# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 23:39:36 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: (4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(C)c3
#
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
 U5T  U5T  "(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one"
  ligand  36  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U5T
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
 U5T  C13  C  CR5   0  -0.136   -8.7950  2.6914  5.1895
 U5T  C17  C  CR15  0   0.091   -9.5651  1.6604  4.6549
 U5T  C02  C  CR6   0   0.070   -0.3826  5.4864  5.4841
 U5T  C03  C  CR16  0  -0.279   -0.8931  4.3644  4.8340
 U5T  C04  C  CR16  0  -0.281   -2.2423  4.0651  4.8590
 U5T  C05  C  CR6   0  -0.038   -3.1200  4.8987  5.5496
 U5T  C06  C  CR16  0  -0.327   -2.6179  6.0277  6.1981
 U5T  C07  C  CR6   0   0.094   -1.2640  6.3328  6.1731
 U5T  C08  C  CH3   0  -0.736   -0.7534  7.5531  6.8793
 U5T  C09  C  CR5   0   0.551   -4.5330  4.5715  5.5888
 U5T  C11  C  CR5   0   0.086   -6.4659  3.6884  5.3763
 U5T  C12  C  C1    0  -0.373   -7.3895  2.7897  4.9618
 U5T  C14  C  CR15  0  -0.108   -9.7431  3.4614  5.9131
 U5T  C18  C  CH3   0  -0.508  -11.9784  1.0516  4.7505
 U5T  C19  C  CR5   0   0.532   -6.6179  4.8858  6.2051
 U5T  N10  N  N     0  -0.449   -5.1197  3.5805  5.0386
 U5T  N15  N  N     0  -0.255  -10.9455  2.9458  5.8182
 U5T  N16  N  NR5   0  -0.273  -10.8178  1.8558  5.0523
 U5T  O20  O  O     0  -0.390   -7.5469  5.4194  6.7421
 U5T  O21  O  O     0  -0.473   -5.3520  5.3981  6.2997
 U5T  H1   H  HCR5  0   0.310   -9.2819  0.8279  4.0296
 U5T  H2   H  HCH3  0   0.250    1.2865  6.7506  4.9873
 U5T  H3   H  HCH3  0   0.249    1.5048  5.8234  6.4569
 U5T  H4   H  HCH3  0   0.254    1.6310  5.0244  4.8897
 U5T  H5   H  HCR6  0   0.255   -0.2166  3.7103  4.2978
 U5T  H6   H  HCR6  0   0.256   -2.6134  3.1861  4.3487
 U5T  H7   H  HCR6  0   0.254   -3.2858  6.6876  6.7372
 U5T  H8   H  HCH3  0   0.247   -0.2435  8.2294  6.1903
 U5T  H9   H  HCH3  0   0.253   -1.5640  8.1072  7.3498
 U5T  H10  H  HCH3  0   0.247   -0.0317  7.2929  7.6563
 U5T  H12  H  H     0   0.284   -6.9821  1.9946  4.3446
 U5T  H14  H  HCR5  0   0.277   -9.5820  4.3580  6.4861
 U5T  H15  H  HCH3  0   0.267  -12.7234  1.6518  4.2328
 U5T  H16  H  HCH3  0   0.265  -11.6796  0.2256  4.1118
 U5T  H17  H  HCH3  0   0.267  -12.4090  0.6565  5.6681
 U5T  C01  C  CH3   0  -0.734    1.0854  5.7819  5.4497

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
 U5T  C18  N16  single    1.444  0.020  1.444
 U5T  C17  N16  aromatic  1.329  0.020  1.329
 U5T  C17  C13  aromatic  1.394  0.020  1.394
 U5T  N16  N15  aromatic  1.338  0.020  1.338
