# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:16:21 2021
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-methyl-1,3-benzoxazol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc2cc(O)ccc2n1
#
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
 S9P  S9P  2-methyl-1,3-benzoxazol-6-ol  ligand  18  11  .  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_S9P
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
 S9P  C4  C  CR16  0  -0.394   -8.9731  79.8596  144.2053
 S9P  C5  C  CR6   0   0.358   -8.8081  81.1094  143.5863
 S9P  C6  C  CR16  0  -0.434   -9.8177  82.0690  143.6147
 S9P  C7  C  CR56  0   0.350  -10.9659  81.7006  144.2838
 S9P  N   N  N     0  -0.444  -12.4224  80.4621  145.4702
 S9P  O   O  O     0  -0.443  -12.0961  82.4220  144.4710
 S9P  C1  C  CR5   0   0.467  -12.9187  81.6119  145.1893
 S9P  C2  C  CR56  0   0.124  -11.1579  80.4727  144.9043
 S9P  C3  C  CR16  0  -0.308  -10.1432  79.5268  144.8683
 S9P  O1  O  OH1   0  -0.634   -7.6698  81.4331  142.9393
 S9P  H1  H  HCR6  0   0.276   -8.1656  79.1383  144.1624
 S9P  H2  H  HCR6  0   0.283   -9.6968  83.0337  143.1393
 S9P  H3  H  HCH3  0   0.269  -14.3807  83.1666  145.2215
 S9P  H4  H  HCH3  0   0.277  -15.0365  81.5327  145.0827
 S9P  H5  H  HCH3  0   0.276  -14.4041  82.0929  146.6248
 S9P  H6  H  HCR6  0   0.269  -10.2532  78.5593  145.3403
 S9P  H7  H  HOH1  0   0.475   -7.0414  80.7034  142.9790
 S9P  C   C  CH3   0  -0.766  -14.2567  82.1369  145.5465

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
 S9P  O1  C5  single    1.349  0.020  1.349
 S9P  C5  C6  aromatic  1.393  0.020  1.393
 S9P  C5  C4  aromatic  1.404  0.020  1.404
 S9P  C6  C7  aromatic  1.379  0.020  1.379
 S9P  C4  C3  aromatic  1.385  0.020  1.385
 S9P  C7  O   aromatic  1.354  0.020  1.354
 S9P  C7  C2  aromatic  1.389  0.020  1.389
 S9P  O   C1  aromatic  1.360  0.020  1.360
 S9P  C3  C2  aromatic  1.388  0.020  1.388
 S9P  C2  N   aromatic  1.385  0.020  1.385
 S9P  C1  N   aromatic  1.283  0.020  1.283
 S9P  C1  C   single    1.481  0.020  1.481
 S9P  C4  H1  single    0.930  0.020  1.080
 S9P  C6  H2  single    0.930  0.020  1.080
 S9P  C   H3  single    0.970  0.020  1.090
 S9P  C   H4  single    0.970  0.020  1.090
 S9P  C   H5  single    0.970  0.020  1.090
 S9P  C3  H6  single    0.930  0.020  1.080
 S9P  O1  H7  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
 S9P  H1  C4  C3  119.24  3.000
 S9P  H1  C4  C5  119.16  3.000
 S9P  C3  C4  C5  121.60  3.000
 S9P  O1  C5  C6  117.14  3.000
 S9P  C6  C5  C4  121.25  3.000
 S9P  O1  C5  C4  121.61  3.000
 S9P  H2  C6  C7  122.98  3.000
 S9P  H2  C6  C5  121.60  3.000
 S9P  C7  C6  C5  115.42  3.000
 S9P  C2  C7  O   107.10  3.000
 S9P  C2  C7  C6  124.61  3.000
 S9P  O   C7  C6  128.30  3.000
 S9P  C2  N   C1  104.87  3.000
 S9P  C1  O   C7  105.10  3.000
 S9P  O   C1  C   117.57  3.000
 S9P  C   C1  N   127.88  3.000
 S9P  O   C1  N   114.55  3.000
 S9P  C3  C2  N   132.28  3.000
 S9P  N   C2  C7  108.38  3.000
 S9P  C3  C2  C7  119.34  3.000
 S9P  H6  C3  C2  121.59  3.000
 S9P  H6  C3  C4  120.62  3.000
 S9P  C2  C3  C4  117.79  3.000
 S9P  H7  O1  C5  110.42  3.000
 S9P  H5  C   H4  107.58  3.000
 S9P  H5  C   H3  108.59  3.000
 S9P  H4  C   H3  108.44  3.000
 S9P  H5  C   C1  110.29  3.000
 S9P  H4  C   C1  110.32  3.000
 S9P  H3  C   C1  111.52  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
 S9P  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 S9P  CONST_02  C7  C2  C3  C4    0.00   0.0  0
 S9P  CONST_03  N   C2  C3  C4  180.00   0.0  0
 S9P  CONST_04  O   C7  C6  C5  180.00   0.0  0
 S9P  CONST_05  C2  C7  C6  C5    0.00   0.0  0
 S9P  CONST_06  C2  C3  C4  C5    0.00   0.0  0
 S9P  CONST_07  C3  C4  C5  C6    0.00   0.0  0
 S9P  CONST_08  C1  O   C7  C6  180.00   0.0  0
 S9P  CONST_09  C3  C2  C7  C6    0.00   0.0  0
 S9P  CONST_10  N   C2  C7  C6  180.00   0.0  0
 S9P  CONST_11  N   C1  O   C7    0.00   0.0  0
 S9P  CONST_12  C1  N   C2  C7    0.00   0.0  0
 S9P  CONST_13  O   C7  C2  N     0.00   0.0  0
 S9P  CONST_14  C3  C2  C7  O   180.00   0.0  0
 S9P  CONST_15  C2  N   C1  O     0.00   0.0  0
 S9P  CONST_16  C2  C7  O   C1    0.00   0.0  0
 S9P  CONST_17  C3  C2  N   C1  180.00   0.0  0
 S9P  CONST_18  O1  C5  C6  C7  180.00   0.0  0
 S9P  CONST_19  C   C1  O   C7  180.00   0.0  0
 S9P  CONST_20  C2  N   C1  C   180.00   0.0  0
 S9P  CONST_21  O1  C5  C4  C3  180.00   0.0  0
 S9P  CONST_22  H2  C6  C5  C4  180.00   0.0  0
 S9P  CONST_23  H6  C3  C4  C5  180.00   0.0  0
 S9P  CONST_24  H1  C4  C5  C6  180.00   0.0  0
 S9P  Var_01    H3  C   C1  N   176.78  30.0  2

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
 S9P  plan-1  C4  0.020
 S9P  plan-1  C5  0.020
 S9P  plan-1  C6  0.020
 S9P  plan-1  C7  0.020
 S9P  plan-1  N   0.020
 S9P  plan-1  O   0.020
 S9P  plan-1  C1  0.020
 S9P  plan-1  C2  0.020
 S9P  plan-1  C3  0.020
 S9P  plan-1  O1  0.020
 S9P  plan-1  H1  0.020
 S9P  plan-1  H2  0.020
 S9P  plan-1  H6  0.020
 S9P  plan-1  C   0.020

