# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 19:20:54 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1
#
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
 07R  07R  1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea  ligand  37  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_07R
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
 07R  O01  O  O     0  -0.514  -0.9095  -2.2422  -0.1565
 07R  C02  C  C     0   0.776  -1.0613  -1.0874   0.2152
 07R  N03  N  NH1   0  -0.676  -2.2426  -0.5418   0.5476
 07R  C04  C  CH2   0  -0.322  -3.4703  -1.3128   0.5624
 07R  C05  C  CR6   0   0.074  -4.6576  -0.3917   0.4769
 07R  C06  C  CR16  0  -0.412  -4.8970   0.3112  -0.7013
 07R  C07  C  CR6   0   0.372  -5.9823   1.1743  -0.7979
 07R  O08  O  OH1   0  -0.632  -6.2550   1.8733  -1.9174
 07R  C09  C  CR16  0  -0.345  -6.8371   1.3366   0.2931
 07R  C10  C  CR16  0  -0.229  -6.5932   0.6363   1.4611
 07R  C11  C  CR16  0  -0.329  -5.5072  -0.2274   1.5622
 07R  N12  N  NH1   0  -0.741   0.0134  -0.2289   0.3084
 07R  C13  C  CR5   0   0.303   1.3002  -0.5901   0.0281
 07R  N14  N  N     0  -0.458   2.2764   0.2510   0.1239
 07R  C15  C  CR5   0   0.382   3.4716  -0.3402  -0.1949
 07R  C16  C  CR6   0   0.145   4.6971   0.4611  -0.1518
 07R  C17  C  CR16  0  -0.399   5.9578  -0.1025  -0.3475
 07R  C18  C  CR16  0  -0.061   7.0754   0.7117  -0.3035
 07R  N19  N  N     0  -0.409   7.0286   2.0217  -0.0805
 07R  C20  C  CR16  0  -0.058   5.8289   2.5572   0.1106
 07R  C21  C  CR16  0  -0.366   4.6475   1.8332   0.0874
 07R  C22  C  CR15  0  -0.590   3.3856  -1.6525  -0.5382
 07R  S23  S  S2    0   0.249   1.7536  -2.1904  -0.4691
 07R  H1   H  HNH1  0   0.408  -2.2657   0.3753   0.9658
 07R  H2   H  HCH2  0   0.266  -3.4650  -1.9917  -0.2910
 07R  H3   H  HCH2  0   0.258  -3.5379  -1.9284   1.4636
 07R  H4   H  HCR6  0   0.269  -4.2310   0.1809  -1.5487
 07R  H5   H  HOH1  0   0.474  -5.6033   1.6824  -2.6014
 07R  H6   H  HCR6  0   0.265  -7.6837   2.0076   0.2177
 07R  H7   H  HCR6  0   0.259  -7.2575   0.7664   2.3057
 07R  H8   H  HCR6  0   0.252  -5.3250  -0.7685   2.4822
 07R  H9   H  HNH1  0   0.425  -0.1176   0.7365   0.5766
 07R  H10  H  HCR6  0   0.264   6.0846  -1.1619  -0.5262
 07R  H11  H  HCR6  0   0.265   8.0589   0.2804  -0.4540
 07R  H12  H  HCR6  0   0.264   5.7983   3.6259   0.2923
 07R  H13  H  HCR6  0   0.266   3.7044   2.3350   0.2515
 07R  H14  H  HCR5  0   0.303   4.1730  -2.3271  -0.8353

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
 07R  O08  C07  single    1.348  0.020  1.348
 07R  C09  C07  aromatic  1.396  0.020  1.396
 07R  C09  C10  aromatic  1.384  0.020  1.384
 07R  C07  C06  aromatic  1.390  0.020  1.390
 07R  C10  C11  aromatic  1.391  0.020  1.391
 07R  C06  C05  aromatic  1.393  0.020  1.393
 07R  C11  C05  aromatic  1.388  0.020  1.388
 07R  C05  C04  single    1.505  0.020  1.505
 07R  C04  N03  single    1.450  0.020  1.450
 07R  N03  C02  single    1.343  0.020  1.343
 07R  C02  O01  double    1.223  0.020  1.223
 07R  C02  N12  single    1.379  0.020  1.379
 07R  N12  C13  single    1.366  0.020  1.366
 07R  C13  N14  aromatic  1.292  0.020  1.292
 07R  C13  S23  aromatic  1.736  0.020  1.736
 07R  N14  C15  aromatic  1.371  0.020  1.371
 07R  S23  C22  aromatic  1.720  0.020  1.720
 07R  C15  C22  aromatic  1.359  0.020  1.359
 07R  C15  C16  single    1.465  0.020  1.465
