# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 06:28:55 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)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
 FUI  FUI  "N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea"
  ligand  48  27  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUI
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
 FUI  C21   C   CR16  0  -0.355  86.9540  116.0683   98.1675
 FUI  C01   C   CR16  0  -0.246  78.2409  114.8077   94.6075
 FUI  C02   C   CR16  0  -0.257  77.4359  114.8592   93.4797
 FUI  C03   C   CR16  0  -0.245  76.6829  115.9957   93.2106
 FUI  C04   C   CR16  0  -0.256  76.7276  117.0787   94.0777
 FUI  C05   C   CR16  0  -0.279  77.5183  117.0270   95.2173
 FUI  C06   C   CR6   0   0.299  78.2777  115.8947   95.4741
 FUI  C08   C   CR5   0   0.540  80.3788  116.4222   96.6654
 FUI  C09   C   CR5   0  -0.106  81.0150  115.7382   97.7600
 FUI  C10   C   CR5   0   0.530  80.1484  114.8019   98.2505
 FUI  C13   C   CH1   0  -0.354  80.3375  113.8552   99.3965
 FUI  C14   C   CH3   0  -0.643  80.2837  114.6058  100.7285
 FUI  C15   C   CH3   0  -0.649  81.6276  113.0445   99.2602
 FUI  C18   C   C     0   0.718  83.3794  115.5445   97.4027
 FUI  C20   C   CR6   0   0.386  85.8653  115.6390   97.4007
 FUI  C22   C   CR16  0  -0.200  88.2549  115.8117   97.7774
 FUI  C23   C   CR6   0  -0.061  88.4883  115.1113   96.6044
 FUI  C24   C   CR16  0  -0.200  87.4267  114.6878   95.8250
 FUI  C25   C   CR16  0  -0.321  86.1204  114.9492   96.2133
 FUI  N07   N   NR5   0  -0.452  79.1110  115.8713   96.6158
 FUI  N11   N   NR5   0  -0.352  79.0007  114.8345   97.5240
 FUI  N17   N   NH1   0  -0.777  82.3303  115.9737   98.1649
 FUI  N19   N   NH1   0  -0.790  84.5980  115.9426   97.8885
 FUI  O16   O   O     0  -0.496  80.7988  117.2699   95.8891
 FUI  O27   O   O     0  -0.492  83.2281  114.8602   96.4068
 FUI  CL26  CL  CL    0  -0.139  90.1163  114.7664   96.1141
 FUI  H1    H   HCR6  0   0.277  86.7826  116.6146   99.0875
 FUI  H2    H   HCR6  0   0.269  78.8394  113.9300   94.8170
 FUI  H3    H   HCR6  0   0.264  77.4033  114.0128   92.8063
 FUI  H4    H   HCR6  0   0.262  76.0635  116.0363   92.3242
 FUI  H5    H   HCR6  0   0.263  76.1378  117.9625   93.8736
 FUI  H6    H   HCR6  0   0.266  77.5397  117.8571   95.9111
 FUI  H7    H   HCH3  0   0.273  77.7179  113.8142   98.8042
 FUI  H8    H   HCH3  0   0.257  77.2503  115.4960   98.4959
 FUI  H9    H   HCH3  0   0.268  77.0138  114.2439   97.2562
 FUI  H10   H   HCH1  0   0.265  79.5154  113.1368   99.3830
 FUI  H11   H   HCH3  0   0.240  80.3417  113.8996  101.5571
 FUI  H12   H   HCH3  0   0.230  81.1187  115.3016  100.8203
 FUI  H13   H   HCH3  0   0.239  79.3577  115.1716  100.8356
 FUI  H14   H   HCH3  0   0.241  81.6292  112.2433   99.9997
 FUI  H15   H   HCH3  0   0.237  81.7140  112.5890   98.2739
 FUI  H16   H   HCH3  0   0.233  82.5107  113.6568   99.4333
 FUI  H17   H   HCR6  0   0.278  89.0769  116.1547   98.3910
 FUI  H18   H   HCR6  0   0.276  87.6047  114.1460   94.9057
