# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:11:56 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: [2-(2-methylphenyl)sulfanylphenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1Sc2ccccc2CN
#
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
 Q95  Q95  "[2-(2-methylphenyl)sulfanylphenyl]methanamine"  ligand  31  16  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Q95
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
 Q95  C02  C  CH2   0  -0.380  -7.6214  -0.1779  31.0878
 Q95  C03  C  CR6   0   0.134  -6.7412  -1.3665  31.3574
 Q95  C04  C  CR16  0  -0.308  -5.9771  -1.9210  30.3355
 Q95  C05  C  CR16  0  -0.249  -5.1596  -3.0211  30.5534
 Q95  C06  C  CR16  0  -0.260  -5.1086  -3.5903  31.8170
 Q95  C07  C  CR16  0  -0.213  -5.8701  -3.0616  32.8490
 Q95  C08  C  CR6   0  -0.161  -6.6817  -1.9527  32.6284
 Q95  C10  C  CR6   0  -0.221  -6.6886  -1.6225  35.3634
 Q95  C11  C  CR16  0  -0.197  -5.5492  -0.8573  35.5989
 Q95  C12  C  CR16  0  -0.266  -4.7790  -1.0728  36.7304
 Q95  C13  C  CR16  0  -0.238  -5.1629  -2.0483  37.6403
 Q95  C14  C  CR16  0  -0.299  -6.3030  -2.8027  37.4084
 Q95  C15  C  CR6   0   0.130  -7.0862  -2.6111  36.2702
 Q95  C16  C  CH3   0  -0.721  -8.3049  -3.4562  36.0447
 Q95  N01  N  NH2   0  -0.784  -9.0179  -0.5255  31.2991
 Q95  S09  S  S2    0   0.073  -7.6799  -1.2680  33.9300
 Q95  H1   H  HCH2  0   0.238  -7.3658   0.6221  31.7887
 Q95  H2   H  HCH2  0   0.227  -7.4027   0.2048  30.0831
 Q95  H3   H  HCR6  0   0.250  -6.0219  -1.4721  29.3500
 Q95  H4   H  HCR6  0   0.253  -4.5707  -3.4298  29.7428
 Q95  H5   H  HCR6  0   0.255  -4.4808  -4.4518  32.0051
 Q95  H6   H  HCR6  0   0.262  -5.8230  -3.5160  33.8303
 Q95  H7   H  HCR6  0   0.264  -5.2664  -0.0915  34.8877
 Q95  H8   H  HCR6  0   0.257  -3.8927  -0.4766  36.9040
 Q95  H9   H  HCR6  0   0.258  -4.5743  -2.2227  38.5318
 Q95  H10  H  HCR6  0   0.252  -6.5922  -3.5639  38.1231
 Q95  H11  H  HCH3  0   0.247  -8.2754  -3.9499  35.0726
 Q95  H12  H  HCH3  0   0.248  -8.3874  -4.2267  36.8101
 Q95  H13  H  HCH3  0   0.249  -9.2188  -2.8616  36.0719
 Q95  H14  H  HNH2  0   0.353  -9.5914   0.3061  31.2392
 Q95  H15  H  HNH2  0   0.345  -9.3303  -1.1430  30.5602

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
 Q95  C04  C05  aromatic  1.388  0.020  1.388
 Q95  C04  C03  aromatic  1.391  0.020  1.391
 Q95  C05  C06  aromatic  1.387  0.020  1.387
 Q95  C02  C03  single    1.503  0.020  1.503
 Q95  C02  N01  single    1.455  0.020  1.455
 Q95  C03  C08  aromatic  1.401  0.020  1.401
 Q95  C06  C07  aromatic  1.387  0.020  1.387
 Q95  C08  C07  aromatic  1.392  0.020  1.392
 Q95  C08  S09  single    1.777  0.020  1.777
 Q95  S09  C10  single    1.778  0.020  1.778
 Q95  C10  C11  aromatic  1.393  0.020  1.393
 Q95  C10  C15  aromatic  1.399  0.020  1.399
 Q95  C11  C12  aromatic  1.386  0.020  1.386
 Q95  C16  C15  single    1.500  0.020  1.500
 Q95  C15  C14  aromatic  1.395  0.020  1.395
 Q95  C12  C13  aromatic  1.388  0.020  1.388
 Q95  C14  C13  aromatic  1.387  0.020  1.387
