# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 19:01:29 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 1-[(3E)-5-tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-3-(4-chlorophenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3
#
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
 L10  L10  1-[(3E)-5-tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-3-(4-chlorophenyl)urea  ligand  47  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L10
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
 L10  CL16  CL  CL    0  -0.144   7.7039  -1.4981  -0.2165
 L10  C15   C   CR6   0  -0.066   5.9768  -1.3359  -0.1431
 L10  C14   C   CR16  0  -0.201   5.3826  -0.1238  -0.4478
 L10  C13   C   CR16  0  -0.325   4.0036   0.0162  -0.3932
 L10  C17   C   CR16  0  -0.202   5.1961  -2.4230   0.2184
 L10  C18   C   CR16  0  -0.357   3.8221  -2.2826   0.2774
 L10  C12   C   CR6   0   0.380   3.1973  -1.0656  -0.0238
 L10  N11   N   NH1   0  -0.766   1.8153  -1.0324   0.0447
 L10  C9    C   C     0   0.626   0.9589   0.0512   0.0222
 L10  O10   O   O     0  -0.525   1.3733   1.2018  -0.0947
 L10  N8    N   N     0  -0.596  -0.3202  -0.3760   0.1462
 L10  C7    C   CR5   0   0.569  -1.3006   0.4985   0.1629
 L10  C6    C   CR15  0  -0.617  -1.4054   1.9198   0.0873
 L10  N19   N   NR5   0  -0.440  -2.5891   0.0444   0.2430
 L10  N20   N   NR15  0  -0.492  -3.4509   1.0944   0.1223
 L10  C5    C   CR5   0   0.561  -2.7349   2.2390   0.1039
 L10  C2    C   CT    0  -0.203  -3.4202   3.5766   0.1005
 L10  C4    C   CH3   0  -0.653  -2.3759   4.6903   0.0593
 L10  C3    C   CH3   0  -0.642  -4.2620   3.7231   1.3752
 L10  C1    C   CH3   0  -0.631  -4.3243   3.6758  -1.1351
 L10  C21   C   CR6   0   0.317  -3.0723  -1.2719   0.1093
 L10  C26   C   CR16  0  -0.265  -2.5279  -2.2931   0.8813
 L10  C25   C   CR16  0  -0.257  -3.0243  -3.5810   0.7514
 L10  C24   C   CR16  0  -0.254  -4.0656  -3.8534  -0.1268
 L10  C23   C   CR16  0  -0.252  -4.6092  -2.8263  -0.8850
 L10  C22   C   CR16  0  -0.288  -4.1111  -1.5358  -0.7778
 L10  H14   H   HCR6  0   0.276   5.9873   0.7255  -0.7366
 L10  H13   H   HCR6  0   0.281   3.5688   0.9688  -0.6453
 L10  H17   H   HCR6  0   0.278   5.6494  -3.3750   0.4593
 L10  H18   H   HCR6  0   0.273   3.2218  -3.1372   0.5656
 L10  H11   H   HNH1  0   0.398   1.3598  -1.9163   0.2109
 L10  H6    H   HCR5  0   0.288  -0.5852   2.6074   0.0168
 L10  H20   H   HNR5  0   0.430  -4.3587   0.9953   0.5568
 L10  H4C1  H   HCH3  0   0.238  -1.7205   4.6597   0.9302
 L10  H4C2  H   HCH3  0   0.239  -1.7583   4.6342  -0.8380
 L10  H4C3  H   HCH3  0   0.245  -2.8787   5.6579   0.0554
 L10  H3C1  H   HCH3  0   0.246  -4.7373   4.7050   1.3884
 L10  H3C2  H   HCH3  0   0.231  -5.0589   2.9797   1.4385
 L10  H3C3  H   HCH3  0   0.243  -3.6453   3.6388   2.2711
 L10  H1C1  H   HCH3  0   0.240  -3.7478   3.5771  -2.0558
 L10  H1C2  H   HCH3  0   0.234  -5.1024   2.9113  -1.1377
 L10  H1C3  H   HCH3  0   0.240  -4.8160   4.6497  -1.1522
 L10  H26   H   HCR6  0   0.273  -1.7276  -2.0854   1.5757
 L10  H25   H   HCR6  0   0.265  -2.6000  -4.3737   1.3531
 L10  H24   H   HCR6  0   0.263  -4.4523  -4.8598  -0.2167
