# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 08:32:24 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccc(CNCCO)cc1
#
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
 ZSJ  ZSJ  "2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol"
  ligand  28  13  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZSJ
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
 ZSJ  C7   C  CH3   0  -0.794  20.7616  -0.1452  61.4818
 ZSJ  C8   C  CR16  0  -0.245  23.4172   1.3266  61.4017
 ZSJ  C9   C  CR16  0  -0.283  24.5703   2.0990  61.4906
 ZSJ  C1   C  CH2   0  -0.292  26.0254   4.5821  59.5021
 ZSJ  C5   C  CR16  0  -0.253  24.4748  -0.0073  59.7085
 ZSJ  C6   C  CR6   0  -0.122  23.3603   0.2634  60.5077
 ZSJ  C4   C  CR16  0  -0.286  25.6127   0.7723  59.8085
 ZSJ  C3   C  CR6   0   0.096  25.6847   1.8390  60.7045
 ZSJ  C2   C  CH2   0  -0.388  26.9220   2.7050  60.7702
 ZSJ  N    N  NH1   0  -0.579  27.1024   3.6242  59.6602
 ZSJ  C    C  CH2   0  -0.161  26.3535   5.6167  58.4482
 ZSJ  O    O  OH1   0  -0.671  26.4384   4.9789  57.1914
 ZSJ  S    S  S2    0   0.036  21.9632  -0.7903  60.3052
 ZSJ  H11  H  HCH3  0   0.292  19.8826  -0.7804  61.3890
 ZSJ  H10  H  HCH3  0   0.273  21.1265  -0.2046  62.5056
 ZSJ  H12  H  HCH3  0   0.273  20.4758   0.8788  61.2480
 ZSJ  H13  H  HCR6  0   0.259  22.5759   1.5703  62.0357
 ZSJ  H14  H  HCR6  0   0.251  24.5947   2.9236  62.1942
 ZSJ  H3   H  HCH2  0   0.222  25.8911   5.1059  60.4531
 ZSJ  H4   H  HCH2  0   0.200  25.0540   4.1220  59.2653
 ZSJ  H9   H  HCR6  0   0.259  24.4522  -0.8340  59.0080
 ZSJ  H8   H  HCR6  0   0.251  26.4645   0.5383  59.1793
 ZSJ  H7   H  HCH2  0   0.244  27.8085   2.0676  60.8202
 ZSJ  H6   H  HCH2  0   0.236  26.9045   3.2868  61.6962
 ZSJ  H15  H  HNH1  0   0.343  27.2209   3.0999  58.8020
 ZSJ  H1   H  HCH2  0   0.191  27.2976   6.1082  58.7153
 ZSJ  H2   H  HCH2  0   0.195  25.5717   6.3870  58.4575
 ZSJ  H    H  HOH1  0   0.452  26.6932   5.6332  56.5351

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
 ZSJ  O   C    single    1.412  0.020  1.412
 ZSJ  C   C1   single    1.513  0.020  1.513
 ZSJ  C1  N    single    1.450  0.020  1.450
 ZSJ  N   C2   single    1.452  0.020  1.452
 ZSJ  C2  C3   single    1.512  0.020  1.512
 ZSJ  C3  C4   aromatic  1.395  0.020  1.395
 ZSJ  C3  C9   aromatic  1.388  0.020  1.388
 ZSJ  C9  C8   aromatic  1.391  0.020  1.391
 ZSJ  C8  C6   aromatic  1.390  0.020  1.390
 ZSJ  C6  C5   aromatic  1.398  0.020  1.398
 ZSJ  C6  S    single    1.762  0.020  1.762
 ZSJ  S   C7   single    1.801  0.020  1.801
 ZSJ  C5  C4   aromatic  1.383  0.020  1.383
 ZSJ  C7  H11  single    0.970  0.020  1.090
 ZSJ  C7  H10  single    0.970  0.020  1.090
 ZSJ  C7  H12  single    0.970  0.020  1.090
 ZSJ  C8  H13  single    0.930  0.020  1.080
 ZSJ  C9  H14  single    0.930  0.020  1.080
 ZSJ  C1  H3   single    0.970  0.020  1.090
 ZSJ  C1  H4   single    0.970  0.020  1.090
 ZSJ  C5  H9   single    0.930  0.020  1.080
 ZSJ  C4  H8   single    0.930  0.020  1.080
 ZSJ  C2  H7   single    0.970  0.020  1.090
 ZSJ  C2  H6   single    0.970  0.020  1.090
 ZSJ  N   H15  single    0.890  0.020  1.040
 ZSJ  C   H1   single    0.970  0.020  1.090
 ZSJ  C   H2   single    0.970  0.020  1.090
 ZSJ  O   H    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
 ZSJ  H12  C7  H10  109.97  3.000
 ZSJ  H12  C7  H11  108.58  3.000
 ZSJ  H10  C7  H11  108.61  3.000
 ZSJ  H12  C7  S    111.82  3.000
 ZSJ  H10  C7  S    111.79  3.000
 ZSJ  H11  C7  S    105.90  3.000
 ZSJ  H13  C8  C6   121.17  3.000
 ZSJ  H13  C8  C9   118.84  3.000
 ZSJ  C6   C8  C9   119.99  3.000
 ZSJ  H14  C9  C3   119.46  3.000
 ZSJ  H14  C9  C8   118.85  3.000
 ZSJ  C3   C9  C8   121.69  3.000
