# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:51:44 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1sc(c2[nH]ccc2)c(/C=C/c3cccnc3)n1
#
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
 57V  57V  1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea  ligand  41  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_57V
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
 57V  O    O  O     0  -0.492   3.2094  -1.6478   0.4985
 57V  C1   C  CH3   0  -0.705   7.4352  -1.3685  -0.0442
 57V  C8   C  CR6   0   0.065  -2.6407  -2.6472   0.0058
 57V  C7   C  C1    0  -0.286  -1.5027  -1.7417  -0.0930
 57V  C5   C  CR5   0   0.393  -0.3691   0.4391  -0.0586
 57V  C4   C  CR5   0   0.304   1.8054   0.7652  -0.1249
 57V  C3   C  C     0   0.738   3.7987  -0.6488   0.1357
 57V  C2   C  CH2   0  -0.253   5.9908  -1.7171   0.2590
 57V  N1   N  NH1   0  -0.679   5.1333  -0.5816  -0.0209
 57V  C9   C  CR16  0  -0.203  -2.4665  -4.0088  -0.2466
 57V  C10  C  CR16  0  -0.313  -3.5478  -4.8685  -0.1576
 57V  C14  C  CR5   0   0.345  -1.5286   2.7081  -0.1106
 57V  N2   N  NH1   0  -0.764   3.1552   0.5535  -0.1576
 57V  C13  C  CR5   0  -0.353  -0.3995   1.8109  -0.0711
 57V  C12  C  CR16  0  -0.116  -3.9341  -2.2362   0.3496
 57V  C11  C  CR16  0  -0.076  -4.7838  -4.3428   0.1838
 57V  S    S  S2    0   0.205   1.2299   2.4144  -0.1098
 57V  N5   N  NR15  0  -0.629  -1.5496   3.8926   0.5717
 57V  C17  C  CR15  0  -0.066  -2.7177   4.5427   0.3446
 57V  C16  C  CR15  0  -0.340  -3.4731   3.7751  -0.5094
 57V  C15  C  CR15  0  -0.410  -2.7212   2.6157  -0.8035
 57V  N3   N  N     0  -0.421   0.8802  -0.1263  -0.1099
 57V  N4   N  N     0  -0.395  -4.9732  -3.0501   0.4348
 57V  H1   H  HCH3  0   0.248   8.0755  -2.2213   0.1751
 57V  H2   H  HCH3  0   0.236   7.5709  -1.1093  -1.0949
 57V  H3   H  HCH3  0   0.236   7.7780  -0.5298   0.5630
 57V  H4   H  H     0   0.258  -0.5458  -2.2141  -0.2903
 57V  H5   H  H     0   0.259  -2.4764   0.1102   0.2047
 57V  H6   H  HCH2  0   0.235   5.6810  -2.5749  -0.3423
 57V  H7   H  HCH2  0   0.235   5.8924  -2.0108   1.3068
 57V  H8   H  HNH1  0   0.403   5.5667   0.2675  -0.3454
 57V  H9   H  HCR6  0   0.270  -1.4876  -4.3874  -0.5147
 57V  H10  H  HCR6  0   0.273  -3.4371  -5.9269  -0.3481
 57V  H11  H  HNH1  0   0.424   3.7322   1.3598  -0.3444
 57V  H12  H  HCR6  0   0.255  -4.1356  -1.1937   0.5722
 57V  H13  H  HCR6  0   0.266  -5.6531  -4.9859   0.2603
 57V  H14  H  HNR5  0   0.414  -0.8362   4.2117   1.2077
 57V  H15  H  HCR5  0   0.275  -2.9228   5.4954   0.8036
 57V  H16  H  HCR5  0   0.250  -4.4512   4.0247  -0.8879
 57V  H17  H  HCR5  0   0.256  -2.9964   1.8168  -1.4742
