# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 14:11:53 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)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
 0SR  0SR  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea  ligand  62  29  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0SR
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
 0SR  O28  O  O     0  -0.516  -0.2266  -2.4656  -0.3088
 0SR  C17  C  C     0   0.751  -0.2595  -1.2578  -0.1338
 0SR  N16  N  NH1   0  -0.795   0.8814  -0.4881  -0.0403
 0SR  C10  C  CR5   0   0.652   2.1642  -0.9836  -0.0851
 0SR  C11  C  CR15  0  -0.558   2.6844  -2.2586  -0.0928
 0SR  C9   C  CR5   0   0.350   4.0853  -2.0702  -0.0813
 0SR  C12  C  CT    0  -0.189   5.1352  -3.1498  -0.0865
 0SR  C15  C  CH3   0  -0.634   4.9462  -4.0326   1.1530
 0SR  C14  C  CH3   0  -0.634   4.9591  -4.0078  -1.3451
 0SR  C13  C  CH3   0  -0.637   6.5411  -2.5520  -0.0721
 0SR  N8   N  N     0  -0.321   4.3977  -0.7947  -0.0683
 0SR  N7   N  NR5   0  -0.461   3.2227  -0.1330  -0.0842
 0SR  C4   C  CR6   0   0.265   3.2064   1.2781  -0.0502
 0SR  C2   C  CR16  0  -0.251   3.8773   1.9495   0.9659
 0SR  C6   C  CR16  0  -0.286   2.5350   1.9971  -1.0303
 0SR  C5   C  CR16  0  -0.298   2.5145   3.3841  -0.9737
 0SR  C3   C  CR6   0   0.101   3.1746   4.0749   0.0378
 0SR  C29  C  CH3   0  -0.722   3.1324   5.5723   0.1130
 0SR  C1   C  CR16  0  -0.296   3.8642   3.3331   0.9979
 0SR  N18  N  NH1   0  -0.697  -1.4026  -0.5541  -0.0211
 0SR  C19  C  CH2   0  -0.227  -2.6984  -1.1976  -0.0611
 0SR  C20  C  CH2   0  -0.506  -3.8045  -0.1586   0.0303
 0SR  C21  C  CH2   0  -0.250  -5.1746  -0.8169  -0.0684
 0SR  N22  N  NT    0  -0.428  -6.2596   0.0726   0.2933
 0SR  C27  C  CH2   0  -0.301  -7.5118  -0.6455   0.4425
 0SR  C26  C  CH2   0  -0.189  -8.6048   0.3024   0.8974
 0SR  O24  O  O2    0  -0.486  -8.7670   1.3760  -0.0034
 0SR  C23  C  CH2   0  -0.184  -7.5552   2.0791  -0.1657
 0SR  C25  C  CH2   0  -0.309  -6.4353   1.1717  -0.6392
 0SR  H1   H  HNH1  0   0.417   0.7781   0.5045   0.1111
 0SR  H2   H  HCR5  0   0.267   2.1399  -3.1850  -0.0934
 0SR  H3   H  HCH3  0   0.227   3.9621  -4.5043   1.1639
 0SR  H4   H  HCH3  0   0.227   5.6939  -4.8284   1.1727
 0SR  H5   H  HCH3  0   0.228   5.0470  -3.4524   2.0719
 0SR  H6   H  HCH3  0   0.228   5.0684  -3.4099  -2.2516
 0SR  H7   H  HCH3  0   0.227   5.7071  -4.8030  -1.3731
 0SR  H8   H  HCH3  0   0.227   3.9752  -4.4793  -1.3745
 0SR  H9   H  HCH3  0   0.224   6.7130  -1.9469   0.8189
 0SR  H10  H  HCH3  0   0.225   7.2822  -3.3532  -0.0807
 0SR  H11  H  HCH3  0   0.225   6.7204  -1.9201  -0.9426
 0SR  H12  H  HCR6  0   0.269   4.4036   1.3889   1.7272
 0SR  H13  H  HCR6  0   0.284   2.0440   1.4829  -1.8473
 0SR  H14  H  HCR6  0   0.258   1.9876   3.9334  -1.7443
 0SR  H15  H  HCH3  0   0.252   2.4315   5.9013   0.8826
