# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:15:18 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-ethyl-3-[4-(hydroxymethyl)-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(c(CO)n1)c2[nH]ccc2
#
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
 57U  57U  1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea  ligand  32  18  .  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_57U
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
 57U  C8   C  CR5   0   0.303   0.8423   0.1481   0.1130
 57U  C6   C  CR5   0  -0.312  -1.5957   0.1221   0.1059
 57U  C5   C  CR5   0   0.315  -2.9998   0.4533   0.0288
 57U  C4   C  CR15  0  -0.398  -3.6531   1.6441   0.2856
 57U  C3   C  CR15  0  -0.350  -5.0302   1.4243   0.0575
 57U  C2   C  CR15  0  -0.069  -5.1729   0.1125  -0.3321
 57U  N1   N  NR15  0  -0.644  -3.9440  -0.4582  -0.3449
 57U  C10  C  CR5   0   0.325  -0.9732  -1.0611   0.3828
 57U  C14  C  C     0   0.738   3.2597  -0.2949   0.0133
 57U  C11  C  CH2   0  -0.273  -1.6732  -2.3431   0.7032
 57U  O18  O  O     0  -0.497   3.1770  -1.5084   0.0093
 57U  N15  N  NH1   0  -0.680   4.4271   0.3751  -0.0212
 57U  C16  C  CH2   0  -0.254   5.6998  -0.3125  -0.1215
 57U  C17  C  CH3   0  -0.705   6.8367   0.6913  -0.0952
 57U  N13  N  NH1   0  -0.761   2.1514   0.5459   0.0570
 57U  S7   S  S2    0   0.203  -0.3943   1.3351  -0.1962
 57U  N9   N  N     0  -0.407   0.3961  -1.0308   0.3816
 57U  O12  O  OH1   0  -0.664  -2.2808  -2.8519  -0.4754
 57U  H1   H  HCR5  0   0.249  -3.1893   2.5594   0.6206
 57U  H2   H  HCR5  0   0.247  -5.8271   2.1417   0.1711
 57U  H3   H  HCR5  0   0.269  -6.0513  -0.4502  -0.6014
 57U  H4   H  HNR5  0   0.413  -3.7252  -1.4058  -0.6291
 57U  H5   H  HCH2  0   0.244  -0.9387  -3.0465   1.1057
 57U  H6   H  HCH2  0   0.225  -2.4217  -2.1692   1.4850
 57U  H7   H  HNH1  0   0.402   4.4347   1.3813  -0.0606
 57U  H8   H  HCH2  0   0.236   5.8054  -1.0150   0.7077
 57U  H9   H  HCH2  0   0.234   5.7424  -0.8988  -1.0431
 57U  H10  H  HCH3  0   0.247   7.7914   0.1722  -0.1619
 57U  H11  H  HCH3  0   0.235   6.7747   1.3847  -0.9348
 57U  H12  H  HCH3  0   0.236   6.8346   1.2697   0.8295
 57U  H13  H  HNH1  0   0.423   2.3135   1.5393  -0.0139
 57U  H14  H  HOH1  0   0.468  -2.7285  -3.6737  -0.2460

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
 57U  O12  C11  single    1.420  0.020  1.420
 57U  C11  C10  single    1.495  0.020  1.495
 57U  N9   C10  aromatic  1.370  0.020  1.370
 57U  N9   C8   aromatic  1.289  0.020  1.289
 57U  C10  C6   aromatic  1.365  0.020  1.365
 57U  N13  C8   single    1.369  0.020  1.369
 57U  N13  C14  single    1.392  0.020  1.392
 57U  C8   S7   aromatic  1.742  0.020  1.742
 57U  N15  C14  single    1.346  0.020  1.346
