# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:59:15 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: [5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cc(on1)c2sccc2
#
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
 3MQ  3MQ  '[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanol'  ligand  19  12  .  2022-07-22  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_3MQ
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
 3MQ  C10   C  CR15  0  -0.454  -3.6119   0.5616   0.2229
 3MQ  C01   C  CR5   0   0.498   0.1446  -0.3574   0.0296
 3MQ  C02   C  CR15  0  -0.520   1.1489   0.5505   0.1433
 3MQ  C03   C  CR5   0   0.239   2.3199  -0.2398   0.0439
 3MQ  N04   N  N     0  -0.171   2.0294  -1.4964  -0.1258
 3MQ  O05   O  O     0  -0.349   0.6688  -1.5779  -0.1265
 3MQ  C06   C  CH2   0  -0.230   3.7367   0.2160   0.1332
 3MQ  O07   O  OH1   0  -0.664   3.8745   1.3601  -0.6723
 3MQ  C08   C  CR5   0  -0.302  -1.2919  -0.2516   0.0461
 3MQ  S09   S  S2    0   0.248  -2.0579   1.2525   0.3947
 3MQ  C11   C  CR15  0  -0.170  -3.5473  -0.7639  -0.0863
 3MQ  C12   C  CR15  0  -0.199  -2.2158  -1.2355  -0.1877
 3MQ  H10   H  HCR5  0   0.307  -4.4911   1.1714   0.3622
 3MQ  H02   H  HCR5  0   0.287   1.0766   1.6164   0.2772
 3MQ  H06   H  HCH2  0   0.233   3.9633   0.4299   1.1846
 3MQ  H06A  H  HCH2  0   0.230   4.3961  -0.6031  -0.1764
 3MQ  HO07  H  HOH1  0   0.465   4.7511   1.7255  -0.5210
 3MQ  H11   H  HCR5  0   0.276  -4.4196  -1.3821  -0.2387
 3MQ  H12   H  HCR5  0   0.277  -1.9574  -2.2566  -0.4284

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
 3MQ  C10  C11   aromatic  1.363  0.020  1.363
 3MQ  C10  S09   aromatic  1.709  0.020  1.709
 3MQ  C10  H10   single    0.930  0.020  1.080
 3MQ  C08  C01   single    1.440  0.020  1.440
 3MQ  C01  O05   aromatic  1.337  0.020  1.337
 3MQ  C01  C02   aromatic  1.359  0.020  1.359
 3MQ  C02  C03   aromatic  1.416  0.020  1.416
 3MQ  C02  H02   single    0.930  0.020  1.080
 3MQ  N04  C03   aromatic  1.301  0.020  1.301
 3MQ  C03  C06   single    1.491  0.020  1.491
 3MQ  O05  N04   aromatic  1.363  0.020  1.363
 3MQ  C06  O07   single    1.406  0.020  1.406
 3MQ  C06  H06   single    0.970  0.020  1.090
 3MQ  C06  H06A  single    0.970  0.020  1.090
 3MQ  O07  HO07  single    0.850  0.020  0.980
 3MQ  S09  C08   aromatic  1.724  0.020  1.724
 3MQ  C12  C08   aromatic  1.370  0.020  1.370
 3MQ  C11  C12   aromatic  1.416  0.020  1.416
 3MQ  C11  H11   single    0.930  0.020  1.080
 3MQ  C12  H12   single    0.930  0.020  1.080

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
 3MQ  H10   C10  C11  128.15  3.000
 3MQ  H10   C10  S09  119.95  3.000
 3MQ  C11   C10  S09  111.90  3.000
 3MQ  C08   C01  O05  117.34  3.000
 3MQ  O05   C01  C02  109.26  3.000