 07R  C17  C16  aromatic  1.395  0.020  1.395
 07R  C17  C18  aromatic  1.383  0.020  1.383
 07R  C16  C21  aromatic  1.394  0.020  1.394
 07R  C18  N19  aromatic  1.330  0.020  1.330
 07R  C21  C20  aromatic  1.386  0.020  1.386
 07R  N19  C20  aromatic  1.328  0.020  1.328
 07R  N03  H1   single    0.860  0.020  1.020
 07R  C04  H2   single    0.970  0.020  1.090
 07R  C04  H3   single    0.970  0.020  1.090
 07R  C06  H4   single    0.930  0.020  1.080
 07R  O08  H5   single    0.850  0.020  0.980
 07R  C09  H6   single    0.930  0.020  1.080
 07R  C10  H7   single    0.930  0.020  1.080
 07R  C11  H8   single    0.930  0.020  1.080
 07R  N12  H9   single    0.860  0.020  1.020
 07R  C17  H10  single    0.930  0.020  1.080
 07R  C18  H11  single    0.930  0.020  1.080
 07R  C20  H12  single    0.930  0.020  1.080
 07R  C21  H13  single    0.930  0.020  1.080
 07R  C22  H14  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
 07R  N12  C02  N03  114.58  3.000
 07R  N12  C02  O01  120.79  3.000
 07R  N03  C02  O01  124.63  3.000
 07R  H1   N03  C04  117.39  3.000
 07R  H1   N03  C02  119.49  3.000
 07R  C04  N03  C02  122.10  3.000
 07R  H3   C04  H2   107.14  3.000
 07R  H3   C04  C05  110.03  3.000
 07R  H2   C04  C05  109.90  3.000
 07R  H3   C04  N03  111.11  3.000
 07R  H2   C04  N03  108.60  3.000
 07R  C05  C04  N03  110.00  3.000
 07R  C11  C05  C06  119.77  3.000
 07R  C11  C05  C04  120.72  3.000
 07R  C06  C05  C04  119.51  3.000
 07R  H4   C06  C07  119.95  3.000
 07R  H4   C06  C05  119.62  3.000
 07R  C07  C06  C05  120.43  3.000
 07R  C09  C07  O08  117.72  3.000
 07R  C09  C07  C06  119.75  3.000
 07R  O08  C07  C06  122.54  3.000
 07R  H5   O08  C07  110.48  3.000
 07R  H6   C09  C10  120.68  3.000
 07R  H6   C09  C07  119.77  3.000
 07R  C10  C09  C07  119.55  3.000
 07R  H7   C10  C11  119.80  3.000
 07R  H7   C10  C09  119.32  3.000
 07R  C11  C10  C09  120.88  3.000
 07R  H8   C11  C10  120.22  3.000
 07R  H8   C11  C05  120.15  3.000
 07R  C10  C11  C05  119.63  3.000
 07R  H9   N12  C13  115.43  3.000
 07R  H9   N12  C02  120.78  3.000
 07R  C13  N12  C02  123.78  3.000
 07R  S23  C13  N14  115.08  3.000
 07R  S23  C13  N12  123.28  3.000
 07R  N14  C13  N12  121.63  3.000
 07R  C15  N14  C13  111.14  3.000
 07R  C22  C15  C16  126.06  3.000
 07R  C16  C15  N14  119.11  3.000
 07R  C22  C15  N14  114.83  3.000
 07R  C21  C16  C17  117.01  3.000
 07R  C21  C16  C15  120.92  3.000
 07R  C17  C16  C15  122.07  3.000
 07R  H10  C17  C18  119.13  3.000
 07R  H10  C17  C16  121.66  3.000
 07R  C18  C17  C16  119.20  3.000
 07R  H11  C18  N19  116.56  3.000
 07R  H11  C18  C17  119.61  3.000
 07R  N19  C18  C17  123.83  3.000
 07R  C20  N19  C18  116.96  3.000
 07R  H12  C20  C21  119.58  3.000
 07R  H12  C20  N19  116.55  3.000
 07R  C21  C20  N19  123.86  3.000
 07R  H13  C21  C20  119.92  3.000
 07R  H13  C21  C16  120.94  3.000
 07R  C20  C21  C16  119.14  3.000
 07R  H14  C22  S23  120.55  3.000
 07R  H14  C22  C15  128.84  3.000
 07R  S23  C22  C15  110.61  3.000
 07R  C22  S23  C13   88.34  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
 07R  CONST_01  C09  C07  C06  C05     0.00   0.0  0
 07R  CONST_02  C09  C10  C11  C05     0.00   0.0  0
 07R  CONST_03  C10  C09  C07  C06     0.00   0.0  0
 07R  CONST_04  C10  C11  C05  C06     0.00   0.0  0
 07R  CONST_05  C11  C10  C09  C07     0.00   0.0  0
