# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 15:29:06 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-(decylamino)ethane-1-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCNCCS
#
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
 8E7  8E7  2-(decylamino)ethane-1-thiol  ligand  41  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8E7
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
 8E7  C14  C  CH3   0  -0.662   8.9232   0.2872   0.0147
 8E7  C13  C  CH2   0  -0.419   7.6482  -0.5432  -0.0370
 8E7  C12  C  CH2   0  -0.406   6.3865   0.3115  -0.0123
 8E7  C11  C  CH2   0  -0.412   5.1013  -0.5055  -0.0548
 8E7  C10  C  CH2   0  -0.412   3.8429   0.3536  -0.0328
 8E7  S01  S  S2    0  -0.262  -7.6593  -0.2992   0.1029
 8E7  C02  C  CH2   0  -0.565  -6.1216   0.6787   0.0369
 8E7  C03  C  CH2   0  -0.248  -4.9360  -0.2728  -0.0010
 8E7  N04  N  NH1   0  -0.598  -3.6984   0.4795  -0.0364
 8E7  C05  C  CH2   0  -0.251  -2.5207  -0.3707  -0.0251
 8E7  C06  C  CH2   0  -0.440  -1.2420   0.4517  -0.0428
 8E7  C07  C  CH2   0  -0.417   0.0114  -0.4144  -0.0522
 8E7  C08  C  CH2   0  -0.412   1.2990   0.3999  -0.0393
 8E7  C09  C  CH2   0  -0.412   2.5558  -0.4613  -0.0610
 8E7  H1   H  HCH3  0   0.215   8.9821   0.9705  -0.8350
 8E7  H2   H  HCH3  0   0.215   8.9619   0.8900   0.9243
 8E7  H3   H  HCH3  0   0.225   9.8157  -0.3393  -0.0038
 8E7  H4   H  HCH2  0   0.210   7.6481  -1.1621  -0.9399
 8E7  H5   H  HCH2  0   0.210   7.6289  -1.2399   0.8072
 8E7  H6   H  HCH2  0   0.205   6.3901   0.9352   0.8891
 8E7  H7   H  HCH2  0   0.206   6.4045   1.0059  -0.8603
 8E7  H8   H  HCH2  0   0.206   5.0977  -1.1316  -0.9544
 8E7  H9   H  HCH2  0   0.206   5.0830  -1.1974   0.7948
 8E7  H10  H  HCH2  0   0.206   3.8519   0.9866   0.8619
 8E7  H11  H  HCH2  0   0.206   3.8571   1.0391  -0.8877
 8E7  H12  H  HSH1  0   0.225  -8.5217   0.7208   0.0498
 8E7  H13  H  HCH2  0   0.266  -6.1336   1.3045  -0.8563
 8E7  H14  H  HCH2  0   0.266  -6.0545   1.3249   0.9116
 8E7  H15  H  HCH2  0   0.230  -4.9386  -0.8906   0.9019
 8E7  H16  H  HCH2  0   0.202  -5.0448  -0.9630  -0.8525
 8E7  H17  H  HNH1  0   0.339  -3.6828   1.0387  -0.8825
 8E7  H19  H  HCH2  0   0.215  -2.5461  -0.9777   0.8861
 8E7  H20  H  HCH2  0   0.187  -2.5090  -1.0825  -0.8668
 8E7  H21  H  HCH2  0   0.213  -1.2388   1.1017  -0.9252
 8E7  H22  H  HCH2  0   0.215  -1.2290   1.1136   0.8288
 8E7  H23  H  HCH2  0   0.210  -0.0018  -1.0838   0.8154
 8E7  H24  H  HCH2  0   0.210   0.0005  -1.0623  -0.9357
 8E7  H25  H  HCH2  0   0.208   1.3091   1.0771  -0.9009
 8E7  H26  H  HCH2  0   0.207   1.3136   1.0410   0.8493