 0SR  H16  H  HCH3  0   0.248   4.1072   5.9875   0.3690
 0SR  H17  H  HCH3  0   0.246   2.8130   6.0131  -0.8302
 0SR  H18  H  HCR6  0   0.257   4.3904   3.8473   1.7933
 0SR  H19  H  HNH1  0   0.403  -1.3724   0.4372   0.1559
 0SR  H20  H  HCH2  0   0.233  -2.8010  -1.7689  -0.9877
 0SR  H21  H  HCH2  0   0.232  -2.7967  -1.9093   0.7640
 0SR  H22  H  HCH2  0   0.237  -3.7353   0.3751   0.9826
 0SR  H23  H  HCH2  0   0.242  -3.6692   0.5784  -0.7653
 0SR  H24  H  HCH2  0   0.195  -5.3083  -1.2365  -1.0807
 0SR  H25  H  HCH2  0   0.230  -5.2044  -1.6650   0.6228
 0SR  H27  H  HCH2  0   0.195  -7.8203  -1.1353  -0.4976
 0SR  H28  H  HCH2  0   0.241  -7.3916  -1.4319   1.1919
 0SR  H29  H  HCH2  0   0.236  -9.5587  -0.2241   0.9555
 0SR  H30  H  HCH2  0   0.199  -8.3639   0.6785   1.9020
 0SR  H31  H  HCH2  0   0.236  -7.7305   2.8703  -0.8962
 0SR  H32  H  HCH2  0   0.199  -7.2578   2.5526   0.7810
 0SR  H33  H  HCH2  0   0.245  -5.5203   1.7642  -0.6982
 0SR  H34  H  HCH2  0   0.196  -6.6556   0.8088  -1.6587

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
 0SR  C23  O24  single    1.410  0.020  1.410
 0SR  C23  C25  single    1.517  0.020  1.517
 0SR  O24  C26  single    1.411  0.020  1.411
 0SR  C25  N22  single    1.452  0.020  1.452
 0SR  C26  C27  single    1.517  0.020  1.517
 0SR  N22  C27  single    1.451  0.020  1.451
 0SR  N22  C21  single    1.449  0.020  1.449
 0SR  C21  C20  single    1.523  0.020  1.523
 0SR  C20  C19  single    1.520  0.020  1.520
 0SR  C19  N18  single    1.447  0.020  1.447
 0SR  N18  C17  single    1.347  0.020  1.347
 0SR  O28  C17  double    1.221  0.020  1.221
 0SR  C17  N16  single    1.379  0.020  1.379
 0SR  N16  C10  single    1.376  0.020  1.376
 0SR  C6   C5   aromatic  1.388  0.020  1.388
 0SR  C6   C4   aromatic  1.389  0.020  1.389
 0SR  C5   C3   aromatic  1.391  0.020  1.391
 0SR  C10  C11  aromatic  1.377  0.020  1.377
 0SR  C10  N7   aromatic  1.358  0.020  1.358
 0SR  C11  C9   aromatic  1.414  0.020  1.414
 0SR  N7   C4   single    1.412  0.020  1.412
 0SR  N7   N8   aromatic  1.349  0.020  1.349
 0SR  C15  C12  single    1.533  0.020  1.533
 0SR  C4   C2   aromatic  1.390  0.020  1.390
 0SR  C3   C29  single    1.500  0.020  1.500
 0SR  C3   C1   aromatic  1.396  0.020  1.396
 0SR  C9   N8   aromatic  1.313  0.020  1.313
 0SR  C9   C12  single    1.506  0.020  1.506
 0SR  C12  C14  single    1.533  0.020  1.533
 0SR  C12  C13  single    1.528  0.020  1.528
 0SR  C2   C1   aromatic  1.384  0.020  1.384
 0SR  N16  H1   single    0.860  0.020  1.020
 0SR  C11  H2   single    0.930  0.020  1.080
 0SR  C15  H3   single    0.970  0.020  1.090
 0SR  C15  H4   single    0.970  0.020  1.090
 0SR  C15  H5   single    0.970  0.020  1.090
 0SR  C14  H6   single    0.970  0.020  1.090
 0SR  C14  H7   single    0.970  0.020  1.090
 0SR  C14  H8   single    0.970  0.020  1.090