 L10  H23   H   HCR6  0   0.266  -5.4199  -3.0248  -1.5735
 L10  H22   H   HCR6  0   0.279  -4.5269  -0.7451  -1.3887

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
 L10  CL16  C15   single    1.736  0.020  1.736
 L10  C15   C14   aromatic  1.384  0.020  1.384
 L10  C15   C17   aromatic  1.386  0.020  1.386
 L10  C14   C13   aromatic  1.387  0.020  1.387
 L10  C14   H14   single    0.930  0.020  1.080
 L10  C13   C12   aromatic  1.399  0.020  1.399
 L10  C13   H13   single    0.930  0.020  1.080
 L10  C17   C18   aromatic  1.382  0.020  1.382
 L10  C17   H17   single    0.930  0.020  1.080
 L10  C18   C12   aromatic  1.401  0.020  1.401
 L10  C18   H18   single    0.930  0.020  1.080
 L10  C12   N11   single    1.384  0.020  1.384
 L10  N11   C9    single    1.381  0.020  1.381
 L10  N11   H11   single    0.860  0.020  1.020
 L10  C9    O10   double    1.228  0.020  1.228
 L10  C9    N8    single    1.354  0.020  1.354
 L10  N8    C7    double    1.314  0.020  1.314
 L10  C7    C6    aromatic  1.427  0.020  1.427
 L10  C7    N19   aromatic  1.369  0.020  1.369
 L10  C6    C5    aromatic  1.367  0.020  1.367
 L10  C6    H6    single    0.930  0.020  1.080
 L10  N19   N20   aromatic  1.364  0.020  1.364
 L10  N19   C21   single    1.409  0.020  1.409
 L10  N20   C5    aromatic  1.350  0.020  1.350
 L10  N20   H20   single    0.890  0.020  1.040
 L10  C5    C2    single    1.503  0.020  1.503
 L10  C2    C4    single    1.527  0.020  1.527
 L10  C2    C3    single    1.535  0.020  1.535
 L10  C2    C1    single    1.534  0.020  1.534
 L10  C4    H4C1  single    0.970  0.020  1.090
 L10  C4    H4C2  single    0.970  0.020  1.090
 L10  C4    H4C3  single    0.970  0.020  1.090
 L10  C3    H3C1  single    0.970  0.020  1.090
 L10  C3    H3C2  single    0.970  0.020  1.090
 L10  C3    H3C3  single    0.970  0.020  1.090
 L10  C1    H1C1  single    0.970  0.020  1.090
 L10  C1    H1C2  single    0.970  0.020  1.090
 L10  C1    H1C3  single    0.970  0.020  1.090
 L10  C21   C26   aromatic  1.391  0.020  1.391
 L10  C21   C22   aromatic  1.391  0.020  1.391
 L10  C26   C25   aromatic  1.386  0.020  1.386
 L10  C26   H26   single    0.930  0.020  1.080
 L10  C25   C24   aromatic  1.389  0.020  1.389
 L10  C25   H25   single    0.930  0.020  1.080
 L10  C24   C23   aromatic  1.388  0.020  1.388
 L10  C24   H24   single    0.930  0.020  1.080
 L10  C23   C22   aromatic  1.387  0.020  1.387
 L10  C23   H23   single    0.930  0.020  1.080
 L10  C22   H22   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
 L10  C17   C15  C14   120.16  3.000
 L10  C17   C15  CL16  119.87  3.000
 L10  C14   C15  CL16  119.97  3.000
 L10  H14   C14  C13   119.13  3.000
 L10  H14   C14  C15   120.43  3.000
 L10  C13   C14  C15   120.44  3.000
 L10  H13   C13  C12   120.87  3.000
 L10  H13   C13  C14   118.78  3.000
 L10  C12   C13  C14   120.35  3.000
 L10  H17   C17  C18   119.77  3.000
 L10  H17   C17  C15   120.81  3.000
 L10  C18   C17  C15   119.42  3.000
 L10  H18   C18  C12   119.70  3.000
 L10  H18   C18  C17   118.81  3.000
 L10  C12   C18  C17   121.49  3.000
 L10  N11   C12  C18   117.10  3.000
 L10  N11   C12  C13   124.76  3.000
