# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 14:37:23 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)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
 1PP  1PP  1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea  ligand  47  27  .  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_1PP
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
 1PP  O27   O   O     0  -0.478   0.6804  -1.5553   0.3314
 1PP  C17   C   C     0   0.717   0.5654  -0.6065  -0.4162
 1PP  N18   N   NH1   0  -0.787   1.6235   0.0761  -0.9559
 1PP  C19   C   CR6   0   0.438   2.9584  -0.2301  -0.6935
 1PP  C20   C   CR6   0  -0.084   3.8594   0.8022  -0.4141
 1PP  CL1   CL  CL    0  -0.078   3.2923   2.4268  -0.3397
 1PP  C21   C   CR6   0  -0.002   5.2041   0.5190  -0.1969
 1PP  CL2   CL  CL    0  -0.093   6.3129   1.7954   0.1321
 1PP  C22   C   CR16  0  -0.233   5.6622  -0.7871  -0.2273
 1PP  C23   C   CR16  0  -0.258   4.7660  -1.8096  -0.4955
 1PP  C24   C   CR16  0  -0.283   3.4311  -1.5389  -0.7389
 1PP  N16   N   NH1   0  -0.795  -0.6460  -0.0990  -0.8074
 1PP  C11   C   CR5   0   0.627  -1.8506  -0.6394  -0.3924
 1PP  C10   C   CR15  0  -0.531  -2.2770  -1.9372  -0.2747
 1PP  C9    C   CR5   0   0.354  -3.6284  -1.8354   0.1219
 1PP  C12   C   CT    0  -0.191  -4.5718  -2.9705   0.4195
 1PP  C15   C   CH3   0  -0.632  -4.0698  -3.7103   1.6662
 1PP  C14   C   CH3   0  -0.637  -5.9876  -2.4564   0.6757
 1PP  C13   C   CH3   0  -0.634  -4.5897  -3.9397  -0.7679
 1PP  N8    N   N     0  -0.311  -3.9933  -0.5756   0.2274
 1PP  N7    N   NR5   0  -0.439  -2.9048   0.1526  -0.0630
 1PP  C5    C   CR6   0   0.315  -2.9777   1.5618  -0.0447
 1PP  C6    C   CR16  0  -0.278  -4.0848   2.1911  -0.6030
 1PP  C4    C   CR16  0  -0.292  -1.9673   2.3112   0.5486
 1PP  C3    C   CR16  0  -0.251  -2.0590   3.6958   0.5587
 1PP  C2    C   CR16  0  -0.253  -3.1604   4.3316   0.0025
 1PP  C1    C   CR16  0  -0.254  -4.1745   3.5742  -0.5700
 1PP  H18   H   HNH1  0   0.409   1.4423   0.9430  -1.4392
 1PP  H22   H   HCR6  0   0.289   6.7075  -0.9972  -0.0498
 1PP  H23   H   HCR6  0   0.278   5.1185  -2.8312  -0.5323
 1PP  H24   H   HCR6  0   0.282   2.7549  -2.3452  -0.9797
 1PP  H16   H   HNH1  0   0.422  -0.6802   0.6591  -1.4739
 1PP  H10   H   HCR5  0   0.269  -1.7007  -2.8267  -0.4634
 1PP  H151  H   HCH3  0   0.229  -4.0435  -3.0492   2.5342
 1PP  H152  H   HCH3  0   0.228  -4.7274  -4.5496   1.9019
 1PP  H153  H   HCH3  0   0.229  -3.0641  -4.1084   1.5206
 1PP  H141  H   HCH3  0   0.226  -6.3895  -1.9273  -0.1894
 1PP  H142  H   HCH3  0   0.226  -6.6503  -3.2965   0.8916
 1PP  H143  H   HCH3  0   0.227  -6.0231  -1.7771   1.5278
 1PP  H131  H   HCH3  0   0.228  -3.5980  -4.3450  -0.9750
 1PP  H132  H   HCH3  0   0.229  -5.2522  -4.7811  -0.5559
 1PP  H133  H   HCH3  0   0.229  -4.9473  -3.4503  -1.6753
 1PP  H6    H   HCR6  0   0.272  -4.8703   1.6017  -1.0562
 1PP  H4    H   HCR6  0   0.278  -1.1245   1.8236   1.0186
 1PP  H3    H   HCR6  0   0.266  -1.2705   4.2755   1.0200
 1PP  H2    H   HCR6  0   0.263  -3.2313   5.4110   0.0198
