# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 16:16:58 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)[C@@H](C)NC(=O)Nc2scc(n2)c3ccncc3
#
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
 07Q  07Q  1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea  ligand  43  25  .  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_07Q
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
 07Q  O01  O  O     0  -0.514  -0.4694  -2.1217  -0.2443
 07Q  C02  C  C     0   0.776  -0.5768  -0.9321  -0.5075
 07Q  N03  N  NH1   0  -0.677  -1.7208  -0.3258  -0.8622
 07Q  C04  C  CH1   0  -0.167  -2.9701  -1.0549  -1.0325
 07Q  C05  C  CH3   0  -0.648  -3.0779  -1.6869  -2.4171
 07Q  C06  C  CR6   0   0.155  -4.1192  -0.1207  -0.7270
 07Q  C07  C  CR16  0  -0.328  -4.4326   0.9335  -1.5864
 07Q  C08  C  CR16  0  -0.225  -5.4744   1.7875  -1.2704
 07Q  C09  C  CR16  0  -0.393  -6.2236   1.6142  -0.1117
 07Q  C10  C  CR6   0   0.402  -5.9164   0.5606   0.7442
 07Q  O11  O  O2    0  -0.472  -6.5729   0.2962   1.8893
 07Q  C12  C  CH3   0  -0.437  -7.6347   1.1486   2.2695
 07Q  C13  C  CR16  0  -0.416  -4.8600  -0.2987   0.4292
 07Q  N14  N  NH1   0  -0.742   0.5180  -0.0958  -0.4406
 07Q  C15  C  CR5   0   0.304   1.7740  -0.5146  -0.1074
 07Q  N16  N  N     0  -0.458   2.7727   0.3043  -0.0656
 07Q  C17  C  CR5   0   0.383   3.9293  -0.3436   0.2839
 07Q  C18  C  CR6   0   0.144   5.1726   0.4250   0.3831
 07Q  C19  C  CR16  0  -0.365   5.1735   1.8083   0.2149
 07Q  C20  C  CR16  0  -0.058   6.3700   2.4997   0.3189
 07Q  N21  N  N     0  -0.410   7.5385   1.9223   0.5714
 07Q  C22  C  CR16  0  -0.061   7.5372   0.6020   0.7289
 07Q  C23  C  CR16  0  -0.400   6.4005  -0.1822   0.6456
 07Q  C24  C  CR15  0  -0.591   3.7904  -1.6764   0.5115
 07Q  S25  S  S2    0   0.249   2.1560  -2.1617   0.2845
 07Q  H1   H  HNH1  0   0.409  -1.7016   0.6433  -1.1401
 07Q  H2   H  HCH1  0   0.271  -2.9786  -1.8540  -0.2893
 07Q  H3   H  HCH3  0   0.238  -4.0239  -2.2194  -2.5169
 07Q  H4   H  HCH3  0   0.229  -3.0225  -0.9387  -3.2084
 07Q  H5   H  HCH3  0   0.242  -2.2708  -2.4029  -2.5719
 07Q  H6   H  HCR6  0   0.253  -3.8738   1.0892  -2.5010
 07Q  H7   H  HCR6  0   0.261  -5.7188   2.6057  -1.9355
 07Q  H8   H  HCR6  0   0.280  -7.0316   2.3014   0.0990
 07Q  H9   H  HCH3  0   0.229  -7.2992   2.1785   2.4157
 07Q  H10  H  HCH3  0   0.229  -8.4464   1.1437   1.5375
 07Q  H11  H  HCH3  0   0.260  -8.0140   0.7670   3.2140
 07Q  H12  H  HCR6  0   0.261  -4.6250  -1.1122   1.1063
 07Q  H13  H  HNH1  0   0.425   0.4260   0.8921  -0.6323
 07Q  H14  H  HCR6  0   0.266   4.2579   2.3433   0.0060
 07Q  H15  H  HCR6  0   0.264   6.3792   3.5766   0.1908
 07Q  H16  H  HCR6  0   0.265   8.4955   0.1367   0.9318
 07Q  H17  H  HCR6  0   0.264   6.4868  -1.2522   0.7789
 07Q  H18  H  HCR5  0   0.303   4.5408  -2.3955   0.7998