 0SR  C13  H9   single    0.970  0.020  1.090
 0SR  C13  H10  single    0.970  0.020  1.090
 0SR  C13  H11  single    0.970  0.020  1.090
 0SR  C2   H12  single    0.930  0.020  1.080
 0SR  C6   H13  single    0.930  0.020  1.080
 0SR  C5   H14  single    0.930  0.020  1.080
 0SR  C29  H15  single    0.970  0.020  1.090
 0SR  C29  H16  single    0.970  0.020  1.090
 0SR  C29  H17  single    0.970  0.020  1.090
 0SR  C1   H18  single    0.930  0.020  1.080
 0SR  N18  H19  single    0.860  0.020  1.020
 0SR  C19  H20  single    0.970  0.020  1.090
 0SR  C19  H21  single    0.970  0.020  1.090
 0SR  C20  H22  single    0.970  0.020  1.090
 0SR  C20  H23  single    0.970  0.020  1.090
 0SR  C21  H24  single    0.970  0.020  1.090
 0SR  C21  H25  single    0.970  0.020  1.090
 0SR  C27  H27  single    0.970  0.020  1.090
 0SR  C27  H28  single    0.970  0.020  1.090
 0SR  C26  H29  single    0.970  0.020  1.090
 0SR  C26  H30  single    0.970  0.020  1.090
 0SR  C23  H31  single    0.970  0.020  1.090
 0SR  C23  H32  single    0.970  0.020  1.090
 0SR  C25  H33  single    0.970  0.020  1.090
 0SR  C25  H34  single    0.970  0.020  1.090

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
 0SR  N18  C17  N16  113.87  3.000
 0SR  N16  C17  O28  122.65  3.000
 0SR  N18  C17  O28  123.48  3.000
 0SR  H1   N16  C10  117.04  3.000
 0SR  H1   N16  C17  118.31  3.000
 0SR  C10  N16  C17  124.60  3.000
 0SR  N7   C10  C11  106.59  3.000
 0SR  N7   C10  N16  120.07  3.000
 0SR  C11  C10  N16  133.30  3.000
 0SR  H2   C11  C9   128.10  3.000
 0SR  H2   C11  C10  127.36  3.000
 0SR  C9   C11  C10  104.53  3.000
 0SR  N8   C9   C12  122.04  3.000
 0SR  C12  C9   C11  126.53  3.000
 0SR  N8   C9   C11  111.42  3.000
 0SR  C13  C12  C14  109.41  3.000
 0SR  C13  C12  C15  109.33  3.000
 0SR  C14  C12  C15  109.10  3.000
 0SR  C13  C12  C9   111.16  3.000
 0SR  C14  C12  C9   108.90  3.000
 0SR  C15  C12  C9   108.91  3.000
 0SR  H5   C15  H4   108.00  3.000
 0SR  H5   C15  H3   107.74  3.000
 0SR  H4   C15  H3   107.59  3.000
 0SR  H5   C15  C12  111.29  3.000
 0SR  H4   C15  C12  110.47  3.000
 0SR  H3   C15  C12  111.59  3.000
 0SR  H8   C14  H7   107.59  3.000
 0SR  H8   C14  H6   107.73  3.000
 0SR  H7   C14  H6   108.00  3.000
 0SR  H8   C14  C12  111.55  3.000
 0SR  H7   C14  C12  110.48  3.000
 0SR  H6   C14  C12  111.33  3.000
 0SR  H11  C13  H10  107.90  3.000
 0SR  H11  C13  H9   107.73  3.000
 0SR  H10  C13  H9   107.86  3.000
 0SR  H11  C13  C12  111.75  3.000
 0SR  H10  C13  C12  109.73  3.000
 0SR  H9   C13  C12  111.71  3.000
 0SR  N7   N8   C9   105.61  3.000
 0SR  C4   N7   N8   120.01  3.000
 0SR  N8   N7   C10  111.83  3.000
 0SR  C4   N7   C10  128.11  3.000
 0SR  C6   C4   C2   119.94  3.000
 0SR  C2   C4   N7   119.65  3.000
 0SR  C6   C4   N7   120.41  3.000
 0SR  H12  C2   C1   120.41  3.000
 0SR  H12  C2   C4   119.91  3.000
