# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:05:34 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1coc(n1)c2ccc(Br)cc2
#
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
 P7V  P7V  2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide  ligand  23  16  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P7V
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
 P7V  C02  C   C     0   0.450   4.8299   0.1779   0.0470
 P7V  C05  C   CR5   0   0.013   3.4940  -0.4450   0.0131
 P7V  C06  C   CR15  0   0.015   3.2176  -1.7677  -0.0247
 P7V  C08  C   CR5   0   0.535   1.3897  -0.6412  -0.0031
 P7V  C09  C   CR6   0  -0.027  -0.0505  -0.4432  -0.0044
 P7V  C10  C   CR16  0  -0.273  -0.9374  -1.5170  -0.0577
 P7V  C11  C   CR16  0  -0.212  -2.3053  -1.2965  -0.0579
 P7V  C12  C   CR6   0  -0.113  -2.7845   0.0041  -0.0040
 P7V  C14  C   CR16  0  -0.209  -1.9162   1.0866   0.0495
 P7V  C15  C   CR16  0  -0.272  -0.5523   0.8568   0.0493
 P7V  N03  N   NH1   0  -0.374   4.7872   1.5207   0.0190
 P7V  N16  N   N     0  -0.452   2.3131   0.2580   0.0267
 P7V  O01  O   O     0  -0.463   5.8500  -0.4883   0.0702
 P7V  O04  O   OH1   0  -0.537   5.9270   2.2323   0.2269
 P7V  O07  O   O     0  -0.400   1.8776  -1.8922  -0.0357
 P7V  BR1  BR  BR    0  -0.027  -4.6437   0.3079  -0.0042
 P7V  H1   H   HCR5  0   0.318   3.8111  -2.6660  -0.0463
 P7V  H2   H   HCR6  0   0.274  -0.5782  -2.5363  -0.1012
 P7V  H3   H   HCR6  0   0.289  -2.9810  -2.1395  -0.1004
 P7V  H4   H   HCR6  0   0.288  -2.2881   2.1014   0.0920
 P7V  H5   H   HCR6  0   0.275   0.1265   1.6978   0.0912
 P7V  H6   H   HNH1  0   0.420   3.9245   2.0315   0.1515
 P7V  H7   H   HOH1  0   0.481   6.2492   2.4875  -0.6477

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
 P7V  O04  N03  single    1.360  0.020  1.360
 P7V  N03  C02  single    1.344  0.020  1.344
 P7V  O01  C02  double    1.219  0.020  1.219
 P7V  C02  C05  single    1.474  0.020  1.474
 P7V  C05  C06  aromatic  1.352  0.020  1.352
 P7V  C05  N16  aromatic  1.374  0.020  1.374
 P7V  C06  O07  aromatic  1.346  0.020  1.346
 P7V  N16  C08  aromatic  1.289  0.020  1.289
 P7V  O07  C08  aromatic  1.343  0.020  1.343
 P7V  C08  C09  single    1.454  0.020  1.454
 P7V  C09  C10  aromatic  1.394  0.020  1.394
 P7V  C09  C15  aromatic  1.395  0.020  1.395
 P7V  C10  C11  aromatic  1.386  0.020  1.386
 P7V  C15  C14  aromatic  1.383  0.020  1.383
 P7V  C11  C12  aromatic  1.387  0.020  1.387
 P7V  C14  C12  aromatic  1.389  0.020  1.389
 P7V  C12  BR1  single    1.884  0.020  1.884
 P7V  C06  H1   single    0.930  0.020  1.080
 P7V  C10  H2   single    0.930  0.020  1.080
 P7V  C11  H3   single    0.930  0.020  1.080
 P7V  C14  H4   single    0.930  0.020  1.080
 P7V  C15  H5   single    0.930  0.020  1.080
 P7V  N03  H6   single    0.860  0.020  1.020
 P7V  O04  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
 P7V  O01  C02  N03  124.98  3.000
 P7V  O01  C02  C05  121.87  3.000
 P7V  N03  C02  C05  113.13  3.000
 P7V  N16  C05  C06  108.97  3.000
 P7V  N16  C05  C02  124.21  3.000
 P7V  C06  C05  C02  126.82  3.000
 P7V  H1   C06  O07  118.13  3.000
 P7V  H1   C06  C05  134.75  3.000
 P7V  O07  C06  C05  107.12  3.000
 P7V  O07  C08  N16  112.96  3.000
 P7V  O07  C08  C09  119.12  3.000