 57V  C6   C  C1    0  -0.344  -1.5407  -0.4059   0.0250

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
 57V  N4   C11  aromatic  1.330  0.020  1.330
 57V  N4   C12  aromatic  1.323  0.020  1.323
 57V  C11  C10  aromatic  1.386  0.020  1.386
 57V  C12  C8   aromatic  1.400  0.020  1.400
 57V  C10  C9   aromatic  1.384  0.020  1.384
 57V  C8   C9   aromatic  1.396  0.020  1.396
 57V  C8   C7   single    1.458  0.020  1.458
 57V  C7   C6   double    1.342  0.020  1.342
 57V  N3   C5   aromatic  1.372  0.020  1.372
 57V  N3   C4   aromatic  1.285  0.020  1.285
 57V  N2   C4   single    1.367  0.020  1.367
 57V  N2   C3   single    1.395  0.020  1.395
 57V  C6   C5   single    1.447  0.020  1.447
 57V  N1   C2   single    1.450  0.020  1.450
 57V  N1   C3   single    1.345  0.020  1.345
 57V  C5   C13  aromatic  1.372  0.020  1.372
 57V  C4   S    aromatic  1.747  0.020  1.747
 57V  C2   C1   single    1.517  0.020  1.517
 57V  C3   O    double    1.215  0.020  1.215
 57V  C13  S    aromatic  1.738  0.020  1.738
 57V  C13  C14  single    1.443  0.020  1.443
 57V  C14  N5   aromatic  1.367  0.020  1.367
 57V  C14  C15  aromatic  1.382  0.020  1.382
 57V  N5   C17  aromatic  1.356  0.020  1.356
 57V  C15  C16  aromatic  1.413  0.020  1.413
 57V  C17  C16  aromatic  1.374  0.020  1.374
 57V  C1   H1   single    0.970  0.020  1.090
 57V  C1   H2   single    0.970  0.020  1.090
 57V  C1   H3   single    0.970  0.020  1.090
 57V  C7   H4   single    0.930  0.020  1.080
 57V  C6   H5   single    0.930  0.020  1.080
 57V  C2   H6   single    0.970  0.020  1.090
 57V  C2   H7   single    0.970  0.020  1.090
 57V  N1   H8   single    0.860  0.020  1.020
 57V  C9   H9   single    0.930  0.020  1.080
 57V  C10  H10  single    0.930  0.020  1.080
 57V  N2   H11  single    0.860  0.020  1.020
 57V  C12  H12  single    0.930  0.020  1.080
 57V  C11  H13  single    0.930  0.020  1.080
 57V  N5   H14  single    0.860  0.020  1.020
 57V  C17  H15  single    0.930  0.020  1.080
 57V  C16  H16  single    0.930  0.020  1.080
 57V  C15  H17  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
 57V  H3   C1   H2   108.33  3.000
 57V  H3   C1   H1   107.77  3.000
 57V  H2   C1   H1   107.88  3.000
 57V  H3   C1   C2   111.40  3.000
 57V  H2   C1   C2   111.46  3.000
 57V  H1   C1   C2   109.87  3.000
 57V  C12  C8   C9   116.49  3.000
 57V  C9   C8   C7   119.76  3.000
 57V  C12  C8   C7   123.75  3.000
 57V  H4   C7   C6   118.32  3.000
 57V  H4   C7   C8   115.49  3.000
 57V  C6   C7   C8   126.19  3.000
 57V  N3   C5   C13  115.58  3.000
 57V  C13  C5   C6   124.50  3.000
 57V  N3   C5   C6   119.91  3.000
 57V  N3   C4   S    114.69  3.000
 57V  S    C4   N2   118.15  3.000
