# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:28:02 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CNCc1sc(C)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
 H2G  H2G  (2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol  ligand  27  12  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H2G
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
 H2G  N1   N  NH1   0  -0.592  -1.3060  -0.3798   0.0939
 H2G  C4   C  CH2   0  -0.307  -0.3822  -1.2798  -0.5640
 H2G  C5   C  CR5   0  -0.178   1.0233  -0.9851  -0.1588
 H2G  C6   C  CR5   0  -0.169   3.1546   0.1805   0.4207
 H2G  C7   C  CR15  0  -0.220   3.2733  -1.1755   0.3897
 H2G  C8   C  CR15  0  -0.228   2.0562  -1.8412   0.0626
 H2G  C1   C  CH3   0  -0.692  -5.0783   0.0448  -0.0077
 H2G  C2   C  CH1   0   0.018  -3.6409   0.3522   0.3872
 H2G  C3   C  CH2   0  -0.254  -2.6783  -0.5826  -0.3242
 H2G  O1   O  OH1   0  -0.668  -3.2831   1.6805   0.0618
 H2G  S1   S  S2    0   0.192   1.5335   0.6518   0.0475
 H2G  C9   C  CH3   0  -0.713   4.1975   1.1942   0.7503
 H2G  H1   H  HNH1  0   0.342  -1.2392  -0.5180   1.0964
 H2G  H3   H  HCH2  0   0.218  -0.5819  -2.3456  -0.3739
 H2G  H4   H  HCH2  0   0.245  -0.4917  -1.1391  -1.6448
 H2G  H5   H  HCR5  0   0.255   4.2002  -1.6897   0.6070
 H2G  H6   H  HCR5  0   0.255   1.9560  -2.9163  -0.0040
 H2G  H8   H  HCH3  0   0.235  -5.7765   0.7101   0.5038
 H2G  H9   H  HCH3  0   0.224  -5.2226   0.1658  -1.0832
 H2G  H10  H  HCH1  0   0.194  -3.5407   0.1852   1.4713
 H2G  H11  H  HCH2  0   0.221  -2.7448  -0.4090  -1.4041
 H2G  H12  H  HCH2  0   0.197  -3.0233  -1.6148  -0.1557
 H2G  H13  H  HOH1  0   0.447  -3.9160   2.2692   0.4839
 H2G  H14  H  HCH3  0   0.250   4.3250   1.9245  -0.0498
 H2G  H15  H  HCH3  0   0.251   3.9539   1.7466   1.6592
 H2G  H16  H  HCH3  0   0.253   5.1561   0.7021   0.9078
 H2G  H7   H  HCH3  0   0.227  -5.3484  -0.9773   0.2590

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
 H2G  C9  C6   single    1.491  0.020  1.491
 H2G  C6  C7   aromatic  1.362  0.020  1.362
 H2G  C6  S1   aromatic  1.729  0.020  1.729
 H2G  C7  C8   aromatic  1.425  0.020  1.425
 H2G  S1  C5   aromatic  1.727  0.020  1.727
 H2G  C8  C5   aromatic  1.360  0.020  1.360
 H2G  C5  C4   single    1.492  0.020  1.492
 H2G  C4  N1   single    1.448  0.020  1.448
 H2G  N1  C3   single    1.449  0.020  1.449
 H2G  C3  C2   single    1.519  0.020  1.519
 H2G  C2  C1   single    1.522  0.020  1.522
 H2G  C2  O1   single    1.414  0.020  1.414
 H2G  N1  H1   single    0.890  0.020  1.040
 H2G  C4  H3   single    0.970  0.020  1.090
 H2G  C4  H4   single    0.970  0.020  1.090
 H2G  C7  H5   single    0.930  0.020  1.080
 H2G  C8  H6   single    0.930  0.020  1.080
 H2G  C1  H7   single    0.970  0.020  1.090
 H2G  C1  H8   single    0.970  0.020  1.090
 H2G  C1  H9   single    0.970  0.020  1.090
 H2G  C2  H10  single    0.970  0.020  1.090
 H2G  C3  H11  single    0.970  0.020  1.090