 U5T  C03  C04  aromatic  1.382  0.020  1.382
 U5T  C03  C02  aromatic  1.394  0.020  1.394
 U5T  C04  C05  aromatic  1.394  0.020  1.394
 U5T  C12  C13  single    1.427  0.020  1.427
 U5T  C12  C11  double    1.354  0.020  1.354
 U5T  N10  C11  single    1.392  0.020  1.392
 U5T  N10  C09  double    1.276  0.020  1.276
 U5T  C01  C02  single    1.498  0.020  1.498
 U5T  C13  C14  aromatic  1.420  0.020  1.420
 U5T  C02  C07  aromatic  1.403  0.020  1.403
 U5T  C11  C19  single    1.464  0.020  1.464
 U5T  C05  C09  single    1.451  0.020  1.451
 U5T  C05  C06  aromatic  1.395  0.020  1.395
 U5T  C09  O21  single    1.364  0.020  1.364
 U5T  N15  C14  aromatic  1.312  0.020  1.312
 U5T  C07  C06  aromatic  1.388  0.020  1.388
 U5T  C07  C08  single    1.500  0.020  1.500
 U5T  C19  O21  single    1.369  0.020  1.369
 U5T  C19  O20  double    1.198  0.020  1.198
 U5T  C17  H1   single    0.930  0.020  1.080
 U5T  C01  H2   single    0.970  0.020  1.090
 U5T  C01  H3   single    0.970  0.020  1.090
 U5T  C01  H4   single    0.970  0.020  1.090
 U5T  C03  H5   single    0.930  0.020  1.080
 U5T  C04  H6   single    0.930  0.020  1.080
 U5T  C06  H7   single    0.930  0.020  1.080
 U5T  C08  H8   single    0.970  0.020  1.090
 U5T  C08  H9   single    0.970  0.020  1.090
 U5T  C08  H10  single    0.970  0.020  1.090
 U5T  C12  H12  single    0.930  0.020  1.080
 U5T  C14  H14  single    0.930  0.020  1.080
 U5T  C18  H15  single    0.970  0.020  1.090
 U5T  C18  H16  single    0.970  0.020  1.090
 U5T  C18  H17  single    0.970  0.020  1.090

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
 U5T  C14  C13  C12  134.56  3.000
 U5T  C14  C13  C17  103.17  3.000
 U5T  C12  C13  C17  122.27  3.000
 U5T  H1   C17  N16  122.29  3.000
 U5T  H1   C17  C13  130.40  3.000
 U5T  N16  C17  C13  107.31  3.000
 U5T  C07  C02  C03  118.99  3.000
 U5T  C07  C02  C01  120.54  3.000
 U5T  C03  C02  C01  120.47  3.000
 U5T  H5   C03  C04  119.20  3.000
 U5T  H5   C03  C02  119.23  3.000
 U5T  C04  C03  C02  121.57  3.000
 U5T  H6   C04  C05  120.24  3.000
 U5T  H6   C04  C03  120.14  3.000
 U5T  C05  C04  C03  119.61  3.000
 U5T  C09  C05  C06  121.35  3.000
 U5T  C06  C05  C04  119.19  3.000
 U5T  C09  C05  C04  119.46  3.000
 U5T  H7   C06  C07  118.47  3.000
 U5T  H7   C06  C05  120.17  3.000
 U5T  C07  C06  C05  121.36  3.000
 U5T  C08  C07  C06  120.16  3.000
 U5T  C08  C07  C02  120.56  3.000
 U5T  C06  C07  C02  119.28  3.000
 U5T  H10  C08  H9   107.81  3.000
 U5T  H10  C08  H8   106.74  3.000
 U5T  H9   C08  H8   107.77  3.000
 U5T  H10  C08  C07  111.48  3.000
 U5T  H9   C08  C07  111.36  3.000
 U5T  H8   C08  C07  111.47  3.000