 57V  N3   C4   N2   127.15  3.000
 57V  N2   C3   N1   112.96  3.000
 57V  N1   C3   O    123.83  3.000
 57V  N2   C3   O    123.21  3.000
 57V  H7   C2   H6   106.93  3.000
 57V  H7   C2   N1   110.02  3.000
 57V  H6   C2   N1   109.94  3.000
 57V  H7   C2   C1   109.83  3.000
 57V  H6   C2   C1   109.91  3.000
 57V  N1   C2   C1   110.16  3.000
 57V  H8   N1   C2   117.90  3.000
 57V  H8   N1   C3   120.43  3.000
 57V  C2   N1   C3   121.67  3.000
 57V  H9   C9   C10  120.31  3.000
 57V  H9   C9   C8   119.90  3.000
 57V  C10  C9   C8   119.79  3.000
 57V  H10  C10  C11  120.41  3.000
 57V  H10  C10  C9   121.11  3.000
 57V  C11  C10  C9   118.48  3.000
 57V  C15  C14  N5   107.15  3.000
 57V  C15  C14  C13  130.34  3.000
 57V  N5   C14  C13  122.49  3.000
 57V  H11  N2   C3   117.65  3.000
 57V  H11  N2   C4   116.45  3.000
 57V  C3   N2   C4   125.74  3.000
 57V  S    C13  C14  121.14  3.000
 57V  C14  C13  C5   129.74  3.000
 57V  S    C13  C5   109.06  3.000
 57V  H12  C12  N4   115.60  3.000
 57V  H12  C12  C8   120.27  3.000
 57V  N4   C12  C8   124.13  3.000
 57V  H13  C11  N4   116.68  3.000
 57V  H13  C11  C10  120.50  3.000
 57V  N4   C11  C10  122.82  3.000
 57V  C13  S    C4    88.92  3.000
 57V  H14  N5   C17  124.32  3.000
 57V  H14  N5   C14  125.35  3.000
 57V  C17  N5   C14  110.18  3.000
 57V  H15  C17  C16  130.84  3.000
 57V  H15  C17  N5   121.11  3.000
 57V  C16  C17  N5   108.04  3.000
 57V  H16  C16  C15  126.85  3.000
 57V  H16  C16  C17  125.98  3.000
 57V  C15  C16  C17  107.17  3.000
 57V  H17  C15  C16  126.97  3.000
 57V  H17  C15  C14  125.54  3.000
 57V  C16  C15  C14  107.45  3.000
 57V  C4   N3   C5   111.72  3.000
 57V  C11  N4   C12  118.28  3.000
 57V  H5   C6   C5   115.51  3.000
 57V  H5   C6   C7   120.88  3.000
 57V  C5   C6   C7   123.61  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
 57V  CONST_01  C11  N4   C12  C8     0.00   0.0  0
 57V  CONST_02  C11  C10  C9   C8     0.00   0.0  0
 57V  CONST_03  S    C4   N3   C5     0.00   0.0  0
 57V  CONST_04  C4   S    C13  C5     0.00   0.0  0
 57V  CONST_07  C13  C5   N3   C4     0.00   0.0  0
 57V  CONST_08  C14  C13  S    C4   180.00   0.0  0
 57V  CONST_09  N4   C11  C10  C9     0.00   0.0  0
 57V  CONST_10  N4   C12  C8   C9     0.00   0.0  0
 57V  CONST_11  C12  N4   C11  C10    0.00   0.0  0
 57V  CONST_12  C12  C8   C9   C10    0.00   0.0  0
 57V  CONST_13  N3   C5   C13  C14  180.00   0.0  0
 57V  CONST_14  C16  C17  N5   C14    0.00   0.0  0
 57V  CONST_15  C17  C16  C15  C14    0.00   0.0  0
 57V  CONST_16  N3   C4   S    C13    0.00   0.0  0
 57V  CONST_17  C17  N5   C14  C13  180.00   0.0  0
 57V  CONST_18  C16  C15  C14  C13  180.00   0.0  0