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
 07Q  O11  C12  single    1.414  0.020  1.414
 07Q  O11  C10  single    1.346  0.020  1.346
 07Q  C10  C09  aromatic  1.392  0.020  1.392
 07Q  C10  C13  aromatic  1.398  0.020  1.398
 07Q  C09  C08  aromatic  1.391  0.020  1.391
 07Q  C13  C06  aromatic  1.385  0.020  1.385
 07Q  C08  C07  aromatic  1.384  0.020  1.384
 07Q  C06  C07  aromatic  1.396  0.020  1.396
 07Q  C06  C04  single    1.512  0.020  1.512
 07Q  C04  N03  single    1.456  0.020  1.456
 07Q  C04  C05  single    1.526  0.020  1.526
 07Q  N03  C02  single    1.342  0.020  1.342
 07Q  C02  O01  double    1.223  0.020  1.223
 07Q  C02  N14  single    1.379  0.020  1.379
 07Q  N14  C15  single    1.365  0.020  1.365
 07Q  C15  S25  aromatic  1.736  0.020  1.736
 07Q  C15  N16  aromatic  1.292  0.020  1.292
 07Q  S25  C24  aromatic  1.720  0.020  1.720
 07Q  N16  C17  aromatic  1.371  0.020  1.371
 07Q  C24  C17  aromatic  1.359  0.020  1.359
 07Q  C17  C18  single    1.465  0.020  1.465
 07Q  C18  C19  aromatic  1.394  0.020  1.394
 07Q  C18  C23  aromatic  1.395  0.020  1.395
 07Q  C19  C20  aromatic  1.386  0.020  1.386
 07Q  C23  C22  aromatic  1.383  0.020  1.383
 07Q  C20  N21  aromatic  1.328  0.020  1.328
 07Q  C22  N21  aromatic  1.330  0.020  1.330
 07Q  N03  H1   single    0.860  0.020  1.020
 07Q  C04  H2   single    0.970  0.020  1.090
 07Q  C05  H3   single    0.970  0.020  1.090
 07Q  C05  H4   single    0.970  0.020  1.090
 07Q  C05  H5   single    0.970  0.020  1.090
 07Q  C07  H6   single    0.930  0.020  1.080
 07Q  C08  H7   single    0.930  0.020  1.080
 07Q  C09  H8   single    0.930  0.020  1.080
 07Q  C12  H9   single    0.970  0.020  1.090
 07Q  C12  H10  single    0.970  0.020  1.090
 07Q  C12  H11  single    0.970  0.020  1.090
 07Q  C13  H12  single    0.930  0.020  1.080
 07Q  N14  H13  single    0.860  0.020  1.020
 07Q  C19  H14  single    0.930  0.020  1.080
 07Q  C20  H15  single    0.930  0.020  1.080
 07Q  C22  H16  single    0.930  0.020  1.080
 07Q  C23  H17  single    0.930  0.020  1.080
 07Q  C24  H18  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
 07Q  N14  C02  N03  114.55  3.000
 07Q  N14  C02  O01  120.64  3.000
 07Q  N03  C02  O01  124.81  3.000
 07Q  H1   N03  C04  117.72  3.000
 07Q  H1   N03  C02  119.38  3.000
 07Q  C04  N03  C02  122.40  3.000
 07Q  H2   C04  C06  107.99  3.000
 07Q  H2   C04  C05  108.31  3.000
 07Q  C06  C04  C05  112.68  3.000
 07Q  H2   C04  N03  107.07  3.000
 07Q  C05  C04  N03  111.97  3.000
 07Q  C06  C04  N03  108.60  3.000
 07Q  H5   C05  H4   108.07  3.000
 07Q  H5   C05  H3   107.98  3.000
 07Q  H4   C05  H3   108.22  3.000
 07Q  H5   C05  C04  110.40  3.000
 07Q  H4   C05  C04  111.76  3.000
 07Q  H3   C05  C04  110.29  3.000
 07Q  C13  C06  C07  119.41  3.000