 P7V  N16  C08  C09  127.92  3.000
 P7V  C15  C09  C10  119.39  3.000
 P7V  C15  C09  C08  118.91  3.000
 P7V  C10  C09  C08  121.70  3.000
 P7V  H2   C10  C11  118.55  3.000
 P7V  H2   C10  C09  121.08  3.000
 P7V  C11  C10  C09  120.37  3.000
 P7V  H3   C11  C12  121.11  3.000
 P7V  H3   C11  C10  119.53  3.000
 P7V  C12  C11  C10  119.36  3.000
 P7V  BR1  C12  C14  119.43  3.000
 P7V  BR1  C12  C11  119.48  3.000
 P7V  C14  C12  C11  121.09  3.000
 P7V  H4   C14  C15  119.66  3.000
 P7V  H4   C14  C12  121.19  3.000
 P7V  C15  C14  C12  119.14  3.000
 P7V  H5   C15  C14  119.32  3.000
 P7V  H5   C15  C09  120.03  3.000
 P7V  C14  C15  C09  120.65  3.000
 P7V  H6   N03  O04  115.52  3.000
 P7V  H6   N03  C02  121.95  3.000
 P7V  O04  N03  C02  119.55  3.000
 P7V  C08  N16  C05  104.97  3.000
 P7V  H7   O04  N03  106.22  3.000
 P7V  C08  O07  C06  105.98  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
 P7V  CONST_01  C08  O07  C06  C05    0.00   0.0  0
 P7V  CONST_02  O07  C08  N16  C05    0.00   0.0  0
 P7V  CONST_03  C09  C08  N16  C05  180.00   0.0  0
 P7V  CONST_04  C08  N16  C05  C06    0.00   0.0  0
 P7V  CONST_05  N16  C08  O07  C06    0.00   0.0  0
 P7V  CONST_06  C09  C08  O07  C06  180.00   0.0  0
 P7V  CONST_07  C11  C10  C09  C08  180.00   0.0  0
 P7V  CONST_08  C14  C15  C09  C08  180.00   0.0  0
 P7V  CONST_09  C12  C11  C10  C09    0.00   0.0  0
 P7V  CONST_10  C12  C14  C15  C09    0.00   0.0  0
 P7V  CONST_11  N16  C08  C09  C10  180.00   0.0  0
 P7V  CONST_12  O07  C08  C09  C10    0.00   0.0  0
 P7V  CONST_13  C14  C15  C09  C10    0.00   0.0  0
 P7V  CONST_14  C14  C12  C11  C10    0.00   0.0  0
 P7V  CONST_15  C15  C09  C10  C11    0.00   0.0  0
 P7V  CONST_16  C15  C14  C12  C11    0.00   0.0  0
 P7V  CONST_17  N16  C08  C09  C15    0.00   0.0  0
 P7V  CONST_18  O07  C08  C09  C15  180.00   0.0  0
 P7V  CONST_19  O07  C06  C05  N16    0.00   0.0  0
 P7V  CONST_20  O07  C06  C05  C02  180.00   0.0  0
 P7V  CONST_21  C08  N16  C05  C02  180.00   0.0  0
 P7V  CONST_22  BR1  C12  C11  C10  180.00   0.0  0
 P7V  CONST_23  BR1  C12  C14  C15  180.00   0.0  0
 P7V  CONST_24  H1   C06  O07  C08  180.00   0.0  0
 P7V  CONST_25  H2   C10  C09  C08    0.00   0.0  0
 P7V  CONST_26  H5   C15  C09  C08    0.00   0.0  0
 P7V  CONST_27  H3   C11  C10  C09  180.00   0.0  0
 P7V  CONST_28  H4   C14  C15  C09  180.00   0.0  0
 P7V  CONST_29  O04  N03  C02  C05  180.00   0.0  0
 P7V  CONST_30  H6   N03  C02  C05    0.00   0.0  0
 P7V  CONST_31  O04  N03  C02  O01    0.00   0.0  0
 P7V  Var_01    N03  C02  C05  C06  177.13  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
 P7V  plan-1  C02  0.020
 P7V  plan-1  C05  0.020
 P7V  plan-1  C06  0.020
 P7V  plan-1  C08  0.020
 P7V  plan-1  C09  0.020
 P7V  plan-1  N16  0.020
 P7V  plan-1  O07  0.020
 P7V  plan-1  H1   0.020
 P7V  plan-2  C08  0.020
 P7V  plan-2  C09  0.020
 P7V  plan-2  C10  0.020
 P7V  plan-2  C11  0.020
 P7V  plan-2  C12  0.020
 P7V  plan-2  C14  0.020
 P7V  plan-2  C15  0.020
 P7V  plan-2  BR1  0.020
 P7V  plan-2  H2   0.020
 P7V  plan-2  H3   0.020
 P7V  plan-2  H4   0.020
 P7V  plan-2  H5   0.020
 P7V  plan-3  C02  0.020
 P7V  plan-3  C05  0.020
 P7V  plan-3  N03  0.020
 P7V  plan-3  O01  0.020
 P7V  plan-3  O04  0.020
 P7V  plan-3  H6   0.020