 8E7  H27  H  HCH2  0   0.207   2.5461  -1.0945  -0.9554
 8E7  H28  H  HCH2  0   0.207   2.5411  -1.1458   0.7947

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
 8E7  C02  S01  single  1.823  0.020  1.823
 8E7  C02  C03  single  1.521  0.020  1.521
 8E7  C03  N04  single  1.449  0.020  1.449
 8E7  N04  C05  single  1.453  0.020  1.453
 8E7  C05  C06  single  1.520  0.020  1.520
 8E7  C13  C14  single  1.522  0.020  1.522
 8E7  C13  C12  single  1.524  0.020  1.524
 8E7  C06  C07  single  1.524  0.020  1.524
 8E7  C12  C11  single  1.523  0.020  1.523
 8E7  C11  C10  single  1.524  0.020  1.524
 8E7  C08  C07  single  1.524  0.020  1.524
 8E7  C08  C09  single  1.524  0.020  1.524
 8E7  C09  C10  single  1.524  0.020  1.524
 8E7  C14  H1   single  0.970  0.020  1.090
 8E7  C14  H2   single  0.970  0.020  1.090
 8E7  C14  H3   single  0.970  0.020  1.090
 8E7  C13  H4   single  0.970  0.020  1.090
 8E7  C13  H5   single  0.970  0.020  1.090
 8E7  C12  H6   single  0.970  0.020  1.090
 8E7  C12  H7   single  0.970  0.020  1.090
 8E7  C11  H8   single  0.970  0.020  1.090
 8E7  C11  H9   single  0.970  0.020  1.090
 8E7  C10  H10  single  0.970  0.020  1.090
 8E7  C10  H11  single  0.970  0.020  1.090
 8E7  S01  H12  single  1.200  0.020  1.300
 8E7  C02  H13  single  0.970  0.020  1.090
 8E7  C02  H14  single  0.970  0.020  1.090
 8E7  C03  H15  single  0.970  0.020  1.090
 8E7  C03  H16  single  0.970  0.020  1.090
 8E7  N04  H17  single  0.890  0.020  1.040
 8E7  C05  H19  single  0.970  0.020  1.090
 8E7  C05  H20  single  0.970  0.020  1.090
 8E7  C06  H21  single  0.970  0.020  1.090
 8E7  C06  H22  single  0.970  0.020  1.090
 8E7  C07  H23  single  0.970  0.020  1.090
 8E7  C07  H24  single  0.970  0.020  1.090
 8E7  C08  H25  single  0.970  0.020  1.090
 8E7  C08  H26  single  0.970  0.020  1.090
 8E7  C09  H27  single  0.970  0.020  1.090
 8E7  C09  H28  single  0.970  0.020  1.090

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
 8E7  H3   C14  H2   107.59  3.000
 8E7  H3   C14  H1   107.59  3.000
 8E7  H2   C14  H1   107.50  3.000
 8E7  H3   C14  C13  111.81  3.000
 8E7  H2   C14  C13  111.04  3.000
 8E7  H1   C14  C13  111.11  3.000
 8E7  H5   C13  H4   106.04  3.000
 8E7  H5   C13  C12  109.26  3.000
 8E7  H4   C13  C12  109.29  3.000
 8E7  H5   C13  C14  109.62  3.000
 8E7  H4   C13  C14  109.66  3.000
 8E7  C12  C13  C14  112.76  3.000
 8E7  H7   C12  H6   106.00  3.000
 8E7  H7   C12  C11  109.39  3.000
 8E7  H6   C12  C11  109.32  3.000
 8E7  H7   C12  C13  109.22  3.000
 8E7  H6   C12  C13  109.25  3.000
 8E7  C11  C12  C13  113.40  3.000
 8E7  H9   C11  H8   106.00  3.000