 3MQ  C08   C01  C02  133.40  3.000
 3MQ  H02   C02  C03  128.08  3.000
 3MQ  H02   C02  C01  128.48  3.000
 3MQ  C03   C02  C01  103.44  3.000
 3MQ  C06   C03  N04  121.02  3.000
 3MQ  C06   C03  C02  127.65  3.000
 3MQ  N04   C03  C02  111.32  3.000
 3MQ  O05   N04  C03  106.30  3.000
 3MQ  N04   O05  C01  109.67  3.000
 3MQ  H06A  C06  H06  106.99  3.000
 3MQ  H06A  C06  O07  112.79  3.000
 3MQ  H06   C06  O07  111.74  3.000
 3MQ  H06A  C06  C03  109.04  3.000
 3MQ  H06   C06  C03  108.26  3.000
 3MQ  O07   C06  C03  107.91  3.000
 3MQ  HO07  O07  C06  107.96  3.000
 3MQ  C12   C08  S09  111.20  3.000
 3MQ  C12   C08  C01  128.17  3.000
 3MQ  S09   C08  C01  120.64  3.000
 3MQ  C08   S09  C10   91.77  3.000
 3MQ  H11   C11  C12  123.97  3.000
 3MQ  H11   C11  C10  123.40  3.000
 3MQ  C12   C11  C10  112.63  3.000
 3MQ  H12   C12  C11  123.75  3.000
 3MQ  H12   C12  C08  123.75  3.000
 3MQ  C11   C12  C08  112.51  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
 3MQ  CONST_01  C08  C12  C11  C10    0.00   0.0  0
 3MQ  CONST_02  C01  C08  S09  C10  180.00   0.0  0
 3MQ  CONST_03  C12  C08  S09  C10    0.00   0.0  0
 3MQ  CONST_04  C11  C12  C08  C01  180.00   0.0  0
 3MQ  CONST_05  C03  N04  O05  C01    0.00   0.0  0
 3MQ  CONST_06  N04  C03  C02  C01    0.00   0.0  0
 3MQ  CONST_07  S09  C08  C01  C02    0.00   0.0  0
 3MQ  CONST_08  C12  C08  C01  C02  180.00   0.0  0
 3MQ  CONST_09  N04  O05  C01  C02    0.00   0.0  0
 3MQ  CONST_10  O05  N04  C03  C02    0.00   0.0  0
 3MQ  CONST_11  C08  C01  C02  C03  180.00   0.0  0
 3MQ  CONST_12  O05  C01  C02  C03    0.00   0.0  0
 3MQ  CONST_13  C08  C01  O05  N04  180.00   0.0  0
 3MQ  CONST_14  S09  C08  C01  O05  180.00   0.0  0
 3MQ  CONST_15  C12  C08  C01  O05    0.00   0.0  0
 3MQ  CONST_16  C11  C10  S09  C08    0.00   0.0  0
 3MQ  CONST_17  C12  C11  C10  S09    0.00   0.0  0
 3MQ  CONST_18  C11  C12  C08  S09    0.00   0.0  0
 3MQ  CONST_19  C06  C03  C02  C01  180.00   0.0  0
 3MQ  CONST_20  C06  C03  N04  O05  180.00   0.0  0
 3MQ  CONST_21  H12  C12  C11  C10  180.00   0.0  0
 3MQ  CONST_22  H02  C02  C03  N04  180.00   0.0  0
 3MQ  CONST_23  H10  C10  S09  C08  180.00   0.0  0
 3MQ  CONST_24  H11  C11  C12  C08  180.00   0.0  0
 3MQ  Var_01    O07  C06  C03  C02  -46.27  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
 3MQ  plan-1  C10  0.020
 3MQ  plan-1  C01  0.020
 3MQ  plan-1  C08  0.020
 3MQ  plan-1  S09  0.020
 3MQ  plan-1  C11  0.020
 3MQ  plan-1  C12  0.020
 3MQ  plan-1  H10  0.020
 3MQ  plan-1  H11  0.020
 3MQ  plan-1  H12  0.020
 3MQ  plan-2  C01  0.020
 3MQ  plan-2  C02  0.020
 3MQ  plan-2  C03  0.020
 3MQ  plan-2  N04  0.020
 3MQ  plan-2  O05  0.020
 3MQ  plan-2  C06  0.020
 3MQ  plan-2  C08  0.020
 3MQ  plan-2  H02  0.020