 ZSJ  H4   C1  H3   106.19  3.000
 ZSJ  H4   C1  C    109.11  3.000
 ZSJ  H3   C1  C    107.74  3.000
 ZSJ  H4   C1  N    113.76  3.000
 ZSJ  H3   C1  N    108.22  3.000
 ZSJ  C    C1  N    111.51  3.000
 ZSJ  H9   C5  C4   119.60  3.000
 ZSJ  H9   C5  C6   120.04  3.000
 ZSJ  C4   C5  C6   120.36  3.000
 ZSJ  S    C6  C5   116.79  3.000
 ZSJ  S    C6  C8   124.32  3.000
 ZSJ  C5   C6  C8   118.89  3.000
 ZSJ  H8   C4  C3   119.81  3.000
 ZSJ  H8   C4  C5   118.86  3.000
 ZSJ  C3   C4  C5   121.33  3.000
 ZSJ  C2   C3  C4   120.54  3.000
 ZSJ  C4   C3  C9   117.74  3.000
 ZSJ  C2   C3  C9   121.68  3.000
 ZSJ  H6   C2  H7   106.52  3.000
 ZSJ  H6   C2  N    108.20  3.000
 ZSJ  H7   C2  N    107.65  3.000
 ZSJ  H6   C2  C3   109.18  3.000
 ZSJ  H7   C2  C3   109.38  3.000
 ZSJ  N    C2  C3   115.53  3.000
 ZSJ  H15  N   C2   109.55  3.000
 ZSJ  H15  N   C1   109.66  3.000
 ZSJ  C2   N   C1   114.15  3.000
 ZSJ  H2   C   H1   107.24  3.000
 ZSJ  H2   C   O    111.56  3.000
 ZSJ  H1   C   O    111.54  3.000
 ZSJ  H2   C   C1   108.64  3.000
 ZSJ  H1   C   C1   108.87  3.000
 ZSJ  O    C   C1   108.92  3.000
 ZSJ  H    O   C    108.44  3.000
 ZSJ  C6   S   C7   103.87  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
 ZSJ  CONST_01  C4   C3  C9  C8     0.00   0.0  0
 ZSJ  CONST_02  C4   C5  C6  C8     0.00   0.0  0
 ZSJ  CONST_03  C5   C4  C3  C9     0.00   0.0  0
 ZSJ  CONST_04  C5   C6  C8  C9     0.00   0.0  0
 ZSJ  CONST_05  C3   C9  C8  C6     0.00   0.0  0
 ZSJ  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 ZSJ  CONST_07  C2   C3  C9  C8   180.00   0.0  0
 ZSJ  CONST_08  S    C6  C8  C9   180.00   0.0  0
 ZSJ  CONST_09  C2   C3  C4  C5   180.00   0.0  0
 ZSJ  CONST_10  S    C6  C5  C4   180.00   0.0  0
 ZSJ  CONST_11  H9   C5  C6  C8   180.00   0.0  0
 ZSJ  CONST_12  H8   C4  C3  C9   180.00   0.0  0
 ZSJ  CONST_13  H13  C8  C6  C5   180.00   0.0  0
 ZSJ  CONST_14  H14  C9  C8  C6   180.00   0.0  0
 ZSJ  CONST_15  H8   C4  C5  C6   180.00   0.0  0
 ZSJ  CONST_16  H14  C9  C3  C4   180.00   0.0  0
 ZSJ  CONST_17  H9   C5  C4  C3   180.00   0.0  0
 ZSJ  CONST_18  H13  C8  C9  C3   180.00   0.0  0
 ZSJ  Var_01    C8   C6  S   C7    -0.09  30.0  2
 ZSJ  Var_02    C5   C6  S   C7   179.78  30.0  2
 ZSJ  Var_03    N    C2  C3  C9  -104.14  30.0  2
 ZSJ  Var_04    N    C2  C3  C4    73.59  30.0  2
 ZSJ  Var_05    H7   C2  C3  C9   134.24  30.0  2
 ZSJ  Var_06    H6   C2  C3  C9    18.04  30.0  2
 ZSJ  Var_07    H7   C2  C3  C4   -48.03  30.0  2
 ZSJ  Var_08    H6   C2  C3  C4  -164.23  30.0  2
 ZSJ  Var_09    C3   C2  N   C1    60.09  30.0  3
 ZSJ  Var_10    H11  C7  S   C6  -179.60  30.0  3
 ZSJ  Var_11    H10  C7  S   C6   -61.49  30.0  3
 ZSJ  Var_12    H12  C7  S   C6    62.30  30.0  3
 ZSJ  Var_13    H15  N   C2  C3   -63.32  30.0  1
 ZSJ  Var_14    C    C1  N   C2   172.74  30.0  1
 ZSJ  Var_15    O    C   C1  N     65.51  30.0  1
 ZSJ  Var_16    H7   C2  N   C1  -177.38  30.0  3
 ZSJ  Var_17    H6   C2  N   C1   -62.61  30.0  3
 ZSJ  Var_18    H3   C1  N   C2    54.40  30.0  1
 ZSJ  Var_19    H4   C1  N   C2   -63.35  30.0  1
 ZSJ  Var_20    H1   C   C1  N    -56.32  30.0  1
 ZSJ  Var_21    H2   C   C1  N   -172.79  30.0  1
 ZSJ  Var_22    H15  N   C1  C    -63.92  30.0  3
 ZSJ  Var_23    H3   C1  C   O   -175.87  30.0  3
 ZSJ  Var_24    H4   C1  C   O    -61.00  30.0  3

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
 ZSJ  plan-1  C8   0.020
 ZSJ  plan-1  C9   0.020
 ZSJ  plan-1  C5   0.020
 ZSJ  plan-1  C6   0.020
 ZSJ  plan-1  C4   0.020
 ZSJ  plan-1  C3   0.020
 ZSJ  plan-1  C2   0.020
 ZSJ  plan-1  S    0.020
 ZSJ  plan-1  H13  0.020
 ZSJ  plan-1  H14  0.020
 ZSJ  plan-1  H9   0.020
 ZSJ  plan-1  H8   0.020

