# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:13:11 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(on1)C(=O)Nc2ccncc2
#
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
 UOI  UOI  3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide  ligand  24  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UOI
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
 UOI  C01   C  CH3   0  -0.733   5.3757   0.2047  -0.1427
 UOI  C02   C  CR5   0   0.259   3.9038   0.0078  -0.1300
 UOI  C03   C  CR15  0  -0.452   2.8941   0.9917   0.0475
 UOI  C04   C  CR5   0   0.318   1.7471   0.2823  -0.0244
 UOI  C05   C  C     0   0.514   0.3421   0.7347   0.0849
 UOI  N06   N  NH1   0  -0.755  -0.5864  -0.2444  -0.0523
 UOI  C07   C  CR6   0   0.474  -1.9704  -0.1309   0.0050
 UOI  C08   C  CR16  0  -0.420  -2.7128  -1.3010  -0.1650
 UOI  C09   C  CR16  0  -0.060  -4.0911  -1.2354  -0.1157
 UOI  N10   N  N     0  -0.414  -4.7717  -0.1115   0.0874
 UOI  C11   C  CR16  0  -0.068  -4.0575   0.9947   0.2480
 UOI  C12   C  CR16  0  -0.373  -2.6722   1.0549   0.2183
 UOI  O13   O  O     0  -0.430   0.1079   1.9089   0.2836
 UOI  O14   O  O     0  -0.351   2.0257  -1.0081  -0.2255
 UOI  N15   N  N     0  -0.149   3.3729  -1.1718  -0.2910
 UOI  H01   H  HCH3  0   0.266   5.7163   0.5890   0.8184
 UOI  H01A  H  HCH3  0   0.263   5.8952  -0.7289  -0.3470
 UOI  H01B  H  HCH3  0   0.265   5.6555   0.9322  -0.9040
 UOI  H03   H  HCR5  0   0.294   3.0205   2.0500   0.1991
 UOI  HN06  H  HNH1  0   0.432  -0.2479  -1.1817  -0.2206
 UOI  H08   H  HCR6  0   0.288  -2.2241  -2.2518  -0.3365
 UOI  H09   H  HCR6  0   0.270  -4.6723  -2.1408  -0.2490
 UOI  H11   H  HCR6  0   0.268  -4.6150   1.9098   0.4150
 UOI  H12   H  HCR6  0   0.294  -2.1817   2.0025   0.3608

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
 UOI  C01  C02   single    1.485  0.020  1.485
 UOI  C02  C03   aromatic  1.421  0.020  1.421
 UOI  C02  N15   aromatic  1.304  0.020  1.304
 UOI  C03  C04   aromatic  1.351  0.020  1.351
 UOI  C04  C05   single    1.480  0.020  1.480
 UOI  C04  O14   aromatic  1.335  0.020  1.335
 UOI  C05  N06   single    1.356  0.020  1.356
 UOI  C05  O13   double    1.214  0.020  1.214
 UOI  N06  C07   single    1.390  0.020  1.390
 UOI  C07  C08   aromatic  1.396  0.020  1.396
 UOI  C07  C12   aromatic  1.394  0.020  1.394
 UOI  C08  C09   aromatic  1.381  0.020  1.381
 UOI  C09  N10   aromatic  1.329  0.020  1.329
 UOI  N10  C11   aromatic  1.326  0.020  1.326
 UOI  C11  C12   aromatic  1.387  0.020  1.387
 UOI  O14  N15   aromatic  1.359  0.020  1.359
 UOI  C01  H01   single    0.970  0.020  1.090
 UOI  C01  H01A  single    0.970  0.020  1.090
 UOI  C01  H01B  single    0.970  0.020  1.090
 UOI  C03  H03   single    0.930  0.020  1.080
 UOI  N06  HN06  single    0.860  0.020  1.020
 UOI  C08  H08   single    0.930  0.020  1.080
 UOI  C09  H09   single    0.930  0.020  1.080
 UOI  C11  H11   single    0.930  0.020  1.080
 UOI  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
 UOI  H01B  C01  H01A  108.62  3.000
 UOI  H01B  C01  H01   107.49  3.000
 UOI  H01A  C01  H01   108.60  3.000
 UOI  H01B  C01  C02   110.43  3.000
 UOI  H01A  C01  C02   111.17  3.000
 UOI  H01   C01  C02   110.42  3.000
 UOI  N15   C02  C03   110.65  3.000
 UOI  N15   C02  C01   121.50  3.000
 UOI  C03   C02  C01   127.85  3.000
 UOI  H03   C03  C04   128.58  3.000