 1PP  H1    H   HCR6  0   0.265  -5.0387   4.0610  -1.0019

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
 1PP  O27  C17   double    1.213  0.020  1.213
 1PP  C17  N18   single    1.370  0.020  1.370
 1PP  C17  N16   single    1.370  0.020  1.370
 1PP  N18  C19   single    1.394  0.020  1.394
 1PP  N18  H18   single    0.860  0.020  1.020
 1PP  C19  C20   aromatic  1.398  0.020  1.398
 1PP  C19  C24   aromatic  1.392  0.020  1.392
 1PP  C20  CL1   single    1.722  0.020  1.722
 1PP  C20  C21   aromatic  1.391  0.020  1.391
 1PP  C21  CL2   single    1.722  0.020  1.722
 1PP  C21  C22   aromatic  1.384  0.020  1.384
 1PP  C22  C23   aromatic  1.386  0.020  1.386
 1PP  C22  H22   single    0.930  0.020  1.080
 1PP  C23  C24   aromatic  1.384  0.020  1.384
 1PP  C23  H23   single    0.930  0.020  1.080
 1PP  C24  H24   single    0.930  0.020  1.080
 1PP  N16  C11   single    1.384  0.020  1.384
 1PP  N16  H16   single    0.860  0.020  1.020
 1PP  C11  C10   aromatic  1.371  0.020  1.371
 1PP  C11  N7    aromatic  1.359  0.020  1.359
 1PP  C10  C9    aromatic  1.412  0.020  1.412
 1PP  C10  H10   single    0.930  0.020  1.080
 1PP  C9   C12   single    1.506  0.020  1.506
 1PP  C9   N8    aromatic  1.316  0.020  1.316
 1PP  C12  C15   single    1.534  0.020  1.534
 1PP  C12  C14   single    1.528  0.020  1.528
 1PP  C12  C13   single    1.533  0.020  1.533
 1PP  C15  H151  single    0.970  0.020  1.090
 1PP  C15  H152  single    0.970  0.020  1.090
 1PP  C15  H153  single    0.970  0.020  1.090
 1PP  C14  H141  single    0.970  0.020  1.090
 1PP  C14  H142  single    0.970  0.020  1.090
 1PP  C14  H143  single    0.970  0.020  1.090
 1PP  C13  H131  single    0.970  0.020  1.090
 1PP  C13  H132  single    0.970  0.020  1.090
 1PP  C13  H133  single    0.970  0.020  1.090
 1PP  N8   N7    aromatic  1.342  0.020  1.342
 1PP  N7   C5    single    1.411  0.020  1.411
 1PP  C5   C6    aromatic  1.391  0.020  1.391
 1PP  C5   C4    aromatic  1.391  0.020  1.391
 1PP  C6   C1    aromatic  1.386  0.020  1.386
 1PP  C6   H6    single    0.930  0.020  1.080
 1PP  C4   C3    aromatic  1.388  0.020  1.388
 1PP  C4   H4    single    0.930  0.020  1.080
 1PP  C3   C2    aromatic  1.388  0.020  1.388
 1PP  C3   H3    single    0.930  0.020  1.080
 1PP  C2   C1    aromatic  1.389  0.020  1.389
 1PP  C2   H2    single    0.930  0.020  1.080
 1PP  C1   H1    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
 1PP  N16   C17  N18   112.69  3.000
 1PP  N16   C17  O27   123.32  3.000
 1PP  N18   C17  O27   123.99  3.000
 1PP  H18   N18  C19   116.79  3.000
 1PP  H18   N18  C17   118.55  3.000
 1PP  C19   N18  C17   123.77  3.000
 1PP  C24   C19  C20   118.80  3.000
 1PP  C24   C19  N18   121.68  3.000
 1PP  C20   C19  N18   119.49  3.000
 1PP  C21   C20  CL1   120.23  3.000
 1PP  C21   C20  C19   120.25  3.000
 1PP  CL1   C20  C19   119.52  3.000
 1PP  C22   C21  CL2   119.36  3.000
 1PP  C22   C21  C20   120.56  3.000
 1PP  CL2   C21  C20   120.08  3.000
 1PP  H22   C22  C23   120.91  3.000
 1PP  H22   C22  C21   119.98  3.000