 Q95  C02  H1   single    0.970  0.020  1.090
 Q95  C02  H2   single    0.970  0.020  1.090
 Q95  C04  H3   single    0.930  0.020  1.080
 Q95  C05  H4   single    0.930  0.020  1.080
 Q95  C06  H5   single    0.930  0.020  1.080
 Q95  C07  H6   single    0.930  0.020  1.080
 Q95  C11  H7   single    0.930  0.020  1.080
 Q95  C12  H8   single    0.930  0.020  1.080
 Q95  C13  H9   single    0.930  0.020  1.080
 Q95  C14  H10  single    0.930  0.020  1.080
 Q95  C16  H11  single    0.970  0.020  1.090
 Q95  C16  H12  single    0.970  0.020  1.090
 Q95  C16  H13  single    0.970  0.020  1.090
 Q95  N01  H14  single    0.890  0.020  1.040
 Q95  N01  H15  single    0.890  0.020  1.040

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
 Q95  H2   C02  H1   106.56  3.000
 Q95  H2   C02  N01  114.06  3.000
 Q95  H1   C02  N01  107.82  3.000
 Q95  H2   C02  C03  108.87  3.000
 Q95  H1   C02  C03  109.06  3.000
 Q95  N01  C02  C03  110.31  3.000
 Q95  C08  C03  C04  118.45  3.000
 Q95  C08  C03  C02  121.22  3.000
 Q95  C04  C03  C02  120.33  3.000
 Q95  H3   C04  C05  119.70  3.000
 Q95  H3   C04  C03  118.69  3.000
 Q95  C05  C04  C03  121.61  3.000
 Q95  H4   C05  C06  120.50  3.000
 Q95  H4   C05  C04  120.15  3.000
 Q95  C06  C05  C04  119.35  3.000
 Q95  H5   C06  C07  119.50  3.000
 Q95  H5   C06  C05  120.42  3.000
 Q95  C07  C06  C05  120.08  3.000
 Q95  H6   C07  C08  120.23  3.000
 Q95  H6   C07  C06  119.38  3.000
 Q95  C08  C07  C06  120.39  3.000
 Q95  S09  C08  C07  121.22  3.000
 Q95  S09  C08  C03  118.64  3.000
 Q95  C07  C08  C03  120.13  3.000
 Q95  S09  C10  C15  120.32  3.000
 Q95  C15  C10  C11  120.74  3.000
 Q95  S09  C10  C11  118.87  3.000
 Q95  H7   C11  C12  120.08  3.000
 Q95  H7   C11  C10  119.42  3.000
 Q95  C12  C11  C10  120.50  3.000
 Q95  H8   C12  C13  120.56  3.000
 Q95  H8   C12  C11  120.04  3.000
 Q95  C13  C12  C11  119.40  3.000
 Q95  H9   C13  C14  119.82  3.000
 Q95  H9   C13  C12  120.17  3.000
 Q95  C14  C13  C12  120.01  3.000
 Q95  H10  C14  C15  119.01  3.000
 Q95  H10  C14  C13  119.43  3.000
 Q95  C15  C14  C13  121.56  3.000
 Q95  C16  C15  C14  120.09  3.000
 Q95  C14  C15  C10  117.80  3.000
 Q95  C16  C15  C10  122.11  3.000
 Q95  H13  C16  H12  107.74  3.000
 Q95  H13  C16  H11  106.95  3.000
 Q95  H12  C16  H11  107.95  3.000
 Q95  H13  C16  C15  111.71  3.000
 Q95  H12  C16  C15  110.77  3.000
 Q95  H11  C16  C15  111.53  3.000
 Q95  H15  N01  H14  106.45  3.000
 Q95  H15  N01  C02  109.64  3.000
 Q95  H14  N01  C02  109.83  3.000
 Q95  C10  S09  C08  101.56  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
 Q95  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 Q95  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 Q95  CONST_03  C07  C06  C05  C04     0.00   0.0  0
 Q95  CONST_04  C07  C08  C03  C04     0.00   0.0  0
 Q95  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 Q95  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 Q95  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 Q95  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 Q95  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 Q95  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 Q95  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 Q95  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 Q95  CONST_13  C05  C04  C03  C02   180.00   0.0  0