 UOI  H03   C03  C02   127.94  3.000
 UOI  C04   C03  C02   103.48  3.000
 UOI  O14   C04  C05   120.30  3.000
 UOI  O14   C04  C03   109.78  3.000
 UOI  C05   C04  C03   129.92  3.000
 UOI  O13   C05  N06   125.65  3.000
 UOI  O13   C05  C04   119.41  3.000
 UOI  N06   C05  C04   114.94  3.000
 UOI  HN06  N06  C07   114.59  3.000
 UOI  HN06  N06  C05   117.20  3.000
 UOI  C07   N06  C05   128.21  3.000
 UOI  C12   C07  C08   117.63  3.000
 UOI  C12   C07  N06   125.24  3.000
 UOI  C08   C07  N06   117.13  3.000
 UOI  H08   C08  C09   119.87  3.000
 UOI  H08   C08  C07   121.01  3.000
 UOI  C09   C08  C07   119.12  3.000
 UOI  H09   C09  N10   116.76  3.000
 UOI  H09   C09  C08   119.41  3.000
 UOI  N10   C09  C08   123.83  3.000
 UOI  C11   N10  C09   116.60  3.000
 UOI  H11   C11  C12   118.69  3.000
 UOI  H11   C11  N10   116.46  3.000
 UOI  C12   C11  N10   124.85  3.000
 UOI  H12   C12  C11   119.38  3.000
 UOI  H12   C12  C07   122.64  3.000
 UOI  C11   C12  C07   117.98  3.000
 UOI  N15   O14  C04   109.30  3.000
 UOI  O14   N15  C02   106.79  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
 UOI  CONST_01  O14   C04  C03  C02    0.00   0.0  0
 UOI  CONST_02  C04   O14  N15  C02    0.00   0.0  0
 UOI  CONST_03  O14   N15  C02  C03    0.00   0.0  0
 UOI  CONST_04  N15   O14  C04  C03    0.00   0.0  0
 UOI  CONST_05  N15   C02  C03  C04    0.00   0.0  0
 UOI  CONST_06  N10   C09  C08  C07    0.00   0.0  0
 UOI  CONST_07  N10   C11  C12  C07    0.00   0.0  0
 UOI  CONST_08  C11   C12  C07  C08    0.00   0.0  0
 UOI  CONST_09  C11   N10  C09  C08    0.00   0.0  0
 UOI  CONST_10  C12   C07  C08  C09    0.00   0.0  0
 UOI  CONST_11  C12   C11  N10  C09    0.00   0.0  0
 UOI  CONST_12  C04   C03  C02  C01  180.00   0.0  0
 UOI  CONST_13  O14   N15  C02  C01  180.00   0.0  0
 UOI  CONST_14  C05   C04  C03  C02  180.00   0.0  0
 UOI  CONST_15  N15   O14  C04  C05  180.00   0.0  0
 UOI  CONST_16  C09   C08  C07  N06  180.00   0.0  0
 UOI  CONST_17  C11   C12  C07  N06  180.00   0.0  0
 UOI  CONST_18  H09   C09  C08  C07  180.00   0.0  0
 UOI  CONST_19  H11   C11  C12  C07  180.00   0.0  0
 UOI  CONST_20  H12   C12  C07  C08  180.00   0.0  0
 UOI  CONST_21  H08   C08  C09  N10  180.00   0.0  0
 UOI  CONST_22  H03   C03  C04  O14  180.00   0.0  0
 UOI  CONST_23  C07   N06  C05  C04  180.00   0.0  0
 UOI  CONST_24  C08   C07  N06  C05  180.00   0.0  0
 UOI  CONST_25  C12   C07  N06  C05    0.00   0.0  0
 UOI  CONST_26  HN06  N06  C07  C08    0.00   0.0  0
 UOI  CONST_27  O13   C05  N06  C07    0.00   0.0  0
 UOI  Var_01    N06   C05  C04  C03  179.14  30.0  2
 UOI  Var_02    H01   C01  C02  C03   62.10  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
 UOI  plan-1  C01   0.020
 UOI  plan-1  C02   0.020
 UOI  plan-1  C03   0.020
 UOI  plan-1  C04   0.020
 UOI  plan-1  C05   0.020
 UOI  plan-1  O14   0.020
 UOI  plan-1  N15   0.020
 UOI  plan-1  H03   0.020
 UOI  plan-2  N06   0.020
 UOI  plan-2  C07   0.020
 UOI  plan-2  C08   0.020
 UOI  plan-2  C09   0.020
 UOI  plan-2  N10   0.020
 UOI  plan-2  C11   0.020
 UOI  plan-2  C12   0.020
 UOI  plan-2  H08   0.020
 UOI  plan-2  H09   0.020
 UOI  plan-2  H11   0.020
 UOI  plan-2  H12   0.020
 UOI  plan-3  C04   0.020
 UOI  plan-3  C05   0.020
 UOI  plan-3  N06   0.020
 UOI  plan-3  C07   0.020
 UOI  plan-3  O13   0.020
 UOI  plan-3  HN06  0.020

