# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 07:03:50 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-methoxy-1,3-benzoxazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2oc(nc2c1)C(O)=O
#
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
 UKE  UKE  '5-methoxy-1,3-benzoxazole-2-carboxylic acid'  ligand  20  14  .  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_UKE
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
 UKE  C10  C  CR5    0   0.312  18.3127  6.8121  67.0642
 UKE  C01  C  CH3    0  -0.436  24.0294  4.7723  65.4453
 UKE  C03  C  CR6    0   0.377  22.4550  5.2356  67.1555
 UKE  C04  C  CR16   0  -0.467  21.5008  5.6610  66.2401
 UKE  C05  C  CR56   0   0.167  20.2778  6.0869  66.7552
 UKE  C06  C  CR56   0   0.312  20.0346  6.0822  68.1198
 UKE  C07  C  CR16   0  -0.323  20.9710  5.6616  69.0473
 UKE  C08  C  CR16   0  -0.347  22.1854  5.2385  68.5396
 UKE  C12  C  C      0   0.340  16.8975  7.3661  66.9315
 UKE  N11  N  N      0  -0.434  19.1507  6.5601  66.1166
 UKE  O02  O  O2     0  -0.470  23.6837  4.7973  66.8136
 UKE  O09  O  O      0  -0.434  18.7769  6.5463  68.3077
 UKE  O13  O  OC    -1  -0.567  16.2882  7.5218  67.9981
 UKE  O14  O  O      0  -0.565  16.5410  7.5923  65.7684
 UKE  H1   H  HCH3   0   0.259  25.0463  4.3914  65.3888
 UKE  H2   H  HCH3   0   0.227  23.3745  4.1123  64.8698
 UKE  H3   H  HCH3   0   0.226  24.0027  5.7697  64.9975
 UKE  H4   H  HCR6   0   0.281  21.6731  5.6718  65.1727
 UKE  H5   H  HCR6   0   0.274  20.7791  5.6591  70.1118
 UKE  H6   H  HCR6   0   0.268  22.9587  4.8989  69.2168

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
 UKE  C01  O02  single    1.412  0.020  1.412
 UKE  O14  C12  deloc     1.237  0.020  1.237
 UKE  N11  C05  aromatic  1.379  0.020  1.379
 UKE  N11  C10  aromatic  1.290  0.020  1.290
 UKE  C04  C05  aromatic  1.394  0.020  1.394
 UKE  C04  C03  aromatic  1.389  0.020  1.389
 UKE  C05  C06  aromatic  1.386  0.020  1.386
 UKE  O02  C03  single    1.349  0.020  1.349
 UKE  C12  C10  single    1.526  0.020  1.526
 UKE  C12  O13  deloc     1.238  0.020  1.238
 UKE  C10  O09  aromatic  1.354  0.020  1.354
 UKE  C03  C08  aromatic  1.410  0.020  1.410
 UKE  C06  O09  aromatic  1.354  0.020  1.354
 UKE  C06  C07  aromatic  1.383  0.020  1.383
 UKE  C08  C07  aromatic  1.383  0.020  1.383
 UKE  C01  H1   single    0.970  0.020  1.090
 UKE  C01  H2   single    0.970  0.020  1.090
 UKE  C01  H3   single    0.970  0.020  1.090
 UKE  C04  H4   single    0.930  0.020  1.080
 UKE  C07  H5   single    0.930  0.020  1.080
 UKE  C08  H6   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
 UKE  O09  C10  N11  114.44  3.000
 UKE  O09  C10  C12  117.99  3.000
 UKE  N11  C10  C12  127.57  3.000
 UKE  H3   C01  H2   108.68  3.000
 UKE  H3   C01  H1   108.73  3.000
 UKE  H2   C01  H1   108.75  3.000
 UKE  H3   C01  O02  112.01  3.000
