3  0   0.214   0.5626   6.7963  -0.1413
 V69  H18  H  HCH3  0   0.227   2.2917   6.4553  -0.1754
 V69  H19  H  HCH3  0   0.225   1.2998   6.1168  -1.5914
 V69  H20  H  HCH3  0   0.216   0.2683   5.2620   1.9745
 V69  H21  H  HCH3  0   0.227   1.0110   3.6617   1.9619
 V69  H22  H  HCH3  0   0.231   2.0229   5.0962   1.9234
 V69  H41  H  HNH1  0   0.394  -2.5215   1.5394   1.1071
 V69  H23  H  HCH1  0   0.254  -4.1038   1.0694  -1.3409
 V69  H24  H  HCH2  0   0.235  -4.0388  -0.5518   1.2447
 V69  H25  H  HCH2  0   0.245  -5.0090  -0.9009  -0.1707
 V69  H26  H  HCH2  0   0.261  -2.9049  -1.1532  -1.5368
 V69  H27  H  HCH2  0   0.269  -1.9539  -0.8209  -0.1118
 V69  H28  H  HCH2  0   0.202  -6.1475   1.2110   0.0385
 V69  H29  H  HCH2  0   0.193  -5.1798   1.6733   1.4397
 V69  H43  H  HOH1  0   0.456  -5.9416   3.5361   0.3295

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
 V69  O21  C20  single  1.406  0.020  1.406
 V69  C20  C17  single  1.521  0.020  1.521
 V69  O31  C30  double  1.224  0.020  1.224
 V69  C17  C18  single  1.528  0.020  1.528
 V69  C17  N16  single  1.448  0.020  1.448
 V69  C18  C19  single  1.519  0.020  1.519
 V69  C30  C19  single  1.516  0.020  1.516
 V69  C30  N29  single  1.344  0.020  1.344
 V69  C28  N29  single  1.447  0.020  1.447
 V69  C28  C27  single  1.525  0.020  1.525
 V69  N16  C15  single  1.341  0.020  1.341
 V69  O22  C15  double  1.222  0.020  1.222
 V69  C27  C26  single  1.539  0.020  1.539
 V69  C15  C10  single  1.533  0.020  1.533
 V69  C11  C10  single  1.522  0.020  1.522
 V69  C11  C12  single  1.530  0.020  1.530
 V69  C26  C25  single  1.528  0.020  1.528
 V69  C10  N09  single  1.448  0.020  1.448
 V69  C25  C24  single  1.525  0.020  1.525
 V69  C13  C12  single  1.526  0.020  1.526
 V69  N09  C08  single  1.350  0.020  1.350
 V69  C12  C14  single  1.526  0.020  1.526
 V69  O23  C08  double  1.216  0.020  1.216
 V69  C08  O07  single  1.332  0.020  1.332
 V69  C24  C06  single  1.524  0.020  1.524
 V69  O07  C06  single  1.441  0.020  1.441
 V69  C06  C05  single  1.519  0.020  1.519
 V69  C05  C04  single  1.525  0.020  1.525
 V69  C04  C03  single  1.524  0.020  1.524
 V69  C01  C02  single  1.522  0.020  1.522
 V69  C03  C02  single  1.524  0.020  1.524
 V69  C01  H1   single  0.970  0.020  1.090
 V69  C01  H2   single  0.970  0.020  1.090
 V69  C01  H3   single  0.970  0.020  1.090
 V69  C02  H4   single  0.970  0.020  1.090
 V69  C02  H5   single  0.970  0.020  1.090
 V69  C03  H6   single  0.970  0.020  1.090
 V69  C03  H7   single  0.970  0.020  1.090
 V69  C04  H8   single  0.970  0.020  1.090
 V69  C04  H9   single  0.970  0.020  1.090
 V69  C05  H10  single  0.970  0.020  1.090
 V69  C05  H11  single  0.970  0.020  1.090