 L10  C18   C12  C13   118.13  3.000
 L10  H11   N11  C9    114.23  3.000
 L10  H11   N11  C12   115.99  3.000
 L10  C9    N11  C12   129.57  3.000
 L10  N8    C9   O10   128.52  3.000
 L10  N8    C9   N11   109.67  3.000
 L10  O10   C9   N11   121.81  3.000
 L10  C7    N8   C9    119.73  3.000
 L10  N19   C7   C6    105.33  3.000
 L10  N19   C7   N8    118.84  3.000
 L10  C6    C7   N8    135.81  3.000
 L10  H6    C6   C5    126.48  3.000
 L10  H6    C6   C7    125.86  3.000
 L10  C5    C6   C7    107.65  3.000
 L10  C21   N19  N20   119.63  3.000
 L10  C21   N19  C7    128.87  3.000
 L10  N20   N19  C7    109.53  3.000
 L10  H20   N20  C5    124.40  3.000
 L10  H20   N20  N19   116.99  3.000
 L10  C5    N20  N19   108.59  3.000
 L10  C2    C5   N20   120.84  3.000
 L10  C2    C5   C6    130.62  3.000
 L10  N20   C5   C6    108.54  3.000
 L10  C1    C2   C3    109.85  3.000
 L10  C1    C2   C4    109.52  3.000
 L10  C3    C2   C4    109.14  3.000
 L10  C1    C2   C5    109.15  3.000
 L10  C3    C2   C5    109.46  3.000
 L10  C4    C2   C5    109.71  3.000
 L10  H4C3  C4   H4C2  107.68  3.000
 L10  H4C3  C4   H4C1  107.75  3.000
 L10  H4C2  C4   H4C1  108.38  3.000
 L10  H4C3  C4   C2    109.38  3.000
 L10  H4C2  C4   C2    111.83  3.000
 L10  H4C1  C4   C2    111.65  3.000
 L10  H3C3  C3   H3C2  108.21  3.000
 L10  H3C3  C3   H3C1  107.81  3.000
 L10  H3C2  C3   H3C1  107.11  3.000
 L10  H3C3  C3   C2    111.39  3.000
 L10  H3C2  C3   C2    112.56  3.000
 L10  H3C1  C3   C2    109.56  3.000
 L10  H1C3  C1   H1C2  107.70  3.000
 L10  H1C3  C1   H1C1  107.80  3.000
 L10  H1C2  C1   H1C1  108.15  3.000
 L10  H1C3  C1   C2    109.63  3.000
 L10  H1C2  C1   C2    112.15  3.000
 L10  H1C1  C1   C2    111.25  3.000
 L10  C22   C21  C26   120.45  3.000
 L10  C22   C21  N19   119.60  3.000
 L10  C26   C21  N19   119.94  3.000
 L10  H26   C26  C25   120.29  3.000
 L10  H26   C26  C21   120.38  3.000
 L10  C25   C26  C21   119.33  3.000
 L10  H25   C25  C24   120.12  3.000
 L10  H25   C25  C26   119.22  3.000
 L10  C24   C25  C26   120.65  3.000
 L10  H24   C24  C23   120.21  3.000
 L10  H24   C24  C25   120.19  3.000
 L10  C23   C24  C25   119.60  3.000
 L10  H23   C23  C22   119.27  3.000
 L10  H23   C23  C24   120.36  3.000
 L10  C22   C23  C24   120.37  3.000
 L10  H22   C22  C23   119.87  3.000
 L10  H22   C22  C21   120.54  3.000
 L10  C23   C22  C21   119.59  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
 L10  CONST_01  C12   C13  C14  C15     0.00   0.0  0
 L10  CONST_02  C12   C18  C17  C15     0.00   0.0  0
 L10  CONST_03  C18   C17  C15  C14     0.00   0.0  0
 L10  CONST_04  C18   C12  C13  C14     0.00   0.0  0
 L10  CONST_05  C17   C15  C14  C13     0.00   0.0  0
 L10  CONST_06  C17   C18  C12  C13     0.00   0.0  0
 L10  CONST_07  N20   C5   C6   C7      0.00   0.0  0
 L10  CONST_08  C5    N20  N19  C7      0.00   0.0  0
 L10  CONST_11  N20   N19  C7   C6      0.00   0.0  0
 L10  CONST_12  C21   N19  C7   C6    180.00   0.0  0
 L10  CONST_13  N19   N20  C5   C6      0.00   0.0  0
 L10  CONST_14  C5    C6   C7   N19     0.00   0.0  0
 L10  CONST_15  C25   C26  C21  N19   180.00   0.0  0
 L10  CONST_16  C23   C22  C21  N19   180.00   0.0  0
