# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:40:30 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1snc(c1)C(=O)NC[C@@H]2CCCO2
#
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
 S8P  S8P  5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide  ligand  29  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S8P
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
 S8P  N1   N  NH1   0  -0.654  41.1193   3.0316  74.8888
 S8P  C4   C  C     0   0.544  41.3368   1.9661  75.6616
 S8P  C5   C  CH2   0  -0.253  39.7892   3.4648  74.5187
 S8P  C6   C  CH1   0   0.014  39.8444   4.7012  73.6435
 S8P  C7   C  CH2   0  -0.498  38.4538   5.2024  73.2503
 S8P  C8   C  CH2   0  -0.491  38.6805   5.7220  71.8355
 S8P  N    N  N     0  -0.565  43.7201   2.3990  75.4096
 S8P  O    O  O     0  -0.485  40.4515   1.2714  76.1419
 S8P  C1   C  CR5   0  -0.165  44.5607   0.4920  76.7581
 S8P  C2   C  CR15  0  -0.250  43.1972   0.5421  76.6946
 S8P  C3   C  CR5   0   0.144  42.7752   1.6467  75.9168
 S8P  C9   C  CH2   0  -0.160  39.7034   4.7262  71.3168
 S8P  O1   O  O2    0  -0.507  40.5350   4.4276  72.4292
 S8P  S    S  S2    0   0.417  45.1851   1.8063  75.8563
 S8P  H1   H  HNH1  0   0.408  41.9215   3.5339  74.5390
 S8P  H2   H  HCH2  0   0.245  39.2082   3.7004  75.4153
 S8P  H3   H  HCH2  0   0.241  39.2623   2.6633  73.9927
 S8P  H4   H  HCH1  0   0.230  40.3902   5.4892  74.1789
 S8P  H5   H  HCH2  0   0.258  38.0815   5.9599  73.9388
 S8P  H6   H  HCH2  0   0.239  37.7351   4.3783  73.2408
 S8P  H7   H  HCH2  0   0.239  39.0978   6.7309  71.8565
 S8P  H8   H  HCH2  0   0.250  37.7727   5.7441  71.2333
 S8P  H9   H  HCH3  0   0.259  46.4491  -0.4815  77.0975
 S8P  H10  H  HCH3  0   0.271  45.4810  -0.2201  78.5436
 S8P  H11  H  HCH3  0   0.268  45.0303  -1.4826  77.4019
 S8P  H13  H  HCH2  0   0.203  39.2062   3.8192  70.9515
 S8P  H14  H  HCH2  0   0.229  40.3228   5.1196  70.5085
 S8P  H12  H  HCR5  0   0.278  42.5373  -0.1689  77.1681
 S8P  C    C  CH3   0  -0.710  45.4318  -0.4740  77.4843

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
 S8P  C9  C8   single    1.519  0.020  1.519
 S8P  C9  O1   single    1.421  0.020  1.421
 S8P  C8  C7   single    1.524  0.020  1.524
 S8P  O1  C6   single    1.423  0.020  1.423
 S8P  C7  C6   single    1.530  0.020  1.530
 S8P  C6  C5   single    1.516  0.020  1.516
 S8P  C5  N1   single    1.447  0.020  1.447
 S8P  N1  C4   single    1.334  0.020  1.334
 S8P  C4  O    double    1.224  0.020  1.224
 S8P  C4  C3   single    1.495  0.020  1.495
 S8P  N   C3   aromatic  1.310  0.020  1.310
 S8P  N   S    aromatic  1.642  0.020  1.642
 S8P  C3  C2   aromatic  1.415  0.020  1.415
 S8P  S   C1   aromatic  1.712  0.020  1.712
 S8P  C2  C1   aromatic  1.366  0.020  1.366
 S8P  C1  C    single    1.490  0.020  1.490
 S8P  N1  H1   single    0.860  0.020  1.020
 S8P  C5  H2   single    0.970  0.020  1.090
 S8P  C5  H3   single    0.970  0.020  1.090
 S8P  C6  H4   single    0.970  0.020  1.090
 S8P  C7  H5   single    0.970  0.020  1.090
 S8P  C7  H6   single    0.970  0.020  1.090
 S8P  C8  H7   single    0.970  0.020  1.090
 S8P  C8  H8   single    0.970  0.020  1.090
 S8P  C   H9   single    0.970  0.020  1.090
 S8P  C   H10  single    0.970  0.020  1.090
 S8P  C   H11  single    0.970  0.020  1.090
 S8P  C2  H12  single    0.930  0.020  1.080
 S8P  C9  H13  single    0.970  0.020  1.090
