# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:31:25 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@H](O)OC(C)(C)C)[C@H]([C@@H](O)NCCS)c1ccccc1
#
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
 G8Q  G8Q  (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol  ligand  50  22  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G8Q
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
 G8Q  C13  C  CR16  0  -0.265   2.1394  -3.3456  -1.5947
 G8Q  C14  C  CR16  0  -0.245   2.3687  -3.3481  -0.2264
 G8Q  C15  C  CR16  0  -0.287   1.6339  -2.5095   0.6033
 G8Q  C22  C  CH3   0  -0.667  -2.9693   0.6638  -1.7235
 G8Q  C03  C  CH1   0  -0.116  -0.1048  -0.7145   0.9780
 G8Q  C04  C  CH1   0   0.183   0.4408   0.7261   0.8022
 G8Q  C08  C  CH2   0  -0.570   3.9939   1.8741   0.4897
 G8Q  C10  C  CR6   0   0.010   0.6652  -1.6613   0.0789
 G8Q  C11  C  CR16  0  -0.262   0.4361  -1.6692  -1.2958
 G8Q  C12  C  CR16  0  -0.246   1.1696  -2.5030  -2.1266
 G8Q  C16  C  CH1   0   0.430  -2.4358   0.1664   1.1392
 G8Q  C20  C  CH3   0  -0.665  -4.2149   2.2308  -0.2120
 G8Q  C21  C  CH3   0  -0.659  -5.3353   0.1867  -1.0999
 G8Q  N02  N  NT    0  -0.453  -1.5253  -0.8510   0.6680
 G8Q  N06  N  NH1   0  -0.625   1.8862   0.7136   0.7974
 G8Q  O05  O  OH1   0  -0.648   0.0013   1.5955   1.8098
 G8Q  O17  O  OH1   0  -0.674  -2.6227   0.1774   2.5245
 G8Q  O18  O  O2    0  -0.516  -3.6774  -0.0182   0.5335
 G8Q  S09  S  S2    0  -0.260   4.7192   3.4658  -0.0255
 G8Q  H1   H  HCR6  0   0.255   2.7068  -4.0001  -2.2436
 G8Q  H2   H  HCR6  0   0.255   3.1164  -4.0053   0.1994
 G8Q  H3   H  HCR6  0   0.252   1.8150  -2.5177   1.6717
 G8Q  H4   H  HCH3  0   0.237  -2.7665  -0.3753  -1.9823
 G8Q  H5   H  HCH3  0   0.229  -3.3366   1.1721  -2.6165
 G8Q  H6   H  HCH3  0   0.227  -2.0227   1.1340  -1.4534
 G8Q  H7   H  HCH3  0   0.251  -3.0503  -2.2875   0.7624
 G8Q  H8   H  HCH3  0   0.250  -1.4838  -2.9167   0.3031
 G8Q  H9   H  HCH3  0   0.204  -1.7865  -2.5191   1.9886
 G8Q  H10  H  HCH1  0   0.222   0.1063  -1.0052   2.0229
 G8Q  H11  H  HCH1  0   0.211   0.0266   1.1402  -0.1322
 G8Q  H12  H  HCH2  0   0.240   2.1375   2.7623   1.0874
 G8Q  H13  H  HCH2  0   0.209   2.1857   2.2881  -0.6074
 G8Q  H14  H  HCH2  0   0.269   4.2989   1.6419   1.5095
 G8Q  H15  H  HCH2  0   0.265   4.3579   1.0845  -0.1692
 G8Q  H16  H  HCR6  0   0.261  -0.3351  -1.0316  -1.7112
 G8Q  H17  H  HCR6  0   0.254   0.9799  -2.5014  -3.1925
 G8Q  H18  H  HCH1  0   0.224  -2.0272   1.1461   0.9012
 G8Q  H19  H  HCH3  0   0.231  -4.5685   2.8111  -1.0656