 FUI  H19   H   HCR6  0   0.287  85.3149  114.6101   95.5843
 FUI  H20   H   HNH1  0   0.402  82.4879  116.6224   98.9216
 FUI  H21   H   HNH1  0   0.413  84.5970  116.4692   98.7494
 FUI  C12   C   CH3   0  -0.542  77.6696  114.5925   98.0506

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
 FUI  C02   C03  aromatic  1.390  0.020  1.390
 FUI  C02   C01  aromatic  1.387  0.020  1.387
 FUI  C03   C04  aromatic  1.388  0.020  1.388
 FUI  C01   C06  aromatic  1.391  0.020  1.391
 FUI  C04   C05  aromatic  1.388  0.020  1.388
 FUI  CL26  C23  single    1.735  0.020  1.735
 FUI  C06   C05  aromatic  1.387  0.020  1.387
 FUI  C06   N07  single    1.414  0.020  1.414
 FUI  C24   C23  aromatic  1.383  0.020  1.383
 FUI  C24   C25  aromatic  1.388  0.020  1.388
 FUI  O16   C08  double    1.224  0.020  1.224
 FUI  C23   C22  aromatic  1.386  0.020  1.386
 FUI  C25   C20  aromatic  1.397  0.020  1.397
 FUI  N07   C08  single    1.383  0.020  1.383
 FUI  N07   N11  single    1.383  0.020  1.383
 FUI  C08   C09  single    1.439  0.020  1.439
 FUI  O27   C18  double    1.218  0.020  1.218
 FUI  C22   C21  aromatic  1.382  0.020  1.382
 FUI  C20   C21  aromatic  1.399  0.020  1.399
 FUI  C20   N19  single    1.391  0.020  1.391
 FUI  N11   C12  single    1.452  0.020  1.452
 FUI  N11   C10  single    1.359  0.020  1.359
 FUI  C18   N19  single    1.371  0.020  1.371
 FUI  C18   N17  single    1.366  0.020  1.366
 FUI  C09   C10  double    1.367  0.020  1.367
 FUI  C09   N17  single    1.396  0.020  1.396
 FUI  C10   C13  single    1.498  0.020  1.498
 FUI  C15   C13  single    1.530  0.020  1.530
 FUI  C13   C14  single    1.530  0.020  1.530
 FUI  C21   H1   single    0.930  0.020  1.080
 FUI  C01   H2   single    0.930  0.020  1.080
 FUI  C02   H3   single    0.930  0.020  1.080
 FUI  C03   H4   single    0.930  0.020  1.080
 FUI  C04   H5   single    0.930  0.020  1.080
 FUI  C05   H6   single    0.930  0.020  1.080
 FUI  C12   H7   single    0.970  0.020  1.090
 FUI  C12   H8   single    0.970  0.020  1.090
 FUI  C12   H9   single    0.970  0.020  1.090
 FUI  C13   H10  single    0.970  0.020  1.090
 FUI  C14   H11  single    0.970  0.020  1.090
 FUI  C14   H12  single    0.970  0.020  1.090
 FUI  C14   H13  single    0.970  0.020  1.090
 FUI  C15   H14  single    0.970  0.020  1.090
 FUI  C15   H15  single    0.970  0.020  1.090
 FUI  C15   H16  single    0.970  0.020  1.090
 FUI  C22   H17  single    0.930  0.020  1.080
 FUI  C24   H18  single    0.930  0.020  1.080
 FUI  C25   H19  single    0.930  0.020  1.080
 FUI  N17   H20  single    0.860  0.020  1.020
 FUI  N19   H21  single    0.860  0.020  1.020

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
 FUI  H1    C21  C22  118.82  3.000
 FUI  H1    C21  C20  119.79  3.000
 FUI  C22   C21  C20  121.39  3.000
 FUI  H2    C01  C06  119.89  3.000
 FUI  H2    C01  C02  120.56  3.000
 FUI  C06   C01  C02  119.55  3.000
 FUI  H3    C02  C03  120.19  3.000
 FUI  H3    C02  C01  119.64  3.000
 FUI  C03   C02  C01  120.16  3.000
 FUI  H4    C03  C04  120.06  3.000
 FUI  H4    C03  C02  119.96  3.000
