# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:50:00 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
#
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
 0SQ  0SQ  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  40  20  .  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_0SQ
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
 0SQ  O14  O  O     0  -0.505  -1.7903  -3.5224   0.1546
 0SQ  C12  C  C     0   0.677  -0.5973  -3.3808  -0.0560
 0SQ  N13  N  NH2   0  -0.846   0.2542  -4.4082  -0.2645
 0SQ  N11  N  NH1   0  -0.772   0.0017  -2.1421  -0.1298
 0SQ  C1   C  CR5   0   0.655  -0.6683  -0.9438  -0.0195
 0SQ  C3   C  CR15  0  -0.555  -2.0035  -0.6102   0.0066
 0SQ  C5   C  CR5   0   0.353  -2.0155   0.8020   0.0682
 0SQ  C6   C  CT    0  -0.192  -3.2299   1.6911   0.1132
 0SQ  C9   C  CH3   0  -0.631  -4.0687   1.4566  -1.1491
 0SQ  C8   C  CH3   0  -0.631  -4.0675   1.3376   1.3480
 0SQ  C7   C  CH3   0  -0.636  -2.8310   3.1643   0.1837
 0SQ  N4   N  N     0  -0.321  -0.7965   1.2906   0.0804
 0SQ  N2   N  NR5   0  -0.457   0.0249   0.2224   0.0420
 0SQ  C10  C  CR6   0   0.269   1.4232   0.4126   0.0152
 0SQ  C19  C  CR16  0  -0.286   2.2393  -0.2222   0.9427
 0SQ  C18  C  CR16  0  -0.296   3.6130  -0.0289   0.8957
 0SQ  C17  C  CR6   0   0.100   4.1923   0.8106  -0.0511
 0SQ  C20  C  CH3   0  -0.721   5.6788   1.0016  -0.1133
 0SQ  C15  C  CR16  0  -0.296   3.3516   1.4571  -0.9576
 0SQ  C16  C  CR16  0  -0.253   1.9818   1.2578  -0.9370
 0SQ  H1   H  HNH2  0   0.408  -0.0845  -5.3406  -0.1011
 0SQ  H2   H  HNH2  0   0.406   1.2529  -4.2895  -0.2608
 0SQ  H3   H  HNH1  0   0.415   0.9857  -2.0985  -0.3497
 0SQ  H4   H  HCR5  0   0.268  -2.8434  -1.2786  -0.0286
 0SQ  H5   H  HCH3  0   0.227  -4.4000   0.4199  -1.2275
 0SQ  H6   H  HCH3  0   0.227  -4.9591   2.0890  -1.1349
 0SQ  H7   H  HCH3  0   0.228  -3.5025   1.6956  -2.0511
 0SQ  H8   H  HCH3  0   0.228  -3.4965   1.4779   2.2675
 0SQ  H9   H  HCH3  0   0.227  -4.9509   1.9776   1.4005
 0SQ  H10  H  HCH3  0   0.227  -4.4098   0.3018   1.3220
 0SQ  H11  H  HCH3  0   0.225  -2.2313   3.4658  -0.6758
 0SQ  H12  H  HCH3  0   0.225  -3.7295   3.7840   0.1967
 0SQ  H13  H  HCH3  0   0.225  -2.2591   3.3875   1.0853
 0SQ  H14  H  HCR6  0   0.283   1.8086  -0.8485   1.7140
 0SQ  H15  H  HCR6  0   0.258   4.2396  -0.5306   1.6229
 0SQ  H16  H  HCH3  0   0.252   6.1183   0.3667  -0.8852
 0SQ  H17  H  HCH3  0   0.247   5.9392   2.0310  -0.3576
 0SQ  H18  H  HCH3  0   0.246   6.1565   0.7440   0.8310
 0SQ  H19  H  HCR6  0   0.257   3.7762   2.1215  -1.7010
 0SQ  H20  H  HCR6  0   0.269   1.3450   1.7559  -1.6560

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
 0SQ  N13  C12  single    1.351  0.020  1.351
 0SQ  O14  C12  double    1.220  0.020  1.220
 0SQ  C12  N11  single    1.378  0.020  1.378
 0SQ  N11  C1   single    1.377  0.020  1.377
 0SQ  C19  C18  aromatic  1.388  0.020  1.388
 0SQ  C19  C10  aromatic  1.389  0.020  1.389
 0SQ  C18  C17  aromatic  1.392  0.020  1.392
 0SQ  C1   C3   aromatic  1.376  0.020  1.376
 0SQ  C1   N2   aromatic  1.358  0.020  1.358
 0SQ  C3   C5   aromatic  1.414  0.020  1.414
 0SQ  N2   C10  single    1.411  0.020  1.411
 0SQ  N2   N4   aromatic  1.348  0.020  1.348
 0SQ  C10  C16  aromatic  1.390  0.020  1.390