 G8Q  H20  H  HCH3  0   0.232  -4.9562   2.3195   0.5840
 G8Q  H21  H  HCH3  0   0.230  -3.2904   2.6985   0.1318
 G8Q  H22  H  HCH3  0   0.232  -5.2209  -0.8577  -1.3947
 G8Q  H23  H  HCH3  0   0.231  -6.1004   0.2431  -0.3239
 G8Q  H24  H  HCH3  0   0.223  -5.6945   0.7428  -1.9660
 G8Q  H26  H  HNH1  0   0.363   2.2266  -0.0082   0.1758
 G8Q  H28  H  HOH1  0   0.443   0.3061   1.2506   2.6577
 G8Q  H29  H  HOH1  0   0.446  -3.0259  -0.6532   2.8043
 G8Q  H30  H  HSH1  0   0.226   6.0041   3.1305   0.1282
 G8Q  C07  C  CH2   0  -0.256   2.4796   1.9808   0.4078
 G8Q  C01  C  CH3   0  -0.568  -1.9835  -2.2014   0.9543
 G8Q  C19  C  CT    0   0.185  -4.0137   0.7697  -0.6138

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
 G8Q  C22  C19  single    1.528  0.020  1.528
 G8Q  C20  C19  single    1.529  0.020  1.529
 G8Q  C07  C08  single    1.520  0.020  1.520
 G8Q  C07  N06  single    1.452  0.020  1.452
 G8Q  S09  C08  single    1.823  0.020  1.823
 G8Q  C19  O18  single    1.432  0.020  1.432
 G8Q  C19  C21  single    1.524  0.020  1.524
 G8Q  N06  C04  single    1.445  0.020  1.445
 G8Q  O18  C16  single    1.394  0.020  1.394
 G8Q  C04  O05  single    1.401  0.020  1.401
 G8Q  C04  C03  single    1.550  0.020  1.550
 G8Q  C16  O17  single    1.398  0.020  1.398
 G8Q  C16  N02  single    1.444  0.020  1.444
 G8Q  N02  C03  single    1.460  0.020  1.460
 G8Q  N02  C01  single    1.454  0.020  1.454
 G8Q  C03  C10  single    1.516  0.020  1.516
 G8Q  C11  C10  aromatic  1.394  0.020  1.394
 G8Q  C11  C12  aromatic  1.387  0.020  1.387
 G8Q  C10  C15  aromatic  1.390  0.020  1.390
 G8Q  C12  C13  aromatic  1.390  0.020  1.390
 G8Q  C15  C14  aromatic  1.390  0.020  1.390
 G8Q  C13  C14  aromatic  1.387  0.020  1.387
 G8Q  C13  H1   single    0.930  0.020  1.080
 G8Q  C14  H2   single    0.930  0.020  1.080
 G8Q  C15  H3   single    0.930  0.020  1.080
 G8Q  C22  H4   single    0.970  0.020  1.090
 G8Q  C22  H5   single    0.970  0.020  1.090
 G8Q  C22  H6   single    0.970  0.020  1.090
 G8Q  C01  H7   single    0.970  0.020  1.090
 G8Q  C01  H8   single    0.970  0.020  1.090
 G8Q  C01  H9   single    0.970  0.020  1.090
 G8Q  C03  H10  single    0.970  0.020  1.090
 G8Q  C04  H11  single    0.970  0.020  1.090
 G8Q  C07  H12  single    0.970  0.020  1.090
 G8Q  C07  H13  single    0.970  0.020  1.090
 G8Q  C08  H14  single    0.970  0.020  1.090
 G8Q  C08  H15  single    0.970  0.020  1.090
 G8Q  C11  H16  single    0.930  0.020  1.080
 G8Q  C12  H17  single    0.930  0.020  1.080
 G8Q  C16  H18  single    0.970  0.020  1.090
 G8Q  C20  H19  single    0.970  0.020  1.090