 Q95  CONST_14  C07  C08  C03  C02   180.00   0.0  0
 Q95  CONST_15  S09  C08  C03  C04   180.00   0.0  0
 Q95  CONST_16  S09  C08  C07  C06   180.00   0.0  0
 Q95  CONST_17  C16  C15  C10  C11   180.00   0.0  0
 Q95  CONST_18  S09  C10  C11  C12   180.00   0.0  0
 Q95  CONST_19  C16  C15  C14  C13   180.00   0.0  0
 Q95  CONST_20  S09  C10  C15  C14   180.00   0.0  0
 Q95  CONST_21  H4   C05  C04  C03   180.00   0.0  0
 Q95  CONST_22  H6   C07  C08  C03   180.00   0.0  0
 Q95  CONST_23  H5   C06  C05  C04   180.00   0.0  0
 Q95  CONST_24  H6   C07  C06  C05   180.00   0.0  0
 Q95  CONST_25  H3   C04  C05  C06   180.00   0.0  0
 Q95  CONST_26  H4   C05  C06  C07   180.00   0.0  0
 Q95  CONST_27  H3   C04  C03  C08   180.00   0.0  0
 Q95  CONST_28  H5   C06  C07  C08   180.00   0.0  0
 Q95  CONST_29  H8   C12  C11  C10   180.00   0.0  0
 Q95  CONST_30  H10  C14  C15  C10   180.00   0.0  0
 Q95  CONST_31  H9   C13  C12  C11   180.00   0.0  0
 Q95  CONST_32  H10  C14  C13  C12   180.00   0.0  0
 Q95  CONST_33  H7   C11  C12  C13   180.00   0.0  0
 Q95  CONST_34  H8   C12  C13  C14   180.00   0.0  0
 Q95  CONST_35  H7   C11  C10  C15   180.00   0.0  0
 Q95  CONST_36  H9   C13  C14  C15   180.00   0.0  0
 Q95  Var_01    C10  S09  C08  C03  -149.68  30.0  2
 Q95  Var_02    C10  S09  C08  C07    31.35  30.0  2
 Q95  Var_03    C11  C10  S09  C08    75.09  30.0  2
 Q95  Var_04    C15  C10  S09  C08  -107.96  30.0  2
 Q95  Var_05    N01  C02  C03  C04   116.68  30.0  1
 Q95  Var_06    N01  C02  C03  C08   -62.45  30.0  1
 Q95  Var_07    H1   C02  C03  C04  -125.08  30.0  1
 Q95  Var_08    H2   C02  C03  C04    -9.19  30.0  1
 Q95  Var_09    H1   C02  C03  C08    55.79  30.0  1
 Q95  Var_10    H2   C02  C03  C08   171.68  30.0  1
 Q95  Var_11    H11  C16  C15  C10    54.23  30.0  2
 Q95  Var_12    H12  C16  C15  C10   174.49  30.0  2
 Q95  Var_13    H13  C16  C15  C10   -65.40  30.0  2
 Q95  Var_14    H11  C16  C15  C14  -125.37  30.0  2
 Q95  Var_15    H12  C16  C15  C14    -5.12  30.0  2
 Q95  Var_16    H13  C16  C15  C14   114.99  30.0  2
 Q95  Var_17    H14  N01  C02  C03   172.36  30.0  3
 Q95  Var_18    H15  N01  C02  C03   -71.02  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
 Q95  plan-1  C02  0.020
 Q95  plan-1  C03  0.020
 Q95  plan-1  C04  0.020
 Q95  plan-1  C05  0.020
 Q95  plan-1  C06  0.020
 Q95  plan-1  C07  0.020
 Q95  plan-1  C08  0.020
 Q95  plan-1  S09  0.020
 Q95  plan-1  H3   0.020
 Q95  plan-1  H4   0.020
 Q95  plan-1  H5   0.020
 Q95  plan-1  H6   0.020
 Q95  plan-2  C10  0.020
 Q95  plan-2  C11  0.020
 Q95  plan-2  C12  0.020
 Q95  plan-2  C13  0.020
 Q95  plan-2  C14  0.020
 Q95  plan-2  C15  0.020
 Q95  plan-2  C16  0.020
 Q95  plan-2  S09  0.020
 Q95  plan-2  H7   0.020
 Q95  plan-2  H8   0.020
 Q95  plan-2  H9   0.020
 Q95  plan-2  H10  0.020