 0SQ  C7   C6   single    1.528  0.020  1.528
 0SQ  C17  C20  single    1.500  0.020  1.500
 0SQ  C17  C15  aromatic  1.395  0.020  1.395
 0SQ  C5   N4   aromatic  1.313  0.020  1.313
 0SQ  C5   C6   single    1.506  0.020  1.506
 0SQ  C6   C8   single    1.533  0.020  1.533
 0SQ  C6   C9   single    1.534  0.020  1.534
 0SQ  C16  C15  aromatic  1.384  0.020  1.384
 0SQ  N13  H1   single    0.890  0.020  1.040
 0SQ  N13  H2   single    0.890  0.020  1.040
 0SQ  N11  H3   single    0.860  0.020  1.020
 0SQ  C3   H4   single    0.930  0.020  1.080
 0SQ  C9   H5   single    0.970  0.020  1.090
 0SQ  C9   H6   single    0.970  0.020  1.090
 0SQ  C9   H7   single    0.970  0.020  1.090
 0SQ  C8   H8   single    0.970  0.020  1.090
 0SQ  C8   H9   single    0.970  0.020  1.090
 0SQ  C8   H10  single    0.970  0.020  1.090
 0SQ  C7   H11  single    0.970  0.020  1.090
 0SQ  C7   H12  single    0.970  0.020  1.090
 0SQ  C7   H13  single    0.970  0.020  1.090
 0SQ  C19  H14  single    0.930  0.020  1.080
 0SQ  C18  H15  single    0.930  0.020  1.080
 0SQ  C20  H16  single    0.970  0.020  1.090
 0SQ  C20  H17  single    0.970  0.020  1.090
 0SQ  C20  H18  single    0.970  0.020  1.090
 0SQ  C15  H19  single    0.930  0.020  1.080
 0SQ  C16  H20  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
 0SQ  N11  C12  N13  113.68  3.000
 0SQ  N11  C12  O14  122.60  3.000
 0SQ  N13  C12  O14  123.71  3.000
 0SQ  H2   N13  H1   116.32  3.000
 0SQ  H2   N13  C12  122.39  3.000
 0SQ  H1   N13  C12  117.91  3.000
 0SQ  H3   N11  C1   117.01  3.000
 0SQ  H3   N11  C12  118.32  3.000
 0SQ  C1   N11  C12  124.50  3.000
 0SQ  N2   C1   C3   106.63  3.000
 0SQ  N2   C1   N11  120.16  3.000
 0SQ  C3   C1   N11  133.17  3.000
 0SQ  H4   C3   C5   128.06  3.000
 0SQ  H4   C3   C1   127.39  3.000
 0SQ  C5   C3   C1   104.55  3.000
 0SQ  N4   C5   C6   121.91  3.000
 0SQ  C6   C5   C3   126.73  3.000
 0SQ  N4   C5   C3   111.36  3.000
 0SQ  C7   C6   C8   109.13  3.000
 0SQ  C8   C6   C9   109.19  3.000
 0SQ  C7   C6   C9   109.16  3.000
 0SQ  C9   C6   C5   109.04  3.000
 0SQ  C8   C6   C5   109.17  3.000
 0SQ  C7   C6   C5   111.12  3.000
 0SQ  H7   C9   H6   107.87  3.000
 0SQ  H7   C9   H5   107.83  3.000
 0SQ  H6   C9   H5   107.67  3.000
 0SQ  H7   C9   C6   111.28  3.000
 0SQ  H6   C9   C6   110.28  3.000
 0SQ  H5   C9   C6   111.75  3.000
 0SQ  H10  C8   H9   107.67  3.000
 0SQ  H10  C8   H8   107.83  3.000
 0SQ  H9   C8   H8   107.90  3.000
 0SQ  H10  C8   C6   111.78  3.000
 0SQ  H9   C8   C6   110.21  3.000
 0SQ  H8   C8   C6   111.29  3.000
 0SQ  H13  C7   H12  107.80  3.000
 0SQ  H13  C7   H11  107.85  3.000
 0SQ  H12  C7   H11  107.76  3.000
 0SQ  H13  C7   C6   111.86  3.000
 0SQ  H12  C7   C6   109.46  3.000
 0SQ  H11  C7   C6   111.94  3.000
 0SQ  N2   N4   C5   105.69  3.000
 0SQ  C10  N2   N4   119.83  3.000
 0SQ  N4   N2   C1   111.76  3.000
 0SQ  C10  N2   C1   128.36  3.000
 0SQ  C16  C10  C19  119.94  3.000
 0SQ  C16  C10  N2   119.53  3.000
 0SQ  C19  C10  N2   120.52  3.000
 0SQ  H14  C19  C18  119.89  3.000
 0SQ  H14  C19  C10  120.41  3.000
 0SQ  C18  C19  C10  119.69  3.000
 0SQ  H15  C18  C17  119.69  3.000
 0SQ  H15  C18  C19  119.03  3.000
 0SQ  C17  C18  C19  121.26  3.000
 0SQ  C15  C17  C20  120.75  3.000
 0SQ  C15  C17  C18  118.08  3.000