 L10  CONST_19  C21   N19  N20  C5    180.00   0.0  0
 L10  CONST_20  C24   C25  C26  C21     0.00   0.0  0
 L10  CONST_21  C24   C23  C22  C21     0.00   0.0  0
 L10  CONST_22  C23   C22  C21  C26     0.00   0.0  0
 L10  CONST_23  C23   C24  C25  C26     0.00   0.0  0
 L10  CONST_24  C22   C21  C26  C25     0.00   0.0  0
 L10  CONST_25  C22   C23  C24  C25     0.00   0.0  0
 L10  CONST_26  C13   C14  C15  CL16  180.00   0.0  0
 L10  CONST_27  C18   C17  C15  CL16  180.00   0.0  0
 L10  CONST_28  N11   C12  C13  C14   180.00   0.0  0
 L10  CONST_29  N11   C12  C18  C17   180.00   0.0  0
 L10  CONST_30  C5    C6   C7   N8    180.00   0.0  0
 L10  CONST_31  N20   N19  C7   N8    180.00   0.0  0
 L10  CONST_32  C21   N19  C7   N8      0.00   0.0  0
 L10  CONST_33  C2    C5   C6   C7    180.00   0.0  0
 L10  CONST_34  C2    C5   N20  N19   180.00   0.0  0
 L10  CONST_35  H13   C13  C14  C15   180.00   0.0  0
 L10  CONST_36  H18   C18  C17  C15   180.00   0.0  0
 L10  CONST_37  H17   C17  C15  C14   180.00   0.0  0
 L10  CONST_38  H14   C14  C15  C17   180.00   0.0  0
 L10  CONST_40  H6    C6   C7   N19   180.00   0.0  0
 L10  CONST_41  H26   C26  C21  N19     0.00   0.0  0
 L10  CONST_42  H22   C22  C21  N19     0.00   0.0  0
 L10  CONST_43  H25   C25  C26  C21   180.00   0.0  0
 L10  CONST_44  H23   C23  C22  C21   180.00   0.0  0
 L10  CONST_45  H24   C24  C25  C26   180.00   0.0  0
 L10  CONST_46  C9    N11  C12  C13     0.00   0.0  0
 L10  CONST_47  C9    N11  C12  C18   180.00   0.0  0
 L10  CONST_48  H11   N11  C12  C13   180.00   0.0  0
 L10  CONST_49  O10   C9   N11  C12     0.00   0.0  0
 L10  CONST_50  C7    N8   C9   O10     0.00   0.0  0
 L10  CONST_51  N8    C9   N11  C12   180.00   0.0  0
 L10  CONST_52  C7    N8   C9   N11   180.00   0.0  0
 L10  Var_01    C6    C7   N8   C9     -0.53  30.0  2
 L10  Var_02    C4    C2   C5   C6      0.56  30.0  2
 L10  Var_03    H4C1  C4   C2   C5    -60.92  30.0  3
 L10  Var_04    H3C1  C3   C2   C5    178.37  30.0  3
 L10  Var_05    H1C1  C1   C2   C5    -60.13  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
 L10  plan-1  N8    0.020
 L10  plan-1  C7    0.020
 L10  plan-1  C6    0.020
 L10  plan-1  N19   0.020
 L10  plan-1  N20   0.020
 L10  plan-1  C5    0.020
 L10  plan-1  C2    0.020
 L10  plan-1  C21   0.020
 L10  plan-1  H6    0.020
 L10  plan-1  H20   0.020
 L10  plan-2  CL16  0.020
 L10  plan-2  C15   0.020
 L10  plan-2  C14   0.020
 L10  plan-2  C13   0.020
 L10  plan-2  C17   0.020
 L10  plan-2  C18   0.020
 L10  plan-2  C12   0.020
 L10  plan-2  N11   0.020
 L10  plan-2  H14   0.020
 L10  plan-2  H13   0.020
 L10  plan-2  H17   0.020
 L10  plan-2  H18   0.020
 L10  plan-3  N19   0.020
 L10  plan-3  C21   0.020
 L10  plan-3  C26   0.020
 L10  plan-3  C25   0.020
 L10  plan-3  C24   0.020
 L10  plan-3  C23   0.020
 L10  plan-3  C22   0.020
 L10  plan-3  H26   0.020
 L10  plan-3  H25   0.020
 L10  plan-3  H24   0.020
 L10  plan-3  H23   0.020
 L10  plan-3  H22   0.020
 L10  plan-4  C12   0.020
 L10  plan-4  N11   0.020
 L10  plan-4  C9    0.020
 L10  plan-4  O10   0.020
 L10  plan-4  N8    0.020
 L10  plan-4  C7    0.020
 L10  plan-4  H11   0.020