 0SR  C1   C2   C4   119.68  3.000
 0SR  H13  C6   C5   119.90  3.000
 0SR  H13  C6   C4   120.38  3.000
 0SR  C5   C6   C4   119.71  3.000
 0SR  H14  C5   C3   119.75  3.000
 0SR  H14  C5   C6   119.00  3.000
 0SR  C3   C5   C6   121.24  3.000
 0SR  C1   C3   C29  120.66  3.000
 0SR  C1   C3   C5   118.08  3.000
 0SR  C29  C3   C5   121.25  3.000
 0SR  H17  C29  H16  108.15  3.000
 0SR  H17  C29  H15  107.47  3.000
 0SR  H16  C29  H15  107.09  3.000
 0SR  H17  C29  C3   111.65  3.000
 0SR  H16  C29  C3   111.53  3.000
 0SR  H15  C29  C3   110.75  3.000
 0SR  H18  C1   C3   119.53  3.000
 0SR  H18  C1   C2   119.13  3.000
 0SR  C3   C1   C2   121.34  3.000
 0SR  H19  N18  C19  117.99  3.000
 0SR  H19  N18  C17  120.21  3.000
 0SR  C19  N18  C17  121.68  3.000
 0SR  H21  C19  H20  106.91  3.000
 0SR  H21  C19  C20  109.50  3.000
 0SR  H20  C19  C20  109.86  3.000
 0SR  H21  C19  N18  110.42  3.000
 0SR  H20  C19  N18  109.86  3.000
 0SR  C20  C19  N18  110.23  3.000
 0SR  H23  C20  H22  107.27  3.000
 0SR  H23  C20  C21  110.83  3.000
 0SR  H22  C20  C21  108.91  3.000
 0SR  H23  C20  C19  109.09  3.000
 0SR  H22  C20  C19  109.87  3.000
 0SR  C21  C20  C19  110.80  3.000
 0SR  H25  C21  H24  106.34  3.000
 0SR  H25  C21  N22  107.31  3.000
 0SR  H24  C21  N22  111.82  3.000
 0SR  H25  C21  C20  108.57  3.000
 0SR  H24  C21  C20  109.43  3.000
 0SR  N22  C21  C20  113.08  3.000
 0SR  C25  N22  C27  109.65  3.000
 0SR  C27  N22  C21  111.59  3.000
 0SR  C25  N22  C21  113.26  3.000
 0SR  H28  C27  H27  107.18  3.000
 0SR  H28  C27  C26  108.87  3.000
 0SR  H27  C27  C26  109.35  3.000
 0SR  H28  C27  N22  109.37  3.000
 0SR  H27  C27  N22  111.91  3.000
 0SR  C26  C27  N22  110.08  3.000
 0SR  H30  C26  H29  107.94  3.000
 0SR  H30  C26  O24  110.38  3.000
 0SR  H29  C26  O24  107.49  3.000
 0SR  H30  C26  C27  109.27  3.000
 0SR  H29  C26  C27  110.15  3.000
 0SR  O24  C26  C27  111.53  3.000
 0SR  C23  O24  C26  110.73  3.000
 0SR  H32  C23  H31  107.92  3.000
 0SR  H32  C23  C25  109.07  3.000
 0SR  H31  C23  C25  110.08  3.000
 0SR  H32  C23  O24  110.37  3.000
 0SR  H31  C23  O24  107.49  3.000
 0SR  C25  C23  O24  111.84  3.000
 0SR  H34  C25  H33  107.20  3.000
 0SR  H34  C25  C23  109.72  3.000
 0SR  H33  C25  C23  108.12  3.000
 0SR  H34  C25  N22  111.61  3.000
 0SR  H33  C25  N22  110.13  3.000
 0SR  C23  C25  N22  109.97  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
 0SR  CONST_01  N8   C9   C11  C10     0.00   0.0  0
 0SR  CONST_04  C9   N8   N7   C10     0.00   0.0  0
 0SR  CONST_05  C4   N7   C10  C11   180.00   0.0  0
 0SR  CONST_06  N8   N7   C10  C11     0.00   0.0  0
 0SR  CONST_07  N7   N8   C9   C11     0.00   0.0  0
 0SR  CONST_08  N7   C10  C11  C9      0.00   0.0  0
 0SR  CONST_09  C4   N7   N8   C9    180.00   0.0  0
 0SR  CONST_12  C5   C6   C4   N7    180.00   0.0  0