 0SQ  C20  C17  C18  121.17  3.000
 0SQ  H18  C20  H17  108.24  3.000
 0SQ  H18  C20  H16  107.39  3.000
 0SQ  H17  C20  H16  107.13  3.000
 0SQ  H18  C20  C17  111.63  3.000
 0SQ  H17  C20  C17  111.50  3.000
 0SQ  H16  C20  C17  110.74  3.000
 0SQ  H19  C15  C16  119.09  3.000
 0SQ  H19  C15  C17  119.58  3.000
 0SQ  C16  C15  C17  121.32  3.000
 0SQ  H20  C16  C15  120.41  3.000
 0SQ  H20  C16  C10  119.90  3.000
 0SQ  C15  C16  C10  119.69  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
 0SQ  CONST_01  N4   C5   C3   C1     0.00   0.0  0
 0SQ  CONST_04  C5   N4   N2   C1     0.00   0.0  0
 0SQ  CONST_05  C10  N2   C1   C3   180.00   0.0  0
 0SQ  CONST_06  N4   N2   C1   C3     0.00   0.0  0
 0SQ  CONST_07  N2   N4   C5   C3     0.00   0.0  0
 0SQ  CONST_08  N2   C1   C3   C5     0.00   0.0  0
 0SQ  CONST_09  C10  N2   N4   C5   180.00   0.0  0
 0SQ  CONST_12  C18  C19  C10  N2   180.00   0.0  0
 0SQ  CONST_13  C15  C16  C10  N2   180.00   0.0  0
 0SQ  CONST_14  C17  C18  C19  C10    0.00   0.0  0
 0SQ  CONST_15  C17  C15  C16  C10    0.00   0.0  0
 0SQ  CONST_16  C15  C17  C18  C19    0.00   0.0  0
 0SQ  CONST_17  C15  C16  C10  C19    0.00   0.0  0
 0SQ  CONST_18  C16  C10  C19  C18    0.00   0.0  0
 0SQ  CONST_19  C16  C15  C17  C18    0.00   0.0  0
 0SQ  CONST_20  C5   C3   C1   N11  180.00   0.0  0
 0SQ  CONST_21  C10  N2   C1   N11    0.00   0.0  0
 0SQ  CONST_22  N4   N2   C1   N11  180.00   0.0  0
 0SQ  CONST_23  C6   C5   C3   C1   180.00   0.0  0
 0SQ  CONST_24  N2   N4   C5   C6   180.00   0.0  0
 0SQ  CONST_25  C20  C17  C18  C19  180.00   0.0  0
 0SQ  CONST_26  C16  C15  C17  C20  180.00   0.0  0
 0SQ  CONST_27  H4   C3   C5   N4   180.00   0.0  0
 0SQ  CONST_28  H14  C19  C10  N2     0.00   0.0  0
 0SQ  CONST_29  H20  C16  C10  N2     0.00   0.0  0
 0SQ  CONST_30  H15  C18  C19  C10  180.00   0.0  0
 0SQ  CONST_31  H19  C15  C16  C10  180.00   0.0  0
 0SQ  CONST_32  C3   C1   N11  C12    0.00   0.0  0
 0SQ  CONST_33  N2   C1   N11  C12  180.00   0.0  0
 0SQ  CONST_34  H3   N11  C1   C3   180.00   0.0  0
 0SQ  CONST_35  C1   N11  C12  O14    0.00   0.0  0
 0SQ  CONST_36  C1   N11  C12  N13  180.00   0.0  0
 0SQ  CONST_37  H1   N13  C12  O14    0.00   0.0  0
 0SQ  CONST_38  H2   N13  C12  O14  180.00   0.0  0
 0SQ  Var_01    C7   C6   C5   C3   179.66  30.0  2
 0SQ  Var_02    H16  C20  C17  C18   98.22  30.0  2
 0SQ  Var_03    H11  C7   C6   C5    59.56  30.0  3
 0SQ  Var_04    H8   C8   C6   C5    60.00  30.0  3
 0SQ  Var_05    H5   C9   C6   C5    59.99  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
 0SQ  plan-1  N11  0.020
 0SQ  plan-1  C1   0.020
 0SQ  plan-1  C3   0.020
 0SQ  plan-1  C5   0.020
 0SQ  plan-1  C6   0.020
 0SQ  plan-1  N4   0.020
 0SQ  plan-1  N2   0.020
 0SQ  plan-1  C10  0.020
 0SQ  plan-1  H4   0.020
 0SQ  plan-2  N2   0.020
 0SQ  plan-2  C10  0.020
 0SQ  plan-2  C19  0.020
 0SQ  plan-2  C18  0.020
 0SQ  plan-2  C17  0.020
 0SQ  plan-2  C20  0.020
 0SQ  plan-2  C15  0.020
 0SQ  plan-2  C16  0.020
 0SQ  plan-2  H14  0.020
 0SQ  plan-2  H15  0.020
 0SQ  plan-2  H19  0.020
 0SQ  plan-2  H20  0.020
 0SQ  plan-3  O14  0.020
 0SQ  plan-3  C12  0.020
 0SQ  plan-3  N13  0.020
 0SQ  plan-3  N11  0.020
 0SQ  plan-3  C1   0.020
 0SQ  plan-3  H1   0.020
 0SQ  plan-3  H2   0.020
 0SQ  plan-3  H3   0.020