 G8Q  C20  H20  single    0.970  0.020  1.090
 G8Q  C20  H21  single    0.970  0.020  1.090
 G8Q  C21  H22  single    0.970  0.020  1.090
 G8Q  C21  H23  single    0.970  0.020  1.090
 G8Q  C21  H24  single    0.970  0.020  1.090
 G8Q  N06  H26  single    0.890  0.020  1.040
 G8Q  O05  H28  single    0.850  0.020  0.980
 G8Q  O17  H29  single    0.850  0.020  0.980
 G8Q  S09  H30  single    1.200  0.020  1.300

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
 G8Q  H1   C13  C12  120.19  3.000
 G8Q  H1   C13  C14  120.23  3.000
 G8Q  C12  C13  C14  119.58  3.000
 G8Q  H2   C14  C15  119.78  3.000
 G8Q  H2   C14  C13  120.21  3.000
 G8Q  C15  C14  C13  120.02  3.000
 G8Q  H3   C15  C10  119.53  3.000
 G8Q  H3   C15  C14  119.71  3.000
 G8Q  C10  C15  C14  120.76  3.000
 G8Q  H6   C22  H5   107.10  3.000
 G8Q  H6   C22  H4   107.96  3.000
 G8Q  H5   C22  H4   108.21  3.000
 G8Q  H6   C22  C19  112.55  3.000
 G8Q  H5   C22  C19  109.39  3.000
 G8Q  H4   C22  C19  111.45  3.000
 G8Q  H10  C03  N02  111.22  3.000
 G8Q  H10  C03  C10  107.43  3.000
 G8Q  N02  C03  C10  108.05  3.000
 G8Q  H10  C03  C04  106.52  3.000
 G8Q  C10  C03  C04  109.53  3.000
 G8Q  N02  C03  C04  113.90  3.000
 G8Q  H11  C04  O05  104.98  3.000
 G8Q  H11  C04  N06  112.08  3.000
 G8Q  O05  C04  N06  108.75  3.000
 G8Q  H11  C04  C03  108.23  3.000
 G8Q  O05  C04  C03  112.61  3.000
 G8Q  N06  C04  C03  110.13  3.000
 G8Q  H15  C08  H14  108.53  3.000
 G8Q  H15  C08  S09  109.18  3.000
 G8Q  H14  C08  S09  109.83  3.000
 G8Q  H15  C08  C07  110.52  3.000
 G8Q  H14  C08  C07  110.13  3.000
 G8Q  S09  C08  C07  108.65  3.000
 G8Q  C11  C10  C03  120.34  3.000
 G8Q  C11  C10  C15  118.89  3.000
 G8Q  C03  C10  C15  120.76  3.000
 G8Q  H16  C11  C12  120.04  3.000
 G8Q  H16  C11  C10  119.46  3.000
 G8Q  C12  C11  C10  120.49  3.000
 G8Q  H17  C12  C11  119.75  3.000
 G8Q  H17  C12  C13  119.98  3.000
 G8Q  C11  C12  C13  120.27  3.000
 G8Q  H18  C16  O18  111.02  3.000
 G8Q  H18  C16  O17  105.07  3.000
 G8Q  O18  C16  O17  108.22  3.000
 G8Q  H18  C16  N02  109.04  3.000
 G8Q  O17  C16  N02  114.40  3.000
 G8Q  O18  C16  N02  109.05  3.000
 G8Q  H21  C20  H20  108.11  3.000
 G8Q  H21  C20  H19  107.04  3.000
 G8Q  H20  C20  H19  107.89  3.000
 G8Q  H21  C20  C19  112.39  3.000
 G8Q  H20  C20  C19  111.02  3.000
 G8Q  H19  C20  C19  110.20  3.000
 G8Q  H24  C21  H23  107.92  3.000
 G8Q  H24  C21  H22  107.94  3.000
 G8Q  H23  C21  H22  108.36  3.000
 G8Q  H24  C21  C19  110.12  3.000
 G8Q  H23  C21  C19  111.19  3.000
 G8Q  H22  C21  C19  111.18  3.000
