# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:39:50 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)Nc1scc(n1)c2ccccc2
#
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
 UR4  UR4  2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide  ligand  29  17  .  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_UR4
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
 UR4  N1   N  N     0  -0.450  -13.7949  -20.5425  -22.6039
 UR4  C4   C  CR5   0   0.376  -13.7639  -19.7354  -23.7125
 UR4  C5   C  CR15  0  -0.598  -12.5311  -19.2451  -24.0164
 UR4  C6   C  CR6   0   0.055  -15.0111  -19.4714  -24.4422
 UR4  C7   C  CR16  0  -0.329  -15.0081  -18.7591  -25.6436
 UR4  C8   C  CR16  0  -0.236  -16.1902  -18.5051  -26.3198
 UR4  C10  C  CR16  0  -0.237  -17.4144  -19.6723  -24.6193
 UR4  C    C  CH3   0  -0.409   -9.9735  -21.4421  -17.5790
 UR4  O    O  O2    0  -0.467  -10.0257  -22.5346  -18.4715
 UR4  C1   C  CH2   0  -0.294  -11.1957  -22.5881  -19.2150
 UR4  C11  C  CR16  0  -0.297  -16.2312  -19.9276  -23.9408
 UR4  C2   C  C     0   0.516  -11.1878  -21.6128  -20.3803
 UR4  C3   C  CR5   0   0.299  -12.6210  -20.6643  -22.0813
 UR4  C9   C  CR16  0  -0.267  -17.4007  -18.9603  -25.8105
 UR4  O1   O  O     0  -0.442  -10.1898  -21.0623  -20.7962
 UR4  S    S  S2    0   0.250  -11.3579  -19.8011  -22.8888
 UR4  H6   H  HCR5  0   0.302  -12.2442  -18.5899  -24.8236
 UR4  H7   H  HCR6  0   0.251  -14.0763  -18.4023  -26.0639
 UR4  H8   H  HCR6  0   0.259  -16.1656  -17.9516  -27.2495
 UR4  H10  H  HCR6  0   0.258  -18.3511  -20.0306  -24.2124
 UR4  H5   H  HNH1  0   0.430  -13.2197  -21.8950  -20.5871
 UR4  H    H  HCH3  0   0.241   -9.0498  -21.5274  -17.0092
 UR4  H2   H  HCH3  0   0.216   -9.9697  -20.4772  -18.0947
 UR4  H1   H  HCH3  0   0.214  -10.8172  -21.4552  -16.8809
 UR4  H3   H  HCH2  0   0.296  -11.2849  -23.5949  -19.6363
 UR4  H4   H  HCH2  0   0.246  -12.0913  -22.4227  -18.5997
 UR4  H11  H  HCR6  0   0.253  -16.2538  -20.4830  -23.0129
 UR4  H9   H  HCR6  0   0.258  -18.3242  -18.7635  -26.3393
 UR4  N    N  NH1   0  -0.694  -12.4040  -21.4306  -20.9630

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
 UR4  C    O    single    1.412  0.020  1.412
 UR4  O    C1   single    1.387  0.020  1.387
 UR4  C1   C2   single    1.520  0.020  1.520
 UR4  C2   O1   double    1.213  0.020  1.213
 UR4  N    C2   single    1.361  0.020  1.361
 UR4  C3   N    single    1.373  0.020  1.373
 UR4  C3   N1   aromatic  1.291  0.020  1.291
 UR4  N1   C4   aromatic  1.372  0.020  1.372
 UR4  C4   C5   aromatic  1.361  0.020  1.361
 UR4  C5   S    aromatic  1.720  0.020  1.720
 UR4  S    C3   aromatic  1.730  0.020  1.730
 UR4  C6   C4   single    1.469  0.020  1.469
 UR4  C6   C7   aromatic  1.397  0.020  1.397
 UR4  C7   C8   aromatic  1.385  0.020  1.385
 UR4  C8   C9   aromatic  1.390  0.020  1.390
 UR4  C9   C10  aromatic  1.388  0.020  1.388
 UR4  C10  C11  aromatic  1.388  0.020  1.388
 UR4  C11  C6   aromatic  1.396  0.020  1.396
 UR4  C5   H6   single    0.930  0.020  1.080
 UR4  C7   H7   single    0.930  0.020  1.080
 UR4  C8   H8   single    0.930  0.020  1.080
 UR4  C10  H10  single    0.930  0.020  1.080
 UR4  N    H5   single    0.860  0.020  1.020
 UR4  C    H    single    0.970  0.020  1.090
 UR4  C    H2   single    0.970  0.020  1.090
 UR4  C    H1   single    0.970  0.020  1.090
 UR4  C1   H3   single    0.970  0.020  1.090
 UR4  C1   H4   single    0.970  0.020  1.090
 UR4  C11  H11  single    0.930  0.020  1.080
 UR4  C9   H9   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
 UR4  C3   N1   C4   111.23  3.000
 UR4  C6   C4   C5   126.40  3.000
 UR4  C6   C4   N1   119.21  3.000
 UR4  C5   C4   N1   114.39  3.000
 UR4  H6   C5   S    120.38  3.000
 UR4  H6   C5   C4   128.82  3.000
 UR4  S    C5   C4   110.80  3.000
 UR4  C11  C6   C7   118.52  3.000
 UR4  C11  C6   C4   120.34  3.000
