# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:46:54 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC([C@H](O)NCCS)(c1ccccc1)c2ccccc2
#
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
 G8T  G8T  (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol  ligand  41  20  .  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_G8T
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
 G8T  C20  C  CR16  0  -0.314  -0.3332  -2.2192   1.0747
 G8T  C10  C  CR16  0  -0.328  -1.8210   2.3320  -0.3559
 G8T  C12  C  CR16  0  -0.276  -4.1705   2.6395   0.0980
 G8T  C11  C  CR16  0  -0.240  -2.9841   3.0881  -0.4608
 G8T  C13  C  CR16  0  -0.245  -4.1811   1.4258   0.7738
 G8T  C14  C  CR16  0  -0.282  -3.0196   0.6768   0.8762
 G8T  C19  C  CR16  0  -0.238  -0.5488  -3.5569   0.7658
 G8T  C18  C  CR16  0  -0.269  -1.2814  -3.9078  -0.3581
 G8T  C17  C  CR16  0  -0.241  -1.8065  -2.9068  -1.1642
 G8T  C16  C  CR16  0  -0.314  -1.5956  -1.5721  -0.8495
 G8T  C15  C  CR6   0   0.096  -0.8495  -1.2009   0.2738
 G8T  C02  C  CT    0  -0.229  -0.5614   0.2711   0.5519
 G8T  C03  C  CH1   0   0.201   0.6287   0.7156  -0.3512
 G8T  C07  C  CH2   0  -0.567   4.2241  -0.2221   0.0331
 G8T  C09  C  CR6   0   0.175  -1.8179   1.1085   0.3091
 G8T  N05  N  NH1   0  -0.606   1.8092  -0.0220  -0.0199
 G8T  O04  O  OH1   0  -0.662   0.3052   0.7049  -1.7253
 G8T  S08  S  S2    0  -0.263   5.7591   0.4311  -0.7038
 G8T  H1   H  HCR6  0   0.257   0.2399  -1.9778   1.9597
 G8T  H2   H  HCR6  0   0.249  -0.9214   2.7251  -0.8067
 G8T  H3   H  HCR6  0   0.252  -5.0749   3.2275   0.0100
 G8T  H4   H  HCR6  0   0.252  -2.9565   4.0331  -0.9887
 G8T  H5   H  HCR6  0   0.251  -5.0956   1.0601   1.2234
 G8T  H6   H  HCR6  0   0.247  -3.0491  -0.2657   1.4105
 G8T  H7   H  HCR6  0   0.256  -0.1408  -4.3251   1.4103
 G8T  H8   H  HCR6  0   0.256  -1.4484  -4.9491  -0.6009
 G8T  H9   H  HCR6  0   0.256  -2.3875  -3.1634  -2.0408
 G8T  H10  H  HCR6  0   0.265  -2.0489  -0.8124  -1.4746
 G8T  H11  H  HCH3  0   0.245   0.7743   0.0390   2.2750
 G8T  H12  H  HCH3  0   0.241  -0.0192   1.6014   2.1661
 G8T  H13  H  HCH3  0   0.237  -0.9389   0.1958   2.6980
 G8T  H14  H  HCH1  0   0.234   0.8388   1.7656  -0.1225
 G8T  H15  H  HCH2  0   0.234   3.0968   1.5414  -0.4501
 G8T  H16  H  HCH2  0   0.213   3.0803   0.3127  -1.7079
 G8T  H17  H  HCH2  0   0.266   4.2169  -0.0381   1.1067
 G8T  H18  H  HCH2  0   0.268   4.1794  -1.2990  -0.1337
 G8T  H19  H  HNH1  0   0.352   1.6931  -1.0126  -0.2015
 G8T  H21  H  HOH1  0   0.444   0.1193  -0.2023  -1.9948
 G8T  H22  H  HSH1  0   0.226   6.6103  -0.4177  -0.1190
 G8T  C06  C  CH2   0  -0.248   3.0346   0.4630  -0.6218
 G8T  C01  C  CH3   0  -0.654  -0.1597   0.5302   2.0129

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
 G8T  C06  C07  single    1.521  0.020  1.521
 G8T  C06  N05  single    1.449  0.020  1.449
 G8T  C18  C17  aromatic  1.388  0.020  1.388
 G8T  C18  C19  aromatic  1.387  0.020  1.387
 G8T  C07  S08  single    1.824  0.020  1.824
 G8T  C17  C16  aromatic  1.387  0.020  1.387
 G8T  C19  C20  aromatic  1.390  0.020  1.390
 G8T  N05  C03  single    1.431  0.020  1.431
 G8T  C16  C15  aromatic  1.399  0.020  1.399