 G8Q  C16  N02  C03  118.56  3.000
 G8Q  C03  N02  C01  110.58  3.000
 G8Q  C16  N02  C01  113.03  3.000
 G8Q  H26  N06  C07  108.68  3.000
 G8Q  H26  N06  C04  110.17  3.000
 G8Q  C07  N06  C04  113.70  3.000
 G8Q  H28  O05  C04  108.12  3.000
 G8Q  H29  O17  C16  109.66  3.000
 G8Q  C19  O18  C16  118.99  3.000
 G8Q  H30  S09  C08   97.52  3.000
 G8Q  H13  C07  H12  106.91  3.000
 G8Q  H13  C07  N06  112.45  3.000
 G8Q  H12  C07  N06  109.26  3.000
 G8Q  H13  C07  C08  109.59  3.000
 G8Q  H12  C07  C08  109.22  3.000
 G8Q  N06  C07  C08  109.35  3.000
 G8Q  H9   C01  H8   106.88  3.000
 G8Q  H9   C01  H7   108.59  3.000
 G8Q  H8   C01  H7   107.02  3.000
 G8Q  H9   C01  N02  113.39  3.000
 G8Q  H8   C01  N02  110.34  3.000
 G8Q  H7   C01  N02  110.36  3.000
 G8Q  O18  C19  C21  104.41  3.000
 G8Q  C21  C19  C20  109.59  3.000
 G8Q  O18  C19  C20  110.26  3.000
 G8Q  C21  C19  C22  109.55  3.000
 G8Q  O18  C19  C22  112.54  3.000
 G8Q  C20  C19  C22  110.31  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
 G8Q  CONST_01  C10  C11  C12  C13    0.00   0.0  0
 G8Q  CONST_02  C10  C15  C14  C13    0.00   0.0  0
 G8Q  CONST_03  C11  C10  C15  C14    0.00   0.0  0
 G8Q  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 G8Q  CONST_05  C12  C11  C10  C15    0.00   0.0  0
 G8Q  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 G8Q  CONST_07  C03  C10  C15  C14  180.00   0.0  0
 G8Q  CONST_08  C12  C11  C10  C03  180.00   0.0  0
 G8Q  CONST_09  H16  C11  C12  C13  180.00   0.0  0
 G8Q  CONST_10  H3   C15  C14  C13  180.00   0.0  0
 G8Q  CONST_11  H17  C12  C13  C14  180.00   0.0  0
 G8Q  CONST_12  H1   C13  C14  C15  180.00   0.0  0
 G8Q  CONST_13  H2   C14  C15  C10  180.00   0.0  0
 G8Q  Var_01    C08  C07  N06  C04  177.76  30.0  1
 G8Q  Var_02    C20  C19  O18  C16  -69.20  30.0  2
 G8Q  Var_03    S09  C08  C07  N06  179.20  30.0  3
 G8Q  Var_04    H19  C20  C19  C22   60.77  30.0  3
 G8Q  Var_05    H22  C21  C19  C22   58.80  30.0  3
 G8Q  Var_06    H7   C01  N02  C03  177.60  30.0  3
 G8Q  Var_07    H4   C22  C19  C20  176.52  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
 G8Q  chir_01  C03  C04  N02  C10  negativ
 G8Q  chir_02  C04  O05  N06  C03  negativ
 G8Q  chir_03  C16  O18  O17  N02  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
 G8Q  plan-1  C13  0.020
 G8Q  plan-1  C14  0.020
 G8Q  plan-1  C15  0.020
 G8Q  plan-1  C03  0.020
 G8Q  plan-1  C10  0.020
 G8Q  plan-1  C11  0.020
 G8Q  plan-1  C12  0.020
 G8Q  plan-1  H1   0.020
 G8Q  plan-1  H2   0.020
 G8Q  plan-1  H3   0.020
 G8Q  plan-1  H16  0.020
 G8Q  plan-1  H17  0.020