 57U  N15  C16  single    1.450  0.020  1.450
 57U  C14  O18  double    1.216  0.020  1.216
 57U  C6   S7   aromatic  1.734  0.020  1.734
 57U  C6   C5   single    1.445  0.020  1.445
 57U  N1   C5   aromatic  1.365  0.020  1.365
 57U  N1   C2   aromatic  1.355  0.020  1.355
 57U  C17  C16  single    1.517  0.020  1.517
 57U  C5   C4   aromatic  1.382  0.020  1.382
 57U  C2   C3   aromatic  1.376  0.020  1.376
 57U  C4   C3   aromatic  1.413  0.020  1.413
 57U  C4   H1   single    0.930  0.020  1.080
 57U  C3   H2   single    0.930  0.020  1.080
 57U  C2   H3   single    0.930  0.020  1.080
 57U  N1   H4   single    0.860  0.020  1.020
 57U  C11  H5   single    0.970  0.020  1.090
 57U  C11  H6   single    0.970  0.020  1.090
 57U  N15  H7   single    0.860  0.020  1.020
 57U  C16  H8   single    0.970  0.020  1.090
 57U  C16  H9   single    0.970  0.020  1.090
 57U  C17  H10  single    0.970  0.020  1.090
 57U  C17  H11  single    0.970  0.020  1.090
 57U  C17  H12  single    0.970  0.020  1.090
 57U  N13  H13  single    0.860  0.020  1.020
 57U  O12  H14  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
 57U  N9   C8   S7   114.49  3.000
 57U  S7   C8   N13  118.26  3.000
 57U  N9   C8   N13  127.25  3.000
 57U  S7   C6   C10  109.01  3.000
 57U  S7   C6   C5   120.25  3.000
 57U  C10  C6   C5   130.74  3.000
 57U  N1   C5   C4   107.42  3.000
 57U  C4   C5   C6   130.31  3.000
 57U  N1   C5   C6   122.27  3.000
 57U  H1   C4   C3   126.92  3.000
 57U  H1   C4   C5   125.81  3.000
 57U  C3   C4   C5   107.25  3.000
 57U  H2   C3   C2   125.98  3.000
 57U  H2   C3   C4   126.85  3.000
 57U  C2   C3   C4   107.16  3.000
 57U  H3   C2   N1   121.14  3.000
 57U  H3   C2   C3   130.79  3.000
 57U  N1   C2   C3   108.07  3.000
 57U  H4   N1   C2   126.32  3.000
 57U  H4   N1   C5   123.52  3.000
 57U  C2   N1   C5   110.10  3.000
 57U  N9   C10  C11  119.16  3.000
 57U  N9   C10  C6   115.88  3.000
 57U  C11  C10  C6   124.96  3.000
 57U  N13  C14  N15  112.99  3.000
 57U  N15  C14  O18  123.73  3.000
 57U  N13  C14  O18  123.27  3.000
 57U  H6   C11  H5   107.34  3.000
 57U  H6   C11  O12  110.89  3.000
 57U  H5   C11  O12  111.24  3.000
 57U  H6   C11  C10  109.66  3.000
 57U  H5   C11  C10  108.41  3.000
 57U  O12  C11  C10  109.24  3.000
 57U  H7   N15  C16  117.67  3.000
 57U  H7   N15  C14  120.32  3.000
 57U  C16  N15  C14  121.79  3.000
 57U  H9   C16  H8   106.94  3.000
 57U  H9   C16  C17  109.89  3.000
 57U  H8   C16  C17  109.88  3.000
 57U  H9   C16  N15  110.29  3.000
 57U  H8   C16  N15  109.73  3.000
 57U  C17  C16  N15  110.05  3.000
 57U  H12  C17  H11  108.39  3.000
 57U  H12  C17  H10  107.84  3.000
 57U  H11  C17  H10  107.80  3.000
 57U  H12  C17  C16  111.36  3.000
 57U  H11  C17  C16  111.40  3.000
 57U  H10  C17  C16  109.92  3.000