 0SR  CONST_13  C1   C2   C4   N7    180.00   0.0  0
 0SR  CONST_14  C3   C5   C6   C4      0.00   0.0  0
 0SR  CONST_15  C3   C1   C2   C4      0.00   0.0  0
 0SR  CONST_16  C5   C6   C4   C2      0.00   0.0  0
 0SR  CONST_17  C5   C3   C1   C2      0.00   0.0  0
 0SR  CONST_18  C1   C3   C5   C6      0.00   0.0  0
 0SR  CONST_19  C1   C2   C4   C6      0.00   0.0  0
 0SR  CONST_20  C9   C11  C10  N16   180.00   0.0  0
 0SR  CONST_21  C4   N7   C10  N16     0.00   0.0  0
 0SR  CONST_22  N8   N7   C10  N16   180.00   0.0  0
 0SR  CONST_23  C12  C9   C11  C10   180.00   0.0  0
 0SR  CONST_24  N7   N8   C9   C12   180.00   0.0  0
 0SR  CONST_25  C29  C3   C1   C2    180.00   0.0  0
 0SR  CONST_26  C29  C3   C5   C6    180.00   0.0  0
 0SR  CONST_27  H2   C11  C9   N8    180.00   0.0  0
 0SR  CONST_28  H13  C6   C4   N7      0.00   0.0  0
 0SR  CONST_29  H12  C2   C4   N7      0.00   0.0  0
 0SR  CONST_30  H14  C5   C6   C4    180.00   0.0  0
 0SR  CONST_31  H18  C1   C2   C4    180.00   0.0  0
 0SR  CONST_32  C11  C10  N16  C17     0.00   0.0  0
 0SR  CONST_33  N7   C10  N16  C17   180.00   0.0  0
 0SR  CONST_34  H1   N16  C10  C11   180.00   0.0  0
 0SR  CONST_35  C10  N16  C17  O28     0.00   0.0  0
 0SR  CONST_36  N18  C17  N16  C10   180.00   0.0  0
 0SR  CONST_37  C19  N18  C17  O28     0.00   0.0  0
 0SR  CONST_38  C19  N18  C17  N16   180.00   0.0  0
 0SR  CONST_39  H19  N18  C17  O28   180.00   0.0  0
 0SR  Var_01    O24  C23  C25  N22   -57.06  30.0  1
 0SR  Var_02    O24  C26  C27  N22    57.53  30.0  1
 0SR  Var_03    C23  C25  N22  C27    56.55  30.0  1
 0SR  Var_04    C25  C23  O24  C26    57.03  30.0  1
 0SR  Var_05    C25  N22  C27  C26   -56.90  30.0  1
 0SR  Var_06    C15  C12  C9   C11   -59.56  30.0  2
 0SR  Var_07    H15  C29  C3   C5    102.54  30.0  2
 0SR  Var_08    N22  C21  C20  C19   167.68  30.0  1
 0SR  Var_09    H3   C15  C12  C9     60.14  30.0  3
 0SR  Var_10    H6   C14  C12  C9     60.21  30.0  3
 0SR  Var_11    H9   C13  C12  C9     60.69  30.0  3
 0SR  Var_12    C20  C19  N18  C17  -177.63  30.0  1
 0SR  Var_13    C21  C20  C19  N18   177.67  30.0  2

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
 0SR  plan-1  N16  0.020
 0SR  plan-1  C10  0.020
 0SR  plan-1  C11  0.020
 0SR  plan-1  C9   0.020
 0SR  plan-1  C12  0.020
 0SR  plan-1  N8   0.020
 0SR  plan-1  N7   0.020
 0SR  plan-1  C4   0.020
 0SR  plan-1  H2   0.020
 0SR  plan-2  N7   0.020
 0SR  plan-2  C4   0.020
 0SR  plan-2  C2   0.020
 0SR  plan-2  C6   0.020
 0SR  plan-2  C5   0.020
 0SR  plan-2  C3   0.020
 0SR  plan-2  C29  0.020
 0SR  plan-2  C1   0.020
 0SR  plan-2  H12  0.020
 0SR  plan-2  H13  0.020
 0SR  plan-2  H14  0.020
 0SR  plan-2  H18  0.020
 0SR  plan-3  O28  0.020
 0SR  plan-3  C17  0.020
 0SR  plan-3  N16  0.020
 0SR  plan-3  C10  0.020
 0SR  plan-3  N18  0.020
 0SR  plan-3  C19  0.020
 0SR  plan-3  H1   0.020
 0SR  plan-3  H19  0.020