 07Q  C07  C06  C04  120.85  3.000
 07Q  C13  C06  C04  119.73  3.000
 07Q  H6   C07  C08  119.52  3.000
 07Q  H6   C07  C06  120.84  3.000
 07Q  C08  C07  C06  119.64  3.000
 07Q  H7   C08  C09  118.98  3.000
 07Q  H7   C08  C07  119.75  3.000
 07Q  C09  C08  C07  121.27  3.000
 07Q  H8   C09  C10  121.75  3.000
 07Q  H8   C09  C08  119.05  3.000
 07Q  C10  C09  C08  119.20  3.000
 07Q  C13  C10  O11  116.07  3.000
 07Q  C13  C10  C09  119.58  3.000
 07Q  O11  C10  C09  124.34  3.000
 07Q  C12  O11  C10  118.47  3.000
 07Q  H11  C12  H10  108.74  3.000
 07Q  H11  C12  H9   108.76  3.000
 07Q  H10  C12  H9   108.77  3.000
 07Q  H11  C12  O11  106.50  3.000
 07Q  H10  C12  O11  112.02  3.000
 07Q  H9   C12  O11  111.94  3.000
 07Q  H12  C13  C10  118.97  3.000
 07Q  H12  C13  C06  120.13  3.000
 07Q  C10  C13  C06  120.90  3.000
 07Q  H13  N14  C15  115.47  3.000
 07Q  H13  N14  C02  120.75  3.000
 07Q  C15  N14  C02  123.78  3.000
 07Q  S25  C15  N16  115.09  3.000
 07Q  N16  C15  N14  121.63  3.000
 07Q  S25  C15  N14  123.28  3.000
 07Q  C17  N16  C15  111.15  3.000
 07Q  C24  C17  C18  126.15  3.000
 07Q  C18  C17  N16  119.03  3.000
 07Q  C24  C17  N16  114.83  3.000
 07Q  C23  C18  C19  117.02  3.000
 07Q  C23  C18  C17  122.11  3.000
 07Q  C19  C18  C17  120.88  3.000
 07Q  H14  C19  C20  119.94  3.000
 07Q  H14  C19  C18  120.94  3.000
 07Q  C20  C19  C18  119.13  3.000
 07Q  H15  C20  N21  116.54  3.000
 07Q  H15  C20  C19  119.60  3.000
 07Q  N21  C20  C19  123.87  3.000
 07Q  C22  N21  C20  116.97  3.000
 07Q  H16  C22  C23  119.61  3.000
 07Q  H16  C22  N21  116.57  3.000
 07Q  C23  C22  N21  123.81  3.000
 07Q  H17  C23  C22  119.19  3.000
 07Q  H17  C23  C18  121.60  3.000
 07Q  C22  C23  C18  119.21  3.000
 07Q  H18  C24  S25  120.54  3.000
 07Q  H18  C24  C17  128.86  3.000
 07Q  S25  C24  C17  110.59  3.000
 07Q  C24  S25  C15   88.35  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
 07Q  CONST_01  C09  C10  C13  C06    0.00   0.0  0
 07Q  CONST_02  C09  C08  C07  C06    0.00   0.0  0
 07Q  CONST_03  C10  C09  C08  C07    0.00   0.0  0
 07Q  CONST_04  C10  C13  C06  C07    0.00   0.0  0
 07Q  CONST_05  C13  C10  C09  C08    0.00   0.0  0
 07Q  CONST_06  C13  C06  C07  C08    0.00   0.0  0
 07Q  CONST_07  C17  C24  S25  C15    0.00   0.0  0
 07Q  CONST_08  C24  C17  N16  C15    0.00   0.0  0
 07Q  CONST_09  C18  C17  N16  C15  180.00   0.0  0
 07Q  CONST_10  C24  S25  C15  N16    0.00   0.0  0
 07Q  CONST_11  S25  C24  C17  N16    0.00   0.0  0
 07Q  CONST_12  C19  C18  C17  N16    0.00   0.0  0
 07Q  CONST_13  C23  C18  C17  N16  180.00   0.0  0
 07Q  CONST_14  S25  C15  N16  C17    0.00   0.0  0
 07Q  CONST_15  C20  C19  C18  C17  180.00   0.0  0
 07Q  CONST_16  C22  C23  C18  C17  180.00   0.0  0
 07Q  CONST_17  S25  C24  C17  C18  180.00   0.0  0