 U5T  O21  C09  N10  114.79  3.000
 U5T  O21  C09  C05  117.54  3.000
 U5T  N10  C09  C05  127.66  3.000
 U5T  N10  C11  C19  107.53  3.000
 U5T  C19  C11  C12  130.20  3.000
 U5T  N10  C11  C12  122.28  3.000
 U5T  H12  C12  C11  113.84  3.000
 U5T  H12  C12  C13  114.19  3.000
 U5T  C11  C12  C13  131.97  3.000
 U5T  H14  C14  N15  120.22  3.000
 U5T  H14  C14  C13  128.55  3.000
 U5T  N15  C14  C13  111.23  3.000
 U5T  H17  C18  H16  109.19  3.000
 U5T  H17  C18  H15  109.32  3.000
 U5T  H16  C18  H15  109.16  3.000
 U5T  H17  C18  N16  110.13  3.000
 U5T  H16  C18  N16  108.99  3.000
 U5T  H15  C18  N16  110.04  3.000
 U5T  O21  C19  O20  121.28  3.000
 U5T  O20  C19  C11  134.29  3.000
 U5T  O21  C19  C11  104.43  3.000
 U5T  C11  N10  C09  106.24  3.000
 U5T  N16  N15  C14  105.91  3.000
 U5T  N15  N16  C18  119.78  3.000
 U5T  N15  N16  C17  112.39  3.000
 U5T  C18  N16  C17  127.84  3.000
 U5T  C19  O21  C09  107.01  3.000
 U5T  H4   C01  H3   107.97  3.000
 U5T  H4   C01  H2   107.89  3.000
 U5T  H3   C01  H2   106.62  3.000
 U5T  H4   C01  C02  111.46  3.000
 U5T  H3   C01  C02  111.27  3.000
 U5T  H2   C01  C02  111.42  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
 U5T  CONST_01  N15  N16  C17  C13     0.00   0.0  0
 U5T  CONST_02  N16  N15  C14  C13     0.00   0.0  0
 U5T  CONST_03  C14  N15  N16  C17     0.00   0.0  0
 U5T  CONST_04  N15  C14  C13  C17     0.00   0.0  0
 U5T  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 U5T  CONST_06  C05  C06  C07  C02     0.00   0.0  0
 U5T  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 U5T  CONST_08  C06  C07  C02  C03     0.00   0.0  0
 U5T  CONST_09  C07  C02  C03  C04     0.00   0.0  0
 U5T  CONST_10  C07  C06  C05  C04     0.00   0.0  0
 U5T  CONST_11  N16  C17  C13  C14     0.00   0.0  0
 U5T  CONST_12  C09  C05  C04  C03   180.00   0.0  0
 U5T  CONST_13  C09  C05  C06  C07   180.00   0.0  0
 U5T  CONST_14  C18  N16  C17  C13   180.00   0.0  0
 U5T  CONST_15  C04  C03  C02  C01   180.00   0.0  0
 U5T  CONST_16  C06  C07  C02  C01   180.00   0.0  0
 U5T  CONST_17  C08  C07  C02  C03   180.00   0.0  0
 U5T  CONST_18  C08  C07  C06  C05   180.00   0.0  0
 U5T  CONST_19  N16  C17  C13  C12   180.00   0.0  0
 U5T  CONST_20  N15  C14  C13  C12   180.00   0.0  0
 U5T  CONST_21  C18  N16  N15  C14   180.00   0.0  0
 U5T  CONST_22  H14  C14  C13  C17   180.00   0.0  0
 U5T  CONST_23  H6   C04  C03  C02   180.00   0.0  0
 U5T  CONST_24  H7   C06  C07  C02   180.00   0.0  0
 U5T  CONST_25  H7   C06  C05  C04   180.00   0.0  0
 U5T  CONST_26  H5   C03  C04  C05   180.00   0.0  0
 U5T  CONST_27  H6   C04  C05  C06   180.00   0.0  0
 U5T  CONST_28  H5   C03  C02  C07   180.00   0.0  0