 H2G  C3  H12  single    0.970  0.020  1.090
 H2G  O1  H13  single    0.850  0.020  0.980
 H2G  C9  H14  single    0.970  0.020  1.090
 H2G  C9  H15  single    0.970  0.020  1.090
 H2G  C9  H16  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
 H2G  H1   N1  C3   109.18  3.000
 H2G  H1   N1  C4   108.81  3.000
 H2G  C3   N1  C4   112.72  3.000
 H2G  H4   C4  H3   106.05  3.000
 H2G  H4   C4  C5   109.68  3.000
 H2G  H3   C4  C5   108.37  3.000
 H2G  H4   C4  N1   107.74  3.000
 H2G  H3   C4  N1   114.05  3.000
 H2G  C5   C4  N1   110.79  3.000
 H2G  S1   C5  C8   110.66  3.000
 H2G  C8   C5  C4   129.45  3.000
 H2G  S1   C5  C4   119.86  3.000
 H2G  C9   C6  S1   121.21  3.000
 H2G  S1   C6  C7   110.38  3.000
 H2G  C9   C6  C7   128.39  3.000
 H2G  H5   C7  C8   123.76  3.000
 H2G  H5   C7  C6   122.91  3.000
 H2G  C8   C7  C6   113.33  3.000
 H2G  H6   C8  C7   123.88  3.000
 H2G  H6   C8  C5   123.04  3.000
 H2G  C7   C8  C5   113.08  3.000
 H2G  H9   C1  H8   108.02  3.000
 H2G  H9   C1  H7   108.18  3.000
 H2G  H8   C1  H7   107.35  3.000
 H2G  H9   C1  C2   110.98  3.000
 H2G  H8   C1  C2   111.06  3.000
 H2G  H7   C1  C2   111.09  3.000
 H2G  H10  C2  O1   110.25  3.000
 H2G  H10  C2  C3   108.06  3.000
 H2G  O1   C2  C3   108.07  3.000
 H2G  H10  C2  C1   108.10  3.000
 H2G  O1   C2  C1   111.66  3.000
 H2G  C3   C2  C1   110.65  3.000
 H2G  H12  C3  H11  106.27  3.000
 H2G  H12  C3  C2   107.86  3.000
 H2G  H11  C3  C2   109.00  3.000
 H2G  H12  C3  N1   112.57  3.000
 H2G  H11  C3  N1   108.65  3.000
 H2G  C2   C3  N1   112.27  3.000
 H2G  H13  O1  C2   107.92  3.000
 H2G  C6   S1  C5    92.55  3.000
 H2G  H16  C9  H15  107.75  3.000
 H2G  H16  C9  H14  107.80  3.000
 H2G  H15  C9  H14  107.35  3.000
 H2G  H16  C9  C6   109.90  3.000
 H2G  H15  C9  C6   111.85  3.000
 H2G  H14  C9  C6   112.00  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
 H2G  CONST_01  C7   C6  S1  C5    0.00   0.0  0
 H2G  CONST_02  C6   C7  C8  C5    0.00   0.0  0
 H2G  CONST_03  C8   C5  S1  C6    0.00   0.0  0
 H2G  CONST_04  S1   C5  C8  C7    0.00   0.0  0
 H2G  CONST_05  S1   C6  C7  C8    0.00   0.0  0
 H2G  CONST_06  C6   S1  C5  C4  180.00   0.0  0
 H2G  CONST_07  C7   C8  C5  C4  180.00   0.0  0
 H2G  CONST_08  C9   C6  S1  C5  180.00   0.0  0
 H2G  CONST_09  C9   C6  C7  C8  180.00   0.0  0
 H2G  CONST_10  H5   C7  C8  C5  180.00   0.0  0
 H2G  CONST_11  H6   C8  C7  C6  180.00   0.0  0
 H2G  Var_01    S1   C5  C4  N1  -38.83  30.0  3
 H2G  Var_02    H14  C9  C6  C7  124.08  30.0  2
 H2G  Var_03    C3   N1  C4  C5  176.92  30.0  3
 H2G  Var_04    C2   C3  N1  C4  179.15  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
 H2G  chir_01  C2  C3  C1  O1  positiv

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
 H2G  plan-1  C4  0.020
 H2G  plan-1  C5  0.020
 H2G  plan-1  C6  0.020
 H2G  plan-1  C7  0.020
 H2G  plan-1  C8  0.020
 H2G  plan-1  S1  0.020
 H2G  plan-1  C9  0.020
 H2G  plan-1  H5  0.020
 H2G  plan-1  H6  0.020