 UKE  H2   C01  O02  111.97  3.000
 UKE  H1   C01  O02  106.60  3.000
 UKE  O02  C03  C08  115.07  3.000
 UKE  C08  C03  C04  120.99  3.000
 UKE  O02  C03  C04  123.94  3.000
 UKE  H4   C04  C05  120.11  3.000
 UKE  H4   C04  C03  122.97  3.000
 UKE  C05  C04  C03  116.93  3.000
 UKE  N11  C05  C06  108.28  3.000
 UKE  C06  C05  C04  121.11  3.000
 UKE  N11  C05  C04  130.60  3.000
 UKE  O09  C06  C07  129.79  3.000
 UKE  C07  C06  C05  122.84  3.000
 UKE  O09  C06  C05  107.37  3.000
 UKE  H5   C07  C08  121.10  3.000
 UKE  H5   C07  C06  122.71  3.000
 UKE  C08  C07  C06  116.19  3.000
 UKE  H6   C08  C07  119.59  3.000
 UKE  H6   C08  C03  118.48  3.000
 UKE  C07  C08  C03  121.94  3.000
 UKE  O14  C12  O13  130.17  3.000
 UKE  O13  C12  C10  115.29  3.000
 UKE  O14  C12  C10  114.54  3.000
 UKE  C05  N11  C10  104.94  3.000
 UKE  C03  O02  C01  118.34  3.000
 UKE  C06  O09  C10  104.97  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
 UKE  CONST_01  C04  C05  N11  C10   180.00   0.0  0
 UKE  CONST_02  C06  C05  N11  C10     0.00   0.0  0
 UKE  CONST_03  C05  C06  O09  C10     0.00   0.0  0
 UKE  CONST_04  C07  C06  O09  C10   180.00   0.0  0
 UKE  CONST_05  N11  C05  C04  C03   180.00   0.0  0
 UKE  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 UKE  CONST_07  C06  C07  C08  C03     0.00   0.0  0
 UKE  CONST_08  O09  C06  C05  C04   180.00   0.0  0
 UKE  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 UKE  CONST_10  C07  C08  C03  C04     0.00   0.0  0
 UKE  CONST_11  O09  C10  N11  C05     0.00   0.0  0
 UKE  CONST_12  C08  C03  C04  C05     0.00   0.0  0
 UKE  CONST_13  C08  C07  C06  C05     0.00   0.0  0
 UKE  CONST_14  N11  C10  O09  C06     0.00   0.0  0
 UKE  CONST_15  N11  C05  C06  C07   180.00   0.0  0
 UKE  CONST_16  O09  C06  C07  C08   180.00   0.0  0
 UKE  CONST_17  O09  C06  C05  N11     0.00   0.0  0
 UKE  CONST_18  C12  C10  N11  C05   180.00   0.0  0
 UKE  CONST_19  O02  C03  C04  C05   180.00   0.0  0
 UKE  CONST_20  C12  C10  O09  C06   180.00   0.0  0
 UKE  CONST_21  O02  C03  C08  C07   180.00   0.0  0
 UKE  CONST_22  H5   C07  C08  C03   180.00   0.0  0
 UKE  CONST_23  H6   C08  C03  C04   180.00   0.0  0
 UKE  CONST_24  H4   C04  C05  C06   180.00   0.0  0
 UKE  Var_01    C04  C03  O02  C01     0.29  30.0  2
 UKE  Var_02    O14  C12  C10  N11    -0.14  30.0  2
 UKE  Var_03    H1   C01  O02  C03  -179.97  30.0  3

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
 UKE  plan-1  C10  0.020
 UKE  plan-1  C03  0.020
 UKE  plan-1  C04  0.020
 UKE  plan-1  C05  0.020
 UKE  plan-1  C06  0.020
 UKE  plan-1  C07  0.020
 UKE  plan-1  C08  0.020
 UKE  plan-1  C12  0.020
 UKE  plan-1  N11  0.020
 UKE  plan-1  O02  0.020
 UKE  plan-1  O09  0.020
 UKE  plan-1  H4   0.020
 UKE  plan-1  H5   0.020
 UKE  plan-1  H6   0.020
 UKE  plan-2  C10  0.020
 UKE  plan-2  C12  0.020
 UKE  plan-2  O13  0.020
 UKE  plan-2  O14  0.020