 07Q  CONST_18  N21  C20  C19  C18    0.00   0.0  0
 07Q  CONST_19  N21  C22  C23  C18    0.00   0.0  0
 07Q  CONST_20  C24  C17  C18  C19  180.00   0.0  0
 07Q  CONST_21  C22  C23  C18  C19    0.00   0.0  0
 07Q  CONST_22  C22  N21  C20  C19    0.00   0.0  0
 07Q  CONST_23  C23  C18  C19  C20    0.00   0.0  0
 07Q  CONST_24  C23  C22  N21  C20    0.00   0.0  0
 07Q  CONST_25  C24  C17  C18  C23    0.00   0.0  0
 07Q  CONST_26  C10  C13  C06  C04  180.00   0.0  0
 07Q  CONST_27  C08  C07  C06  C04  180.00   0.0  0
 07Q  CONST_28  O11  C10  C13  C06  180.00   0.0  0
 07Q  CONST_29  O11  C10  C09  C08  180.00   0.0  0
 07Q  CONST_30  C24  S25  C15  N14  180.00   0.0  0
 07Q  CONST_31  C17  N16  C15  N14  180.00   0.0  0
 07Q  CONST_32  H7   C08  C07  C06  180.00   0.0  0
 07Q  CONST_33  H8   C09  C08  C07  180.00   0.0  0
 07Q  CONST_34  H12  C13  C06  C07  180.00   0.0  0
 07Q  CONST_35  H6   C07  C08  C09  180.00   0.0  0
 07Q  CONST_36  H18  C24  S25  C15  180.00   0.0  0
 07Q  CONST_37  H14  C19  C18  C17    0.00   0.0  0
 07Q  CONST_38  H17  C23  C18  C17    0.00   0.0  0
 07Q  CONST_39  H15  C20  C19  C18  180.00   0.0  0
 07Q  CONST_40  H16  C22  C23  C18  180.00   0.0  0
 07Q  CONST_41  S25  C15  N14  C02    0.00   0.0  0
 07Q  CONST_42  N16  C15  N14  C02  180.00   0.0  0
 07Q  CONST_43  H13  N14  C15  N16    0.00   0.0  0
 07Q  CONST_44  C15  N14  C02  O01    0.00   0.0  0
 07Q  CONST_45  C15  N14  C02  N03  180.00   0.0  0
 07Q  CONST_46  C04  N03  C02  O01    0.00   0.0  0
 07Q  CONST_47  N14  C02  N03  C04  180.00   0.0  0
 07Q  CONST_48  H1   N03  C02  O01  180.00   0.0  0
 07Q  Var_01    C13  C10  O11  C12  178.85  30.0  2
 07Q  Var_02    H9   C12  O11  C10  -60.70  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 07Q  chir_01  C04  C06  N03  C05  positiv

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
 07Q  plan-1  N14  0.020
 07Q  plan-1  C15  0.020
 07Q  plan-1  N16  0.020
 07Q  plan-1  C17  0.020
 07Q  plan-1  C18  0.020
 07Q  plan-1  C24  0.020
 07Q  plan-1  S25  0.020
 07Q  plan-1  H18  0.020
 07Q  plan-2  C04  0.020
 07Q  plan-2  C06  0.020
 07Q  plan-2  C07  0.020
 07Q  plan-2  C08  0.020
 07Q  plan-2  C09  0.020
 07Q  plan-2  C10  0.020
 07Q  plan-2  O11  0.020
 07Q  plan-2  C13  0.020
 07Q  plan-2  H6   0.020
 07Q  plan-2  H7   0.020
 07Q  plan-2  H8   0.020
 07Q  plan-2  H12  0.020
 07Q  plan-3  C17  0.020
 07Q  plan-3  C18  0.020
 07Q  plan-3  C19  0.020
 07Q  plan-3  C20  0.020
 07Q  plan-3  N21  0.020
 07Q  plan-3  C22  0.020
 07Q  plan-3  C23  0.020
 07Q  plan-3  H14  0.020
 07Q  plan-3  H15  0.020
 07Q  plan-3  H16  0.020
 07Q  plan-3  H17  0.020
 07Q  plan-4  O01  0.020
 07Q  plan-4  C02  0.020
 07Q  plan-4  N03  0.020
 07Q  plan-4  C04  0.020
 07Q  plan-4  N14  0.020
 07Q  plan-4  C15  0.020
 07Q  plan-4  H1   0.020
 07Q  plan-4  H13  0.020