 FUI  C04   C03  C02  119.99  3.000
 FUI  H5    C04  C05  119.73  3.000
 FUI  H5    C04  C03  120.13  3.000
 FUI  C05   C04  C03  120.14  3.000
 FUI  H6    C05  C06  119.77  3.000
 FUI  H6    C05  C04  120.61  3.000
 FUI  C06   C05  C04  119.62  3.000
 FUI  N07   C06  C05  119.05  3.000
 FUI  N07   C06  C01  120.39  3.000
 FUI  C05   C06  C01  120.54  3.000
 FUI  O16   C08  N07  124.59  3.000
 FUI  N07   C08  C09  104.08  3.000
 FUI  O16   C08  C09  131.30  3.000
 FUI  N17   C09  C10  127.50  3.000
 FUI  N17   C09  C08  123.84  3.000
 FUI  C10   C09  C08  108.56  3.000
 FUI  N11   C10  C13  122.05  3.000
 FUI  C13   C10  C09  128.85  3.000
 FUI  N11   C10  C09  109.10  3.000
 FUI  H10   C13  C15  106.57  3.000
 FUI  H10   C13  C14  107.88  3.000
 FUI  C15   C13  C14  111.54  3.000
 FUI  H10   C13  C10  108.14  3.000
 FUI  C14   C13  C10  110.57  3.000
 FUI  C15   C13  C10  111.91  3.000
 FUI  H13   C14  H12  108.10  3.000
 FUI  H13   C14  H11  107.86  3.000
 FUI  H12   C14  H11  107.97  3.000
 FUI  H13   C14  C13  111.71  3.000
 FUI  H12   C14  C13  111.06  3.000
 FUI  H11   C14  C13  110.00  3.000
 FUI  H16   C15  H15  108.34  3.000
 FUI  H16   C15  H14  107.72  3.000
 FUI  H15   C15  H14  107.85  3.000
 FUI  H16   C15  C13  111.84  3.000
 FUI  H15   C15  C13  111.65  3.000
 FUI  H14   C15  C13  109.28  3.000
 FUI  O27   C18  N19  124.29  3.000
 FUI  N19   C18  N17  113.19  3.000
 FUI  O27   C18  N17  122.51  3.000
 FUI  N19   C20  C25  124.90  3.000
 FUI  N19   C20  C21  116.72  3.000
 FUI  C25   C20  C21  118.38  3.000
 FUI  H17   C22  C23  120.82  3.000
 FUI  H17   C22  C21  119.76  3.000
 FUI  C23   C22  C21  119.42  3.000
 FUI  CL26  C23  C24  120.00  3.000
 FUI  C24   C23  C22  120.15  3.000
 FUI  CL26  C23  C22  119.85  3.000
 FUI  H18   C24  C25  119.14  3.000
 FUI  H18   C24  C23  120.39  3.000
 FUI  C25   C24  C23  120.47  3.000
 FUI  H19   C25  C24  118.78  3.000
 FUI  H19   C25  C20  121.03  3.000
 FUI  C24   C25  C20  120.19  3.000
 FUI  N11   N07  C08  110.38  3.000
 FUI  N11   N07  C06  119.72  3.000
 FUI  C08   N07  C06  124.24  3.000
 FUI  N07   N11  C12  115.87  3.000
 FUI  C12   N11  C10  125.21  3.000
 FUI  N07   N11  C10  107.57  3.000
 FUI  H20   N17  C18  120.03  3.000
 FUI  H20   N17  C09  118.24  3.000
 FUI  C18   N17  C09  120.58  3.000
 FUI  H21   N19  C20  114.45  3.000
 FUI  H21   N19  C18  116.93  3.000
 FUI  C20   N19  C18  128.46  3.000
 FUI  H9    C12  H8   109.38  3.000
 FUI  H9    C12  H7   107.72  3.000
 FUI  H8    C12  H7   109.13  3.000
 FUI  H9    C12  N11  109.96  3.000
 FUI  H8    C12  N11  111.25  3.000
 FUI  H7    C12  N11  109.32  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
 FUI  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 FUI  CONST_02  C24   C25  C20  C21     0.00   0.0  0
 FUI  CONST_03  C04   C03  C02  C01     0.00   0.0  0
 FUI  CONST_04  C04   C05  C06  C01     0.00   0.0  0
 FUI  CONST_05  C05   C04  C03  C02     0.00   0.0  0
 FUI  CONST_06  C05   C06  C01  C02     0.00   0.0  0
 FUI  CONST_07  C06   C01  C02  C03     0.00   0.0  0