 V69  C06  H12  single  0.970  0.020  1.090
 V69  C10  H13  single  0.970  0.020  1.090
 V69  C11  H14  single  0.970  0.020  1.090
 V69  C11  H15  single  0.970  0.020  1.090
 V69  C12  H16  single  0.970  0.020  1.090
 V69  C13  H17  single  0.970  0.020  1.090
 V69  C13  H18  single  0.970  0.020  1.090
 V69  C13  H19  single  0.970  0.020  1.090
 V69  C14  H20  single  0.970  0.020  1.090
 V69  C14  H21  single  0.970  0.020  1.090
 V69  C14  H22  single  0.970  0.020  1.090
 V69  C17  H23  single  0.970  0.020  1.090
 V69  C18  H24  single  0.970  0.020  1.090
 V69  C18  H25  single  0.970  0.020  1.090
 V69  C19  H26  single  0.970  0.020  1.090
 V69  C19  H27  single  0.970  0.020  1.090
 V69  C20  H28  single  0.970  0.020  1.090
 V69  C20  H29  single  0.970  0.020  1.090
 V69  C24  H30  single  0.970  0.020  1.090
 V69  C24  H31  single  0.970  0.020  1.090
 V69  C25  H32  single  0.970  0.020  1.090
 V69  C25  H33  single  0.970  0.020  1.090
 V69  C26  H34  single  0.970  0.020  1.090
 V69  C26  H35  single  0.970  0.020  1.090
 V69  C27  H36  single  0.970  0.020  1.090
 V69  C27  H37  single  0.970  0.020  1.090
 V69  C28  H38  single  0.970  0.020  1.090
 V69  C28  H39  single  0.970  0.020  1.090
 V69  N09  H40  single  0.860  0.020  1.020
 V69  N16  H41  single  0.860  0.020  1.020
 V69  N29  H42  single  0.860  0.020  1.020
 V69  O21  H43  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
 V69  H3   C01  H2   107.47  3.000
 V69  H3   C01  H1   107.64  3.000
 V69  H2   C01  H1   107.58  3.000
 V69  H3   C01  C02  111.24  3.000
 V69  H2   C01  C02  111.11  3.000
 V69  H1   C01  C02  111.60  3.000
 V69  H5   C02  H4   105.99  3.000
 V69  H5   C02  C03  109.20  3.000
 V69  H4   C02  C03  109.28  3.000
 V69  H5   C02  C01  109.68  3.000
 V69  H4   C02  C01  109.52  3.000
 V69  C03  C02  C01  112.93  3.000
 V69  H7   C03  H6   105.96  3.000
 V69  H7   C03  C04  109.56  3.000
 V69  H6   C03  C04  109.34  3.000
 V69  H7   C03  C02  109.36  3.000
 V69  H6   C03  C02  109.23  3.000
 V69  C04  C03  C02  113.14  3.000
 V69  H9   C04  H8   106.30  3.000
 V69  H9   C04  C05  110.09  3.000
 V69  H8   C04  C05  109.40  3.000
 V69  H9   C04  C03  109.14  3.000
 V69  H8   C04  C03  109.28  3.000
 V69  C05  C04  C03  112.44  3.000
 V69  H11  C05  H10  106.16  3.000
 V69  H11  C05  C06  107.35  3.000
 V69  H10  C05  C06  109.70  3.000
 V69  H11  C05  C04  108.80  3.000
 V69  H10  C05  C04  110.11  3.000
 V69  C06  C05  C04  114.35  3.000
 V69  H12  C06  O07  108.87  3.000
 V69  H12  C06  C24  109.49  3.000
 V69  O07  C06  C24  109.27  3.000
 V69  H12  C06  C05  108.93  3.000
 V69  O07  C06  C05  106.44  3.000
 V69  C24  C06  C05  113.71  3.000
 V69  N09  C08  O23  124.51  3.000