 57U  H13  N13  C14  117.68  3.000
 57U  H13  N13  C8   116.26  3.000
 57U  C14  N13  C8   125.95  3.000
 57U  C6   S7   C8    89.10  3.000
 57U  C10  N9   C8   111.51  3.000
 57U  H14  O12  C11  107.86  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
 57U  CONST_01  C6   C10  N9   C8      0.00   0.0  0
 57U  CONST_02  C10  C6   S7   C8      0.00   0.0  0
 57U  CONST_03  C5   C6   S7   C8    180.00   0.0  0
 57U  CONST_04  N9   C8   S7   C6      0.00   0.0  0
 57U  CONST_05  C2   N1   C5   C6    180.00   0.0  0
 57U  CONST_06  C3   C4   C5   C6    180.00   0.0  0
 57U  CONST_07  N9   C10  C6   C5    180.00   0.0  0
 57U  CONST_08  C3   C2   N1   C5      0.00   0.0  0
 57U  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 57U  CONST_12  C2   N1   C5   C4      0.00   0.0  0
 57U  CONST_13  N1   C2   C3   C4      0.00   0.0  0
 57U  CONST_14  N1   C5   C4   C3      0.00   0.0  0
 57U  CONST_17  S7   C8   N9   C10     0.00   0.0  0
 57U  CONST_18  N9   C10  C6   S7      0.00   0.0  0
 57U  CONST_19  C11  C10  N9   C8    180.00   0.0  0
 57U  CONST_20  N13  C8   S7   C6    180.00   0.0  0
 57U  CONST_21  C11  C10  C6   C5      0.00   0.0  0
 57U  CONST_22  N13  C8   N9   C10   180.00   0.0  0
 57U  CONST_23  S7   C6   C10  C11   180.00   0.0  0
 57U  CONST_24  H4   N1   C5   C6      0.00   0.0  0
 57U  CONST_25  H1   C4   C5   C6      0.00   0.0  0
 57U  CONST_26  H3   C2   N1   C5    180.00   0.0  0
 57U  CONST_27  H2   C3   C4   C5    180.00   0.0  0
 57U  CONST_28  N9   C8   N13  C14     0.00   0.0  0
 57U  CONST_29  S7   C8   N13  C14   180.00   0.0  0
 57U  CONST_30  H13  N13  C8   S7      0.00   0.0  0
 57U  CONST_31  O18  C14  N13  C8      0.00   0.0  0
 57U  CONST_32  N15  C14  N13  C8    180.00   0.0  0
 57U  CONST_33  C16  N15  C14  O18     0.00   0.0  0
 57U  CONST_34  N13  C14  N15  C16   180.00   0.0  0
 57U  CONST_35  H7   N15  C14  O18   180.00   0.0  0
 57U  Var_01    O12  C11  C10  C6     71.79  30.0  2
 57U  Var_02    C17  C16  N15  C14  -178.22  30.0  3
 57U  Var_03    H10  C17  C16  N15   179.51  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
 57U  plan-1  C6   0.020
 57U  plan-1  C5   0.020
 57U  plan-1  C4   0.020
 57U  plan-1  C3   0.020
 57U  plan-1  C2   0.020
 57U  plan-1  N1   0.020
 57U  plan-1  H1   0.020
 57U  plan-1  H2   0.020
 57U  plan-1  H3   0.020
 57U  plan-1  H4   0.020
 57U  plan-2  C8   0.020
 57U  plan-2  C6   0.020
 57U  plan-2  C5   0.020
 57U  plan-2  C10  0.020
 57U  plan-2  C11  0.020
 57U  plan-2  N13  0.020
 57U  plan-2  S7   0.020
 57U  plan-2  N9   0.020
 57U  plan-3  C8   0.020
 57U  plan-3  C14  0.020
 57U  plan-3  O18  0.020
 57U  plan-3  N15  0.020
 57U  plan-3  C16  0.020
 57U  plan-3  N13  0.020
 57U  plan-3  H7   0.020
 57U  plan-3  H13  0.020