 57V  CONST_19  N3   C5   C13  S      0.00   0.0  0
 57V  CONST_22  C16  C15  C14  N5     0.00   0.0  0
 57V  CONST_23  C15  C16  C17  N5     0.00   0.0  0
 57V  CONST_24  C15  C14  N5   C17    0.00   0.0  0
 57V  CONST_25  N4   C12  C8   C7   180.00   0.0  0
 57V  CONST_26  C10  C9   C8   C7   180.00   0.0  0
 57V  CONST_27  C4   N3   C5   C6   180.00   0.0  0
 57V  CONST_28  S    C13  C5   C6   180.00   0.0  0
 57V  CONST_29  C14  C13  C5   C6     0.00   0.0  0
 57V  CONST_30  N2   C4   N3   C5   180.00   0.0  0
 57V  CONST_31  C13  S    C4   N2   180.00   0.0  0
 57V  CONST_32  H10  C10  C9   C8   180.00   0.0  0
 57V  CONST_33  H13  C11  C10  C9   180.00   0.0  0
 57V  CONST_34  H12  C12  C8   C9   180.00   0.0  0
 57V  CONST_35  H15  C17  N5   C14  180.00   0.0  0
 57V  CONST_36  H16  C16  C15  C14  180.00   0.0  0
 57V  CONST_37  H14  N5   C14  C13    0.00   0.0  0
 57V  CONST_38  H17  C15  C14  C13    0.00   0.0  0
 57V  CONST_39  H9   C9   C8   C12  180.00   0.0  0
 57V  CONST_42  H11  N2   C4   S      0.00   0.0  0
 57V  CONST_43  C4   N2   C3   O      0.00   0.0  0
 57V  CONST_44  N1   C3   N2   C4   180.00   0.0  0
 57V  CONST_45  C2   N1   C3   O      0.00   0.0  0
 57V  CONST_46  N2   C3   N1   C2   180.00   0.0  0
 57V  CONST_47  H8   N1   C3   O    180.00   0.0  0
 57V  Var_01    C5   C6   C7   C8   178.81   0.0  2
 57V  Var_02    N3   C5   C6   C7    -7.73  30.0  2
 57V  Var_03    C12  C8   C7   C6    -5.36  30.0  3
 57V  Var_04    C3   N1   C2   C1   178.29  30.0  1
 57V  Var_05    H1   C1   C2   N1   179.54  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
 57V  plan-1  C14  0.020
 57V  plan-1  C13  0.020
 57V  plan-1  N5   0.020
 57V  plan-1  C17  0.020
 57V  plan-1  C16  0.020
 57V  plan-1  C15  0.020
 57V  plan-1  H14  0.020
 57V  plan-1  H15  0.020
 57V  plan-1  H16  0.020
 57V  plan-1  H17  0.020
 57V  plan-2  C8   0.020
 57V  plan-2  C7   0.020
 57V  plan-2  C5   0.020
 57V  plan-2  H4   0.020
 57V  plan-2  H5   0.020
 57V  plan-2  C6   0.020
 57V  plan-3  C5   0.020
 57V  plan-3  C4   0.020
 57V  plan-3  C14  0.020
 57V  plan-3  N2   0.020
 57V  plan-3  C13  0.020
 57V  plan-3  S    0.020
 57V  plan-3  N3   0.020
 57V  plan-3  C6   0.020
 57V  plan-4  C8   0.020
 57V  plan-4  C7   0.020
 57V  plan-4  C9   0.020
 57V  plan-4  C10  0.020
 57V  plan-4  C12  0.020
 57V  plan-4  C11  0.020
 57V  plan-4  N4   0.020
 57V  plan-4  H9   0.020
 57V  plan-4  H10  0.020
 57V  plan-4  H12  0.020
 57V  plan-4  H13  0.020
 57V  plan-5  O    0.020
 57V  plan-5  C4   0.020
 57V  plan-5  C3   0.020
 57V  plan-5  C2   0.020
 57V  plan-5  N1   0.020
 57V  plan-5  N2   0.020
 57V  plan-5  H8   0.020
 57V  plan-5  H11  0.020