 V69  O23  C08  O07  124.75  3.000
 V69  N09  C08  O07  110.73  3.000
 V69  H31  C24  H30  106.79  3.000
 V69  H31  C24  C25  110.48  3.000
 V69  H30  C24  C25  108.04  3.000
 V69  H31  C24  C06  108.78  3.000
 V69  H30  C24  C06  108.59  3.000
 V69  C25  C24  C06  113.91  3.000
 V69  H33  C25  H32  106.14  3.000
 V69  H33  C25  C26  108.70  3.000
 V69  H32  C25  C26  109.19  3.000
 V69  H33  C25  C24  109.17  3.000
 V69  H32  C25  C24  110.54  3.000
 V69  C26  C25  C24  112.87  3.000
 V69  H35  C26  H34  105.50  3.000
 V69  H35  C26  C27  110.19  3.000
 V69  H34  C26  C27  109.23  3.000
 V69  H35  C26  C25  108.52  3.000
 V69  H34  C26  C25  108.44  3.000
 V69  C27  C26  C25  114.55  3.000
 V69  H37  C27  H36  105.38  3.000
 V69  H37  C27  C28  107.46  3.000
 V69  H36  C27  C28  108.66  3.000
 V69  H37  C27  C26  110.04  3.000
 V69  H36  C27  C26  110.49  3.000
 V69  C28  C27  C26  114.38  3.000
 V69  H39  C28  H38  106.95  3.000
 V69  H39  C28  N29  108.27  3.000
 V69  H38  C28  N29  108.54  3.000
 V69  H39  C28  C27  110.41  3.000
 V69  H38  C28  C27  109.65  3.000
 V69  N29  C28  C27  112.83  3.000
 V69  H42  N29  C30  117.58  3.000
 V69  H42  N29  C28  116.58  3.000
 V69  C30  N29  C28  125.74  3.000
 V69  C08  O07  C06  119.08  3.000
 V69  H40  N09  C10  117.87  3.000
 V69  H40  N09  C08  118.57  3.000
 V69  C10  N09  C08  122.47  3.000
 V69  H13  C10  C11  108.93  3.000
 V69  H13  C10  C15  109.47  3.000
 V69  C11  C10  C15  111.66  3.000
 V69  H13  C10  N09  107.59  3.000
 V69  C11  C10  N09  111.06  3.000
 V69  C15  C10  N09  108.03  3.000
 V69  N16  C15  O22  124.23  3.000
 V69  O22  C15  C10  121.24  3.000
 V69  N16  C15  C10  114.43  3.000
 V69  H15  C11  H14  106.31  3.000
 V69  H15  C11  C12  109.18  3.000
 V69  H14  C11  C12  109.30  3.000
 V69  H15  C11  C10  107.83  3.000
 V69  H14  C11  C10  109.46  3.000
 V69  C12  C11  C10  114.45  3.000
 V69  H16  C12  C14  108.12  3.000
 V69  H16  C12  C13  107.75  3.000
 V69  C14  C12  C13  110.61  3.000
 V69  H16  C12  C11  108.28  3.000
 V69  C14  C12  C11  112.43  3.000
 V69  C13  C12  C11  109.50  3.000
 V69  H19  C13  H18  107.62  3.000
 V69  H19  C13  H17  107.62  3.000
 V69  H18  C13  H17  107.62  3.000
 V69  H19  C13  C12  111.57  3.000
 V69  H18  C13  C12  111.24  3.000
 V69  H17  C13  C12  110.98  3.000
 V69  H22  C14  H21  107.17  3.000
 V69  H22  C14  H20  107.66  3.000
 V69  H21  C14  H20  107.77  3.000
 V69  H22  C14  C12  110.87  3.000
 V69  H21  C14  C12  112.26  3.000
 V69  H20  C14  C12  110.91  3.000
 V69  H41  N16  C17  117.12  3.000
 V69  H41  N16  C15  117.97  3.000
 V69  C17  N16  C15  124.90  3.000
 V69  H23  C17  C20  108.48  3.000
 V69  H23  C17  C18  108.90  3.000
 V69  C20  C17  C18  110.53  3.000