 FUI  CONST_08  C06   C05  C04  C03     0.00   0.0  0
 FUI  CONST_09  C23   C24  C25  C20     0.00   0.0  0
 FUI  CONST_10  C23   C22  C21  C20     0.00   0.0  0
 FUI  CONST_11  C25   C24  C23  C22     0.00   0.0  0
 FUI  CONST_12  C25   C20  C21  C22     0.00   0.0  0
 FUI  CONST_13  N07   C06  C01  C02   180.00   0.0  0
 FUI  CONST_14  N07   C06  C05  C04   180.00   0.0  0
 FUI  CONST_16  N11   N07  C08  C09     0.00   0.0  0
 FUI  CONST_17  CL26  C23  C22  C21   180.00   0.0  0
 FUI  CONST_18  N19   C20  C21  C22   180.00   0.0  0
 FUI  CONST_19  N19   C20  C25  C24   180.00   0.0  0
 FUI  CONST_20  CL26  C23  C24  C25   180.00   0.0  0
 FUI  CONST_22  O16   C08  N07  N11   180.00   0.0  0
 FUI  CONST_23  H19   C25  C20  C21   180.00   0.0  0
 FUI  CONST_24  H4    C03  C02  C01   180.00   0.0  0
 FUI  CONST_25  H6    C05  C06  C01   180.00   0.0  0
 FUI  CONST_26  H5    C04  C03  C02   180.00   0.0  0
 FUI  CONST_27  H2    C01  C02  C03   180.00   0.0  0
 FUI  CONST_28  H6    C05  C04  C03   180.00   0.0  0
 FUI  CONST_29  H3    C02  C03  C04   180.00   0.0  0
 FUI  CONST_30  H4    C03  C04  C05   180.00   0.0  0
 FUI  CONST_31  H2    C01  C06  C05   180.00   0.0  0
 FUI  CONST_32  H3    C02  C01  C06   180.00   0.0  0
 FUI  CONST_33  H5    C04  C05  C06   180.00   0.0  0
 FUI  CONST_34  H18   C24  C25  C20   180.00   0.0  0
 FUI  CONST_35  H17   C22  C21  C20   180.00   0.0  0
 FUI  CONST_36  H18   C24  C23  C22   180.00   0.0  0
 FUI  CONST_37  H19   C25  C24  C23   180.00   0.0  0
 FUI  CONST_38  H1    C21  C22  C23   180.00   0.0  0
 FUI  CONST_39  H17   C22  C23  C24   180.00   0.0  0
 FUI  CONST_40  H1    C21  C20  C25   180.00   0.0  0
 FUI  CONST_41  H2    C01  C06  N07     0.00   0.0  0
 FUI  CONST_42  H6    C05  C06  N07     0.00   0.0  0
 FUI  CONST_43  C18   N19  C20  C21   180.00   0.0  0
 FUI  CONST_44  C25   C20  N19  C18     0.00   0.0  0
 FUI  CONST_45  H21   N19  C20  C21     0.00   0.0  0
 FUI  CONST_46  H21   N19  C20  C25   180.00   0.0  0
 FUI  CONST_47  O27   C18  N17  C09     0.00   0.0  0
 FUI  CONST_48  O27   C18  N19  C20     0.00   0.0  0
 FUI  CONST_49  N17   C18  N19  C20   180.00   0.0  0
 FUI  CONST_50  N19   C18  N17  C09   180.00   0.0  0
 FUI  CONST_51  H21   N19  C18  O27   180.00   0.0  0
 FUI  CONST_52  H20   N17  C18  O27   180.00   0.0  0
 FUI  CONST_53  H21   N19  C18  N17     0.00   0.0  0
 FUI  CONST_54  H20   N17  C18  N19     0.00   0.0  0
 FUI  Var_01    C08   N07  C06  C01    95.89  30.0  2
 FUI  Var_02    N11   N07  C06  C01   -54.98  30.0  2
 FUI  Var_03    C08   N07  C06  C05   -82.85  30.0  2
 FUI  Var_04    N11   N07  C06  C05   126.27  30.0  2
 FUI  Var_05    C10   N11  N07  C06   160.52  30.0  1
 FUI  Var_06    C10   N11  N07  C08     5.93  30.0  1
 FUI  Var_07    N11   C10  C09  C08     0.75  30.0  1
 FUI  Var_08    N07   N11  C10  C09    -4.01  30.0  1
 FUI  Var_09    N07   C08  C09  C10     2.76  30.0  1
 FUI  Var_10    C12   N11  N07  C06   -53.84  30.0  1
 FUI  Var_11    C12   N11  N07  C08   151.58  30.0  1
 FUI  Var_12    C13   C10  C09  C08  -179.00  30.0  1