 1PP  C23   C22  C21   119.10  3.000
 1PP  H23   C23  C24   119.56  3.000
 1PP  H23   C23  C22   119.53  3.000
 1PP  C24   C23  C22   120.90  3.000
 1PP  H24   C24  C23   119.83  3.000
 1PP  H24   C24  C19   119.79  3.000
 1PP  C23   C24  C19   120.38  3.000
 1PP  H16   N16  C11   117.49  3.000
 1PP  H16   N16  C17   119.75  3.000
 1PP  C11   N16  C17   122.63  3.000
 1PP  N7    C11  C10   106.84  3.000
 1PP  N7    C11  N16   121.35  3.000
 1PP  C10   C11  N16   131.76  3.000
 1PP  H10   C10  C9    128.40  3.000
 1PP  H10   C10  C11   126.91  3.000
 1PP  C9    C10  C11   104.69  3.000
 1PP  N8    C9   C12   122.15  3.000
 1PP  N8    C9   C10   110.91  3.000
 1PP  C12   C9   C10   126.93  3.000
 1PP  C13   C12  C14   109.38  3.000
 1PP  C13   C12  C15   109.17  3.000
 1PP  C14   C12  C15   109.22  3.000
 1PP  C13   C12  C9    109.32  3.000
 1PP  C14   C12  C9    111.10  3.000
 1PP  C15   C12  C9    108.61  3.000
 1PP  H153  C15  H152  107.66  3.000
 1PP  H153  C15  H151  107.75  3.000
 1PP  H152  C15  H151  107.96  3.000
 1PP  H153  C15  C12   111.66  3.000
 1PP  H152  C15  C12   110.43  3.000
 1PP  H151  C15  C12   111.23  3.000
 1PP  H143  C14  H142  107.76  3.000
 1PP  H143  C14  H141  107.80  3.000
 1PP  H142  C14  H141  107.85  3.000
 1PP  H143  C14  C12   111.77  3.000
 1PP  H142  C14  C12   109.68  3.000
 1PP  H141  C14  C12   111.82  3.000
 1PP  H133  C13  H132  107.96  3.000
 1PP  H133  C13  H131  107.86  3.000
 1PP  H132  C13  H131  107.59  3.000
 1PP  H133  C13  C12   111.37  3.000
 1PP  H132  C13  C12   110.12  3.000
 1PP  H131  C13  C12   111.79  3.000
 1PP  N7    N8   C9    106.10  3.000
 1PP  C5    N7   N8    119.83  3.000
 1PP  C5    N7   C11   128.70  3.000
 1PP  N8    N7   C11   111.43  3.000
 1PP  C4    C5   C6    120.39  3.000
 1PP  C4    C5   N7    120.40  3.000
 1PP  C6    C5   N7    119.20  3.000
 1PP  H6    C6   C1    120.44  3.000
 1PP  H6    C6   C5    119.99  3.000
 1PP  C1    C6   C5    119.57  3.000
 1PP  H4    C4   C3    119.89  3.000
 1PP  H4    C4   C5    120.58  3.000
 1PP  C3    C4   C5    119.52  3.000
 1PP  H3    C3   C2    120.25  3.000
 1PP  H3    C3   C4    119.31  3.000
 1PP  C2    C3   C4    120.43  3.000
 1PP  H2    C2   C1    120.18  3.000
 1PP  H2    C2   C3    120.17  3.000
 1PP  C1    C2   C3    119.65  3.000
 1PP  H1    C1   C2    120.15  3.000
 1PP  H1    C1   C6    119.41  3.000
 1PP  C2    C1   C6    120.43  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
 1PP  CONST_01  C22   C21  C20  C19    0.00   0.0  0
 1PP  CONST_02  C22   C23  C24  C19    0.00   0.0  0
 1PP  CONST_03  C23   C24  C19  C20    0.00   0.0  0
 1PP  CONST_04  C23   C22  C21  C20    0.00   0.0  0
 1PP  CONST_05  C24   C19  C20  C21    0.00   0.0  0
 1PP  CONST_06  C24   C23  C22  C21    0.00   0.0  0
 1PP  CONST_07  N8    C9   C10  C11    0.00   0.0  0
 1PP  CONST_08  C9    N8   N7   C11    0.00   0.0  0
 1PP  CONST_11  N8    N7   C11  C10    0.00   0.0  0
 1PP  CONST_12  C5    N7   C11  C10  180.00   0.0  0
 1PP  CONST_13  N7    N8   C9   C10    0.00   0.0  0