 G8T  C20  C15  aromatic  1.395  0.020  1.395
 G8T  C03  O04  single    1.412  0.020  1.412
 G8T  C03  C02  single    1.559  0.020  1.559
 G8T  C15  C02  single    1.525  0.020  1.525
 G8T  C02  C01  single    1.537  0.020  1.537
 G8T  C02  C09  single    1.529  0.020  1.529
 G8T  C09  C14  aromatic  1.397  0.020  1.397
 G8T  C09  C10  aromatic  1.393  0.020  1.393
 G8T  C14  C13  aromatic  1.386  0.020  1.386
 G8T  C13  C12  aromatic  1.389  0.020  1.389
 G8T  C10  C11  aromatic  1.391  0.020  1.391
 G8T  C12  C11  aromatic  1.386  0.020  1.386
 G8T  C20  H1   single    0.930  0.020  1.080
 G8T  C10  H2   single    0.930  0.020  1.080
 G8T  C12  H3   single    0.930  0.020  1.080
 G8T  C11  H4   single    0.930  0.020  1.080
 G8T  C13  H5   single    0.930  0.020  1.080
 G8T  C14  H6   single    0.930  0.020  1.080
 G8T  C19  H7   single    0.930  0.020  1.080
 G8T  C18  H8   single    0.930  0.020  1.080
 G8T  C17  H9   single    0.930  0.020  1.080
 G8T  C16  H10  single    0.930  0.020  1.080
 G8T  C01  H11  single    0.970  0.020  1.090
 G8T  C01  H12  single    0.970  0.020  1.090
 G8T  C01  H13  single    0.970  0.020  1.090
 G8T  C03  H14  single    0.970  0.020  1.090
 G8T  C06  H15  single    0.970  0.020  1.090
 G8T  C06  H16  single    0.970  0.020  1.090
 G8T  C07  H17  single    0.970  0.020  1.090
 G8T  C07  H18  single    0.970  0.020  1.090
 G8T  N05  H19  single    0.890  0.020  1.040
 G8T  O04  H21  single    0.850  0.020  0.980
 G8T  S08  H22  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
 G8T  H1   C20  C15  120.20  3.000
 G8T  H1   C20  C19  118.61  3.000
 G8T  C15  C20  C19  121.18  3.000
 G8T  H2   C10  C09  121.14  3.000
 G8T  H2   C10  C11  117.84  3.000
 G8T  C09  C10  C11  121.02  3.000
 G8T  H3   C12  C13  120.51  3.000
 G8T  H3   C12  C11  120.45  3.000
 G8T  C13  C12  C11  119.04  3.000
 G8T  H4   C11  C12  120.05  3.000
 G8T  H4   C11  C10  119.32  3.000
 G8T  C12  C11  C10  120.62  3.000
 G8T  H5   C13  C14  119.65  3.000
 G8T  H5   C13  C12  120.24  3.000
 G8T  C14  C13  C12  120.11  3.000
 G8T  H6   C14  C09  119.48  3.000
 G8T  H6   C14  C13  118.92  3.000
 G8T  C09  C14  C13  121.60  3.000
 G8T  H7   C19  C18  120.14  3.000
 G8T  H7   C19  C20  119.48  3.000
 G8T  C18  C19  C20  120.38  3.000
 G8T  H8   C18  C17  120.34  3.000
 G8T  H8   C18  C19  120.46  3.000
 G8T  C17  C18  C19  119.21  3.000
 G8T  H9   C17  C16  119.56  3.000
 G8T  H9   C17  C18  120.15  3.000
 G8T  C16  C17  C18  120.29  3.000
 G8T  H10  C16  C15  120.04  3.000
 G8T  H10  C16  C17  118.70  3.000
 G8T  C15  C16  C17  121.24  3.000
 G8T  C02  C15  C16  120.22  3.000
 G8T  C02  C15  C20  122.00  3.000
 G8T  C16  C15  C20  117.70  3.000
 G8T  C09  C02  C03  112.28  3.000
 G8T  C09  C02  C01  105.86  3.000
 G8T  C03  C02  C01  107.64  3.000
 G8T  C09  C02  C15  110.14  3.000
 G8T  C01  C02  C15  112.66  3.000
 G8T  C03  C02  C15  108.29  3.000
 G8T  H14  C03  O04  104.75  3.000
 G8T  H14  C03  N05  106.72  3.000
 G8T  O04  C03  N05  114.23  3.000
 G8T  H14  C03  C02  107.40  3.000
 G8T  O04  C03  C02  112.76  3.000
 G8T  N05  C03  C02  110.41  3.000
 G8T  H18  C07  H17  108.50  3.000
 G8T  H18  C07  S08  109.05  3.000
 G8T  H17  C07  S08  110.08  3.000
 G8T  H18  C07  C06  110.30  3.000