 8E7  H9   C11  C10  109.33  3.000
 8E7  H8   C11  C10  109.34  3.000
 8E7  H9   C11  C12  109.33  3.000
 8E7  H8   C11  C12  109.39  3.000
 8E7  C10  C11  C12  113.20  3.000
 8E7  H11  C10  H10  105.99  3.000
 8E7  H11  C10  C09  109.34  3.000
 8E7  H10  C10  C09  109.32  3.000
 8E7  H11  C10  C11  109.31  3.000
 8E7  H10  C10  C11  109.31  3.000
 8E7  C09  C10  C11  113.31  3.000
 8E7  H12  S01  C02   97.67  3.000
 8E7  H14  C02  H13  108.53  3.000
 8E7  H14  C02  C03  110.07  3.000
 8E7  H13  C02  C03  110.32  3.000
 8E7  H14  C02  S01  109.93  3.000
 8E7  H13  C02  S01  109.15  3.000
 8E7  C03  C02  S01  108.83  3.000
 8E7  H16  C03  H15  106.50  3.000
 8E7  H16  C03  N04  113.01  3.000
 8E7  H15  C03  N04  108.39  3.000
 8E7  H16  C03  C02  109.53  3.000
 8E7  H15  C03  C02  109.32  3.000
 8E7  N04  C03  C02  109.98  3.000
 8E7  H17  N04  C05  108.46  3.000
 8E7  H17  N04  C03  108.66  3.000
 8E7  C05  N04  C03  112.86  3.000
 8E7  H20  C05  H19  106.12  3.000
 8E7  H20  C05  C06  109.36  3.000
 8E7  H19  C05  C06  109.21  3.000
 8E7  H20  C05  N04  112.37  3.000
 8E7  H19  C05  N04  108.18  3.000
 8E7  C06  C05  N04  111.42  3.000
 8E7  H22  C06  H21  106.41  3.000
 8E7  H22  C06  C07  109.81  3.000
 8E7  H21  C06  C07  109.25  3.000
 8E7  H22  C06  C05  109.14  3.000
 8E7  H21  C06  C05  109.43  3.000
 8E7  C07  C06  C05  112.61  3.000
 8E7  H24  C07  H23  106.08  3.000
 8E7  H24  C07  C08  109.34  3.000
 8E7  H23  C07  C08  109.27  3.000
 8E7  H24  C07  C06  109.45  3.000
 8E7  H23  C07  C06  109.42  3.000
 8E7  C08  C07  C06  113.04  3.000
 8E7  H26  C08  H25  106.02  3.000
 8E7  H26  C08  C09  109.35  3.000
 8E7  H25  C08  C09  109.30  3.000
 8E7  H26  C08  C07  109.31  3.000
 8E7  H25  C08  C07  109.35  3.000
 8E7  C09  C08  C07  113.26  3.000
 8E7  H28  C09  H27  106.04  3.000
 8E7  H28  C09  C08  109.32  3.000
 8E7  H27  C09  C08  109.32  3.000
 8E7  H28  C09  C10  109.33  3.000
 8E7  H27  C09  C10  109.37  3.000
 8E7  C08  C09  C10  113.21  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
 8E7  Var_01  C11  C12  C13  C14  -179.64  30.0  3
 8E7  Var_02  C10  C11  C12  C13  -179.88  30.0  3
 8E7  Var_03  C09  C10  C11  C12  -179.42  30.0  3
 8E7  Var_04  C08  C09  C10  C11  -179.98  30.0  1
 8E7  Var_05  C07  C08  C09  C10  -179.37  30.0  1
 8E7  Var_06  N04  C03  C02  S01  -179.26  30.0  3
 8E7  Var_07  C05  N04  C03  C02   177.92  30.0  3
 8E7  Var_08  C06  C05  N04  C03  -179.19  30.0  3
 8E7  Var_09  C07  C06  C05  N04  -179.16  30.0  3
 8E7  Var_10  C08  C07  C06  C05  -178.75  30.0  3
 8E7  Var_11  C09  C08  C07  C06  -179.49  30.0  1
 8E7  Var_12  H1   C14  C13  C12   -59.78  30.0  3