 UR4  C7   C6   C4   121.14  3.000
 UR4  H7   C7   C8   118.98  3.000
 UR4  H7   C7   C6   120.25  3.000
 UR4  C8   C7   C6   120.77  3.000
 UR4  H8   C8   C9   120.14  3.000
 UR4  H8   C8   C7   119.58  3.000
 UR4  C9   C8   C7   120.28  3.000
 UR4  H10  C10  C9   120.07  3.000
 UR4  H10  C10  C11  119.56  3.000
 UR4  C9   C10  C11  120.37  3.000
 UR4  H1   C    H2   108.29  3.000
 UR4  H1   C    H    108.60  3.000
 UR4  H2   C    H    108.23  3.000
 UR4  H1   C    O    111.42  3.000
 UR4  H2   C    O    112.62  3.000
 UR4  H    C    O    107.55  3.000
 UR4  C1   O    C    113.57  3.000
 UR4  H4   C1   H3   106.69  3.000
 UR4  H4   C1   C2   109.69  3.000
 UR4  H3   C1   C2   107.19  3.000
 UR4  H4   C1   O    112.42  3.000
 UR4  H3   C1   O    108.08  3.000
 UR4  C2   C1   O    112.45  3.000
 UR4  H11  C11  C10  119.74  3.000
 UR4  H11  C11  C6   119.62  3.000
 UR4  C10  C11  C6   120.64  3.000
 UR4  O1   C2   C1   123.94  3.000
 UR4  O1   C2   N    121.84  3.000
 UR4  C1   C2   N    114.19  3.000
 UR4  S    C3   N    122.91  3.000
 UR4  S    C3   N1   115.34  3.000
 UR4  N    C3   N1   121.75  3.000
 UR4  H9   C9   C10  120.29  3.000
 UR4  H9   C9   C8   120.30  3.000
 UR4  C10  C9   C8   119.41  3.000
 UR4  C3   S    C5    88.24  3.000
 UR4  H5   N    C3   115.58  3.000
 UR4  H5   N    C2   120.02  3.000
 UR4  C3   N    C2   124.39  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
 UR4  CONST_01  C5   S    C3   N1     0.00   0.0  0
 UR4  CONST_02  S    C5   C4   N1     0.00   0.0  0
 UR4  CONST_03  C7   C6   C4   N1   180.00   0.0  0
 UR4  CONST_04  C11  C6   C4   N1     0.00   0.0  0
 UR4  CONST_05  S    C3   N1   C4     0.00   0.0  0
 UR4  CONST_06  C3   S    C5   C4     0.00   0.0  0
 UR4  CONST_07  C8   C7   C6   C4   180.00   0.0  0
 UR4  CONST_08  C10  C11  C6   C4   180.00   0.0  0
 UR4  CONST_09  C3   N1   C4   C5     0.00   0.0  0
 UR4  CONST_10  C7   C6   C4   C5     0.00   0.0  0
 UR4  CONST_11  C11  C6   C4   C5   180.00   0.0  0
 UR4  CONST_12  C3   N1   C4   C6   180.00   0.0  0
 UR4  CONST_13  S    C5   C4   C6   180.00   0.0  0
 UR4  CONST_14  C9   C8   C7   C6     0.00   0.0  0
 UR4  CONST_15  C9   C10  C11  C6     0.00   0.0  0
 UR4  CONST_16  C10  C11  C6   C7     0.00   0.0  0
 UR4  CONST_17  C10  C9   C8   C7     0.00   0.0  0
 UR4  CONST_18  C11  C6   C7   C8     0.00   0.0  0
 UR4  CONST_19  C11  C10  C9   C8     0.00   0.0  0
 UR4  CONST_20  N    C3   N1   C4   180.00   0.0  0
 UR4  CONST_21  N    C3   S    C5   180.00   0.0  0
 UR4  CONST_22  H6   C5   C4   N1   180.00   0.0  0
 UR4  CONST_23  H7   C7   C6   C4     0.00   0.0  0
 UR4  CONST_24  H11  C11  C6   C4     0.00   0.0  0
 UR4  CONST_25  H8   C8   C7   C6   180.00   0.0  0
 UR4  CONST_26  H10  C10  C11  C6   180.00   0.0  0
 UR4  CONST_27  H9   C9   C8   C7   180.00   0.0  0
 UR4  CONST_28  C2   N    C3   N1   180.00   0.0  0
 UR4  CONST_29  S    C3   N    C2     0.00   0.0  0
 UR4  CONST_30  H5   N    C3   N1     0.00   0.0  0
 UR4  CONST_31  C3   N    C2   C1   180.00   0.0  0
 UR4  CONST_32  O1   C2   N    C3     0.00   0.0  0
 UR4  Var_01    O    C1   C2   N   -167.04  30.0  1
 UR4  Var_02    C2   C1   O    C     78.78  30.0  3
 UR4  Var_03    H    C    O    C1   176.73  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
 UR4  plan-1  N1   0.020
 UR4  plan-1  C4   0.020
 UR4  plan-1  C5   0.020
 UR4  plan-1  C6   0.020
 UR4  plan-1  C3   0.020
 UR4  plan-1  S    0.020
 UR4  plan-1  H6   0.020
 UR4  plan-1  N    0.020
 UR4  plan-2  C4   0.020
 UR4  plan-2  C6   0.020
 UR4  plan-2  C7   0.020
 UR4  plan-2  C8   0.020
 UR4  plan-2  C10  0.020
 UR4  plan-2  C11  0.020
 UR4  plan-2  C9   0.020
 UR4  plan-2  H7   0.020
 UR4  plan-2  H8   0.020
 UR4  plan-2  H10  0.020
 UR4  plan-2  H11  0.020
 UR4  plan-2  H9   0.020
 UR4  plan-3  C1   0.020
 UR4  plan-3  C2   0.020
 UR4  plan-3  C3   0.020
 UR4  plan-3  O1   0.020
 UR4  plan-3  H5   0.020
 UR4  plan-3  N    0.020