 G8T  H17  C07  C06  110.07  3.000
 G8T  S08  C07  C06  108.84  3.000
 G8T  C02  C09  C14  118.23  3.000
 G8T  C14  C09  C10  117.61  3.000
 G8T  C02  C09  C10  123.97  3.000
 G8T  H19  N05  C06  110.46  3.000
 G8T  H19  N05  C03  111.58  3.000
 G8T  C06  N05  C03  115.40  3.000
 G8T  H21  O04  C03  108.86  3.000
 G8T  H22  S08  C07   97.57  3.000
 G8T  H16  C06  H15  106.74  3.000
 G8T  H16  C06  N05  113.61  3.000
 G8T  H15  C06  N05  108.24  3.000
 G8T  H16  C06  C07  109.38  3.000
 G8T  H15  C06  C07  109.40  3.000
 G8T  N05  C06  C07  109.38  3.000
 G8T  H13  C01  H12  107.76  3.000
 G8T  H13  C01  H11  108.89  3.000
 G8T  H12  C01  H11  107.40  3.000
 G8T  H13  C01  C02  111.03  3.000
 G8T  H12  C01  C02  109.43  3.000
 G8T  H11  C01  C02  112.17  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
 G8T  CONST_01  C17  C18  C19  C20     0.00   0.0  0
 G8T  CONST_02  C17  C16  C15  C20     0.00   0.0  0
 G8T  CONST_03  C13  C14  C09  C10     0.00   0.0  0
 G8T  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 G8T  CONST_05  C09  C14  C13  C12     0.00   0.0  0
 G8T  CONST_06  C09  C10  C11  C12     0.00   0.0  0
 G8T  CONST_07  C14  C09  C10  C11     0.00   0.0  0
 G8T  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 G8T  CONST_09  C16  C17  C18  C19     0.00   0.0  0
 G8T  CONST_10  C16  C15  C20  C19     0.00   0.0  0
 G8T  CONST_11  C15  C16  C17  C18     0.00   0.0  0
 G8T  CONST_12  C15  C20  C19  C18     0.00   0.0  0
 G8T  CONST_13  C02  C09  C10  C11   180.00   0.0  0
 G8T  CONST_14  C02  C09  C14  C13   180.00   0.0  0
 G8T  CONST_15  C02  C15  C20  C19   180.00   0.0  0
 G8T  CONST_16  C02  C15  C16  C17   180.00   0.0  0
 G8T  CONST_17  H8   C18  C19  C20   180.00   0.0  0
 G8T  CONST_18  H10  C16  C15  C20   180.00   0.0  0
 G8T  CONST_19  H6   C14  C09  C10   180.00   0.0  0
 G8T  CONST_20  H3   C12  C11  C10   180.00   0.0  0
 G8T  CONST_21  H2   C10  C11  C12   180.00   0.0  0
 G8T  CONST_22  H5   C13  C12  C11   180.00   0.0  0
 G8T  CONST_23  H4   C11  C12  C13   180.00   0.0  0
 G8T  CONST_24  H9   C17  C18  C19   180.00   0.0  0
 G8T  CONST_25  H1   C20  C19  C18   180.00   0.0  0
 G8T  CONST_26  H7   C19  C18  C17   180.00   0.0  0
 G8T  Var_01    C09  C02  C15  C20  -140.31  30.0  2
 G8T  Var_02    C15  C02  C09  C10  -136.84  30.0  2
 G8T  Var_03    H11  C01  C02  C15    63.96  30.0  3
 G8T  Var_04    C07  C06  N05  C03   168.43  30.0  1
 G8T  Var_05    S08  C07  C06  N05  -178.51  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
 G8T  chir_01  C03  N05  O04  C02  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
 G8T  plan-1  C20  0.020
 G8T  plan-1  C19  0.020
 G8T  plan-1  C18  0.020
 G8T  plan-1  C17  0.020
 G8T  plan-1  C16  0.020
 G8T  plan-1  C15  0.020
 G8T  plan-1  C02  0.020
 G8T  plan-1  H1   0.020
 G8T  plan-1  H7   0.020
 G8T  plan-1  H8   0.020
 G8T  plan-1  H9   0.020
 G8T  plan-1  H10  0.020
 G8T  plan-2  C10  0.020
 G8T  plan-2  C12  0.020
 G8T  plan-2  C11  0.020
 G8T  plan-2  C13  0.020
 G8T  plan-2  C14  0.020
 G8T  plan-2  C02  0.020
 G8T  plan-2  C09  0.020
 G8T  plan-2  H2   0.020
 G8T  plan-2  H3   0.020
 G8T  plan-2  H4   0.020
 G8T  plan-2  H5   0.020
 G8T  plan-2  H6   0.020