 FUI  Var_13    C12   N11  C10  C09  -145.59  30.0  1
 FUI  Var_14    O16   C08  C09  C10  -175.20  30.0  1
 FUI  Var_15    N07   N11  C10  C13   175.76  30.0  1
 FUI  Var_16    N17   C09  C08  N07   179.36  30.0  1
 FUI  Var_17    N17   C09  C10  N11  -175.69  30.0  1
 FUI  Var_18    C18   N17  C09  C08   -72.18  30.0  2
 FUI  Var_19    C15   C13  C10  C09   -52.72  30.0  3
 FUI  Var_20    C14   C13  C10  C09    72.29  30.0  3
 FUI  Var_21    C18   N17  C09  C10   103.75  30.0  2
 FUI  Var_22    C13   C10  N11  C12    34.18  30.0  1
 FUI  Var_23    N17   C09  C10  C13     4.57  30.0  1
 FUI  Var_24    N11   C10  C13  C14  -107.43  30.0  2
 FUI  Var_25    N11   C10  C13  C15   127.56  30.0  2
 FUI  Var_26    O16   C08  C09  N17     1.39  30.0  1
 FUI  Var_27    H20   N17  C09  C08    95.53  30.0  2
 FUI  Var_28    H10   C13  C10  C09  -169.79  30.0  3
 FUI  Var_29    H7    C12  N11  C10   -36.83  30.0  3
 FUI  Var_30    H8    C12  N11  C10    83.76  30.0  3
 FUI  Var_31    H9    C12  N11  C10  -154.90  30.0  3
 FUI  Var_32    H20   N17  C09  C10   -88.54  30.0  2
 FUI  Var_33    H7    C12  N11  N07  -175.65  30.0  3
 FUI  Var_34    H8    C12  N11  N07   -55.06  30.0  3
 FUI  Var_35    H9    C12  N11  N07    66.28  30.0  3
 FUI  Var_36    H10   C13  C10  N11    10.49  30.0  3
 FUI  Var_37    H14   C15  C13  C10  -169.11  30.0  3
 FUI  Var_38    H15   C15  C13  C10   -49.88  30.0  3
 FUI  Var_39    H16   C15  C13  C10    71.71  30.0  3
 FUI  Var_40    H11   C14  C13  C10   175.47  30.0  3
 FUI  Var_41    H12   C14  C13  C10   -65.06  30.0  3
 FUI  Var_42    H13   C14  C13  C10    55.72  30.0  3
 FUI  Var_43    H14   C15  C13  C14    66.42  30.0  3
 FUI  Var_44    H15   C15  C13  C14  -174.35  30.0  3
 FUI  Var_45    H16   C15  C13  C14   -52.76  30.0  3
 FUI  Var_46    H11   C14  C13  C15   -59.32  30.0  3
 FUI  Var_47    H12   C14  C13  C15    60.16  30.0  3
 FUI  Var_48    H13   C14  C13  C15  -179.06  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
 FUI  plan-1  C01   0.020
 FUI  plan-1  C02   0.020
 FUI  plan-1  C03   0.020
 FUI  plan-1  C04   0.020
 FUI  plan-1  C05   0.020
 FUI  plan-1  C06   0.020
 FUI  plan-1  N07   0.020
 FUI  plan-1  H2    0.020
 FUI  plan-1  H3    0.020
 FUI  plan-1  H4    0.020
 FUI  plan-1  H5    0.020
 FUI  plan-1  H6    0.020
 FUI  plan-2  C21   0.020
 FUI  plan-2  C20   0.020
 FUI  plan-2  C22   0.020
 FUI  plan-2  C23   0.020
 FUI  plan-2  C24   0.020
 FUI  plan-2  C25   0.020
 FUI  plan-2  N19   0.020
 FUI  plan-2  CL26  0.020
 FUI  plan-2  H1    0.020
 FUI  plan-2  H17   0.020
 FUI  plan-2  H18   0.020
 FUI  plan-2  H19   0.020
 FUI  plan-3  C09   0.020
 FUI  plan-3  C18   0.020
 FUI  plan-3  C20   0.020
 FUI  plan-3  N17   0.020
 FUI  plan-3  N19   0.020
 FUI  plan-3  O27   0.020
 FUI  plan-3  H20   0.020
 FUI  plan-3  H21   0.020
 FUI  plan-4  C06   0.020
 FUI  plan-4  C08   0.020
 FUI  plan-4  C09   0.020
 FUI  plan-4  N07   0.020
 FUI  plan-4  N11   0.020
 FUI  plan-4  O16   0.020
 FUI  plan-5  C10   0.020
 FUI  plan-5  N07   0.020
 FUI  plan-5  N11   0.020
 FUI  plan-5  C12   0.020