 V69  H23  C17  N16  107.08  3.000
 V69  C18  C17  N16  110.94  3.000
 V69  C20  C17  N16  110.79  3.000
 V69  H25  C18  H24  106.49  3.000
 V69  H25  C18  C19  109.88  3.000
 V69  H24  C18  C19  110.01  3.000
 V69  H25  C18  C17  108.14  3.000
 V69  H24  C18  C17  109.79  3.000
 V69  C19  C18  C17  112.34  3.000
 V69  H27  C19  H26  105.78  3.000
 V69  H27  C19  C30  106.87  3.000
 V69  H26  C19  C30  110.07  3.000
 V69  H27  C19  C18  109.73  3.000
 V69  H26  C19  C18  110.43  3.000
 V69  C30  C19  C18  113.61  3.000
 V69  O31  C30  C19  122.37  3.000
 V69  C19  C30  N29  114.01  3.000
 V69  O31  C30  N29  123.60  3.000
 V69  H29  C20  H28  106.89  3.000
 V69  H29  C20  O21  111.80  3.000
 V69  H28  C20  O21  111.82  3.000
 V69  H29  C20  C17  108.99  3.000
 V69  H28  C20  C17  108.21  3.000
 V69  O21  C20  C17  109.01  3.000
 V69  H43  O21  C20  108.13  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
 V69  CONST_01  C19  C30  N29  C28   180.00   0.0  0
 V69  CONST_02  C17  N16  C15  C10   180.00   0.0  0
 V69  CONST_03  O31  C30  N29  C28     0.00   0.0  0
 V69  CONST_04  C17  N16  C15  O22     0.00   0.0  0
 V69  CONST_05  H41  N16  C15  C10     0.00   0.0  0
 V69  CONST_06  H42  N29  C30  C19     0.00   0.0  0
 V69  Var_01    C26  C25  C24  C06   168.97  30.0  1
 V69  Var_02    N09  C08  O07  C06  -179.41  30.0  1
 V69  Var_03    C27  C26  C25  C24    67.83  30.0  1
 V69  Var_04    C28  C27  C26  C25  -123.01  30.0  1
 V69  Var_05    N29  C28  C27  C26    67.06  30.0  1
 V69  Var_06    C30  N29  C28  C27  -109.88  30.0  1
 V69  Var_07    C18  C19  C30  N29   161.53  30.0  1
 V69  Var_08    C10  N09  C08  O07   173.73  30.0  1
 V69  Var_09    C30  C19  C18  C17   179.66  30.0  1
 V69  Var_10    C06  C05  C04  C03   175.62  30.0  1
 V69  Var_11    C13  C12  C11  C10  -178.78  30.0  3
 V69  Var_12    C04  C03  C02  C01  -179.81  30.0  1
 V69  Var_13    C05  C04  C03  C02   178.77  30.0  1
 V69  Var_14    H1   C01  C02  C03  -179.76  30.0  3
 V69  Var_15    H17  C13  C12  C11    63.88  30.0  3
 V69  Var_16    H20  C14  C12  C11   -56.86  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
 V69  chir_01  C06  C24  O07  C05  positiv
 V69  chir_02  C10  N09  C15  C11  positiv
 V69  chir_03  C17  N16  C18  C20  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
 V69  plan-1  C10  0.020
 V69  plan-1  C15  0.020
 V69  plan-1  O22  0.020
 V69  plan-1  N16  0.020
 V69  plan-1  C17  0.020
 V69  plan-1  H41  0.020
 V69  plan-2  C28  0.020
 V69  plan-2  N29  0.020
 V69  plan-2  C19  0.020
 V69  plan-2  C30  0.020
 V69  plan-2  O31  0.020
 V69  plan-2  H42  0.020
 V69  plan-3  C08  0.020
 V69  plan-3  O07  0.020
 V69  plan-3  O23  0.020
 V69  plan-3  N09  0.020