 1PP  CONST_14  N7    C11  C10  C9     0.00   0.0  0
 1PP  CONST_15  C5    N7   N8   C9   180.00   0.0  0
 1PP  CONST_18  C1    C6   C5   N7   180.00   0.0  0
 1PP  CONST_19  C3    C4   C5   N7   180.00   0.0  0
 1PP  CONST_20  C2    C1   C6   C5     0.00   0.0  0
 1PP  CONST_21  C2    C3   C4   C5     0.00   0.0  0
 1PP  CONST_22  C3    C4   C5   C6     0.00   0.0  0
 1PP  CONST_23  C3    C2   C1   C6     0.00   0.0  0
 1PP  CONST_24  C1    C6   C5   C4     0.00   0.0  0
 1PP  CONST_25  C1    C2   C3   C4     0.00   0.0  0
 1PP  CONST_26  C21   C20  C19  N18  180.00   0.0  0
 1PP  CONST_27  C23   C24  C19  N18  180.00   0.0  0
 1PP  CONST_28  CL2   C21  C20  C19  180.00   0.0  0
 1PP  CONST_29  C24   C19  C20  CL1  180.00   0.0  0
 1PP  CONST_30  C22   C21  C20  CL1  180.00   0.0  0
 1PP  CONST_31  C23   C22  C21  CL2  180.00   0.0  0
 1PP  CONST_32  C9    C10  C11  N16  180.00   0.0  0
 1PP  CONST_33  N8    N7   C11  N16  180.00   0.0  0
 1PP  CONST_34  C5    N7   C11  N16    0.00   0.0  0
 1PP  CONST_35  C12   C9   C10  C11  180.00   0.0  0
 1PP  CONST_36  N7    N8   C9   C12  180.00   0.0  0
 1PP  CONST_37  H23   C23  C24  C19  180.00   0.0  0
 1PP  CONST_38  H24   C24  C19  C20  180.00   0.0  0
 1PP  CONST_39  H22   C22  C21  C20  180.00   0.0  0
 1PP  CONST_40  H10   C10  C9   N8   180.00   0.0  0
 1PP  CONST_41  H6    C6   C5   N7     0.00   0.0  0
 1PP  CONST_42  H4    C4   C5   N7     0.00   0.0  0
 1PP  CONST_43  H1    C1   C6   C5   180.00   0.0  0
 1PP  CONST_44  H3    C3   C4   C5   180.00   0.0  0
 1PP  CONST_45  H2    C2   C1   C6   180.00   0.0  0
 1PP  CONST_52  C19   N18  C17  O27    0.00   0.0  0
 1PP  CONST_53  C11   N16  C17  O27    0.00   0.0  0
 1PP  CONST_54  C11   N16  C17  N18  180.00   0.0  0
 1PP  CONST_55  N16   C17  N18  C19  180.00   0.0  0
 1PP  Var_01    C15   C12  C9   C10   65.72  30.0  2
 1PP  Var_02    H151  C15  C12  C9    60.87  30.0  3
 1PP  Var_03    H141  C14  C12  C9    60.58  30.0  3
 1PP  Var_04    H131  C13  C12  C9    59.11  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
 1PP  plan-1  N16  0.020
 1PP  plan-1  C11  0.020
 1PP  plan-1  C10  0.020
 1PP  plan-1  C9   0.020
 1PP  plan-1  C12  0.020
 1PP  plan-1  N8   0.020
 1PP  plan-1  N7   0.020
 1PP  plan-1  C5   0.020
 1PP  plan-1  H10  0.020
 1PP  plan-2  N18  0.020
 1PP  plan-2  C19  0.020
 1PP  plan-2  C20  0.020
 1PP  plan-2  CL1  0.020
 1PP  plan-2  C21  0.020
 1PP  plan-2  CL2  0.020
 1PP  plan-2  C22  0.020
 1PP  plan-2  C23  0.020
 1PP  plan-2  C24  0.020
 1PP  plan-2  H22  0.020
 1PP  plan-2  H23  0.020
 1PP  plan-2  H24  0.020
 1PP  plan-3  N7   0.020
 1PP  plan-3  C5   0.020
 1PP  plan-3  C6   0.020
 1PP  plan-3  C4   0.020
 1PP  plan-3  C3   0.020
 1PP  plan-3  C2   0.020
 1PP  plan-3  C1   0.020
 1PP  plan-3  H6   0.020
 1PP  plan-3  H4   0.020
 1PP  plan-3  H3   0.020
 1PP  plan-3  H2   0.020
 1PP  plan-3  H1   0.020
 1PP  plan-4  O27  0.020
 1PP  plan-4  C17  0.020
 1PP  plan-4  N18  0.020
 1PP  plan-4  C19  0.020
 1PP  plan-4  N16  0.020
 1PP  plan-4  C11  0.020
 1PP  plan-4  H18  0.020
 1PP  plan-4  H16  0.020