 S8P  C9  H14  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
 S8P  H1   N1  C5   119.54  3.000
 S8P  H1   N1  C4   117.95  3.000
 S8P  C5   N1  C4   122.49  3.000
 S8P  C3   C4  O    120.52  3.000
 S8P  C3   C4  N1   115.23  3.000
 S8P  O    C4  N1   124.25  3.000
 S8P  H3   C5  H2   107.22  3.000
 S8P  H3   C5  C6   109.73  3.000
 S8P  H2   C5  C6   108.47  3.000
 S8P  H3   C5  N1   110.27  3.000
 S8P  H2   C5  N1   110.06  3.000
 S8P  C6   C5  N1   111.00  3.000
 S8P  H4   C6  O1   108.23  3.000
 S8P  H4   C6  C7   110.01  3.000
 S8P  O1   C6  C7   106.54  3.000
 S8P  H4   C6  C5   108.78  3.000
 S8P  C7   C6  C5   112.50  3.000
 S8P  O1   C6  C5   110.69  3.000
 S8P  H6   C7  H5   107.76  3.000
 S8P  H6   C7  C8   110.28  3.000
 S8P  H5   C7  C8   113.61  3.000
 S8P  H6   C7  C6   110.66  3.000
 S8P  H5   C7  C6   112.09  3.000
 S8P  C8   C7  C6   102.42  3.000
 S8P  H8   C8  H7   108.08  3.000
 S8P  H8   C8  C9   112.68  3.000
 S8P  H7   C8  C9   110.79  3.000
 S8P  H8   C8  C7   113.33  3.000
 S8P  H7   C8  C7   110.73  3.000
 S8P  C9   C8  C7   101.17  3.000
 S8P  S    N   C3   109.32  3.000
 S8P  S    C1  C2   108.15  3.000
 S8P  C2   C1  C    129.06  3.000
 S8P  S    C1  C    122.78  3.000
 S8P  H12  C2  C3   124.95  3.000
 S8P  H12  C2  C1   124.45  3.000
 S8P  C3   C2  C1   110.60  3.000
 S8P  C2   C3  N    116.48  3.000
 S8P  C2   C3  C4   123.18  3.000
 S8P  N    C3  C4   120.34  3.000
 S8P  H14  C9  H13  107.98  3.000
 S8P  H14  C9  O1   108.86  3.000
 S8P  H13  C9  O1   110.62  3.000
 S8P  H14  C9  C8   113.50  3.000
 S8P  H13  C9  C8   110.52  3.000
 S8P  O1   C9  C8   105.34  3.000
 S8P  C9   O1  C6   110.09  3.000
 S8P  C1   S   N     95.45  3.000
 S8P  H11  C   H10  107.81  3.000
 S8P  H11  C   H9   108.15  3.000
 S8P  H10  C   H9   107.73  3.000
 S8P  H11  C   C1   110.38  3.000
 S8P  H10  C   C1   110.42  3.000
 S8P  H9   C   C1   112.19  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
 S8P  CONST_01  C1   C2  C3  N     0.00   0.0  0
 S8P  CONST_02  C2   C1  S   N     0.00   0.0  0
 S8P  CONST_03  C3   N   S   C1    0.00   0.0  0
 S8P  CONST_04  S    N   C3  C2    0.00   0.0  0
 S8P  CONST_05  S    C1  C2  C3    0.00   0.0  0
 S8P  CONST_06  S    N   C3  C4  180.00   0.0  0
 S8P  CONST_07  C1   C2  C3  C4  180.00   0.0  0
 S8P  CONST_08  C    C1  S   N   180.00   0.0  0
 S8P  CONST_09  C3   C2  C1  C   180.00   0.0  0
 S8P  CONST_10  H12  C2  C3  N   180.00   0.0  0
 S8P  CONST_11  C3   C4  N1  C5  180.00   0.0  0
 S8P  CONST_12  H1   N1  C4  C3    0.00   0.0  0
 S8P  CONST_13  O    C4  N1  C5    0.00   0.0  0
 S8P  Var_01    C8   C9  O1  C6   22.78  30.0  1
 S8P  Var_02    C9   C8  C7  C6   35.40  30.0  1
 S8P  Var_03    O1   C9  C8  C7  -36.28  30.0  1
 S8P  Var_04    N    C3  C4  N1    0.81  30.0  2
 S8P  Var_05    H9   C   C1  C2  160.75  30.0  2
 S8P  Var_06    C6   C5  N1  C4  179.75  30.0  2

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
 S8P  chir_01  C6  O1  C7  C5  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
 S8P  plan-1  C4   0.020
 S8P  plan-1  N    0.020
 S8P  plan-1  C1   0.020
 S8P  plan-1  C2   0.020
 S8P  plan-1  C3   0.020
 S8P  plan-1  S    0.020
 S8P  plan-1  H12  0.020
 S8P  plan-1  C    0.020
 S8P  plan-2  N1   0.020
 S8P  plan-2  C4   0.020
 S8P  plan-2  C5   0.020
 S8P  plan-2  O    0.020
 S8P  plan-2  C3   0.020
 S8P  plan-2  H1   0.020