 07R  CONST_06  C11  C05  C06  C07     0.00   0.0  0
 07R  CONST_07  C22  C15  N14  C13     0.00   0.0  0
 07R  CONST_08  C16  C15  N14  C13   180.00   0.0  0
 07R  CONST_09  C15  C22  S23  C13     0.00   0.0  0
 07R  CONST_10  C22  S23  C13  N14     0.00   0.0  0
 07R  CONST_11  S23  C22  C15  N14     0.00   0.0  0
 07R  CONST_12  C17  C16  C15  N14   180.00   0.0  0
 07R  CONST_13  C21  C16  C15  N14     0.00   0.0  0
 07R  CONST_14  S23  C13  N14  C15     0.00   0.0  0
 07R  CONST_15  C18  C17  C16  C15   180.00   0.0  0
 07R  CONST_16  C20  C21  C16  C15   180.00   0.0  0
 07R  CONST_17  S23  C22  C15  C16   180.00   0.0  0
 07R  CONST_18  N19  C18  C17  C16     0.00   0.0  0
 07R  CONST_19  N19  C20  C21  C16     0.00   0.0  0
 07R  CONST_20  C22  C15  C16  C17     0.00   0.0  0
 07R  CONST_21  C20  C21  C16  C17     0.00   0.0  0
 07R  CONST_22  C20  N19  C18  C17     0.00   0.0  0
 07R  CONST_23  C21  C16  C17  C18     0.00   0.0  0
 07R  CONST_24  C21  C20  N19  C18     0.00   0.0  0
 07R  CONST_25  C22  C15  C16  C21   180.00   0.0  0
 07R  CONST_26  C07  C06  C05  C04   180.00   0.0  0
 07R  CONST_27  C10  C11  C05  C04   180.00   0.0  0
 07R  CONST_28  O08  C07  C06  C05   180.00   0.0  0
 07R  CONST_29  C10  C09  C07  O08   180.00   0.0  0
 07R  CONST_30  C15  N14  C13  N12   180.00   0.0  0
 07R  CONST_31  C22  S23  C13  N12   180.00   0.0  0
 07R  CONST_32  H7   C10  C11  C05   180.00   0.0  0
 07R  CONST_33  H6   C09  C07  C06   180.00   0.0  0
 07R  CONST_34  H8   C11  C05  C06   180.00   0.0  0
 07R  CONST_35  H4   C06  C07  C09   180.00   0.0  0
 07R  CONST_36  H14  C22  S23  C13   180.00   0.0  0
 07R  CONST_37  H10  C17  C16  C15     0.00   0.0  0
 07R  CONST_38  H13  C21  C16  C15     0.00   0.0  0
 07R  CONST_39  H11  C18  C17  C16   180.00   0.0  0
 07R  CONST_40  H12  C20  C21  C16   180.00   0.0  0
 07R  CONST_41  N14  C13  N12  C02   180.00   0.0  0
 07R  CONST_42  S23  C13  N12  C02     0.00   0.0  0
 07R  CONST_43  H9   N12  C13  N14     0.00   0.0  0
 07R  CONST_44  C13  N12  C02  O01     0.00   0.0  0
 07R  CONST_45  C13  N12  C02  N03   180.00   0.0  0
 07R  CONST_46  C04  N03  C02  O01     0.00   0.0  0
 07R  CONST_47  N12  C02  N03  C04   180.00   0.0  0
 07R  CONST_48  H1   N03  C02  O01   180.00   0.0  0
 07R  Var_01    C06  C05  C04  N03    68.49  30.0  3
 07R  Var_02    C05  C04  N03  C02  -159.72  30.0  1

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
 07R  plan-1  N12  0.020
 07R  plan-1  C13  0.020
 07R  plan-1  N14  0.020
 07R  plan-1  C15  0.020
 07R  plan-1  C16  0.020
 07R  plan-1  C22  0.020
 07R  plan-1  S23  0.020
 07R  plan-1  H14  0.020
 07R  plan-2  C04  0.020
 07R  plan-2  C05  0.020
 07R  plan-2  C06  0.020
 07R  plan-2  C07  0.020
 07R  plan-2  O08  0.020
 07R  plan-2  C09  0.020
 07R  plan-2  C10  0.020
 07R  plan-2  C11  0.020
 07R  plan-2  H4   0.020
 07R  plan-2  H6   0.020
 07R  plan-2  H7   0.020
 07R  plan-2  H8   0.020
 07R  plan-3  C15  0.020
 07R  plan-3  C16  0.020
 07R  plan-3  C17  0.020
 07R  plan-3  C18  0.020
 07R  plan-3  N19  0.020
 07R  plan-3  C20  0.020
 07R  plan-3  C21  0.020
 07R  plan-3  H10  0.020
 07R  plan-3  H11  0.020
 07R  plan-3  H12  0.020
 07R  plan-3  H13  0.020
 07R  plan-4  O01  0.020
 07R  plan-4  C02  0.020
 07R  plan-4  N03  0.020
 07R  plan-4  C04  0.020
 07R  plan-4  N12  0.020
 07R  plan-4  C13  0.020
 07R  plan-4  H1   0.020
 07R  plan-4  H9   0.020