 U5T  CONST_29  H6   C04  C05  C09     0.00   0.0  0
 U5T  CONST_30  H7   C06  C05  C09     0.00   0.0  0
 U5T  CONST_31  H1   C17  C13  C14   180.00   0.0  0
 U5T  CONST_32  H1   C17  N16  N15   180.00   0.0  0
 U5T  CONST_33  H14  C14  N15  N16   180.00   0.0  0
 U5T  Var_01    N10  C09  C05  C04    -0.80  30.0  2
 U5T  Var_02    O21  C09  C05  C04   178.62  30.0  2
 U5T  Var_03    N10  C09  C05  C06   179.66  30.0  2
 U5T  Var_04    O21  C09  C05  C06    -0.92  30.0  2
 U5T  Var_05    N10  C11  C12  C13   179.32   0.0  2
 U5T  Var_06    C19  C11  C12  C13    -0.53   0.0  2
 U5T  Var_07    C11  C12  C13  C17  -179.94  30.0  2
 U5T  Var_08    C14  C13  C12  C11    -0.21  30.0  2
 U5T  Var_09    H12  C12  C11  C19   179.75   0.0  2
 U5T  Var_10    H12  C12  C11  N10    -0.40   0.0  2
 U5T  Var_11    H15  C18  N16  C17  -120.30  30.0  2
 U5T  Var_12    H16  C18  N16  C17    -0.63  30.0  2
 U5T  Var_13    H17  C18  N16  C17   119.13  30.0  2
 U5T  Var_14    H12  C12  C13  C17    -0.22  30.0  2
 U5T  Var_15    H8   C08  C07  C02    58.75  30.0  2
 U5T  Var_16    H9   C08  C07  C02   179.14  30.0  2
 U5T  Var_17    H10  C08  C07  C02   -60.41  30.0  2
 U5T  Var_18    H2   C01  C02  C03   119.81  30.0  2
 U5T  Var_19    H3   C01  C02  C03  -121.34  30.0  2
 U5T  Var_20    H4   C01  C02  C03    -0.76  30.0  2
 U5T  Var_21    H8   C08  C07  C06  -121.39  30.0  2
 U5T  Var_22    H9   C08  C07  C06    -1.00  30.0  2
 U5T  Var_23    H10  C08  C07  C06   119.45  30.0  2
 U5T  Var_24    H2   C01  C02  C07   -60.32  30.0  2
 U5T  Var_25    H3   C01  C02  C07    58.53  30.0  2
 U5T  Var_26    H4   C01  C02  C07   179.11  30.0  2
 U5T  Var_27    H12  C12  C13  C14   179.52  30.0  2
 U5T  Var_28    H15  C18  N16  N15    59.60  30.0  2
 U5T  Var_29    H16  C18  N16  N15   179.27  30.0  2
 U5T  Var_30    H17  C18  N16  N15   -60.97  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
 U5T  plan-1  C13  0.020
 U5T  plan-1  C17  0.020
 U5T  plan-1  C12  0.020
 U5T  plan-1  C14  0.020
 U5T  plan-1  C18  0.020
 U5T  plan-1  N15  0.020
 U5T  plan-1  N16  0.020
 U5T  plan-1  H1   0.020
 U5T  plan-1  H14  0.020
 U5T  plan-2  C13  0.020
 U5T  plan-2  C05  0.020
 U5T  plan-2  C09  0.020
 U5T  plan-2  C11  0.020
 U5T  plan-2  C12  0.020
 U5T  plan-2  C19  0.020
 U5T  plan-2  N10  0.020
 U5T  plan-2  O20  0.020
 U5T  plan-2  O21  0.020
 U5T  plan-2  H12  0.020
 U5T  plan-3  C02  0.020
 U5T  plan-3  C03  0.020
 U5T  plan-3  C04  0.020
 U5T  plan-3  C05  0.020
 U5T  plan-3  C06  0.020
 U5T  plan-3  C07  0.020
 U5T  plan-3  C08  0.020
 U5T  plan-3  C09  0.020
 U5T  plan-3  H5   0.020
 U5T  plan-3  H6   0.020
 U5T  plan-3  H7   0.020
 U5T  plan-3  C01  0.020

