# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 11:12:57 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)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
 0ST  0ST  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea  ligand  59  28  .  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_0ST
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
 0ST  O21  O  O     0  -0.513  -1.0400  -2.0177  -0.1290
 0ST  C18  C  C     0   0.747  -0.8596  -0.8522   0.1831
 0ST  N17  N  NH1   0  -0.795   0.3977  -0.3164   0.3654
 0ST  C11  C  CR5   0   0.649   1.5716  -1.0208   0.2126
 0ST  C12  C  CR15  0  -0.553   1.8720  -2.3624   0.2544
 0ST  C10  C  CR5   0   0.353   3.2760  -2.4175   0.1002
 0ST  C13  C  CT    0  -0.191   4.1336  -3.6550   0.0756
 0ST  C16  C  CH3   0  -0.632   3.6721  -4.5608  -1.0724
 0ST  C15  C  CH3   0  -0.637   5.6060  -3.2995  -0.1253
 0ST  C14  C  CH3   0  -0.631   3.9722  -4.4041   1.4040
 0ST  N9   N  N     0  -0.320   3.7895  -1.2145  -0.0241
 0ST  N8   N  NR5   0  -0.454   2.7460  -0.3643   0.0266
 0ST  C4   C  CR6   0   0.273   2.9658   1.0259  -0.0759
 0ST  C2   C  CR16  0  -0.256   3.9271   1.6298   0.7258
 0ST  C6   C  CR16  0  -0.283   2.2463   1.7881  -0.9883
 0ST  C5   C  CR16  0  -0.294   2.4758   3.1537  -1.0747
 0ST  C3   C  CR6   0   0.097   3.4321   3.7786  -0.2791
 0ST  C7   C  CH3   0  -0.719   3.6607   5.2591  -0.3606
 0ST  C1   C  CR16  0  -0.297   4.1585   2.9906   0.6134
 0ST  N19  N  NH1   0  -0.695  -1.8617   0.0270   0.3928
 0ST  C20  C  CH2   0  -0.247  -3.2409  -0.3269   0.1358
 0ST  C22  C  CH2   0  -0.310  -4.1431   0.8270   0.5545
 0ST  N23  N  NT    0  -0.430  -5.5332   0.5507   0.2586
 0ST  C28  C  CH2   0  -0.306  -6.4338   1.3417   1.0791
 0ST  C27  C  CH2   0  -0.188  -7.8725   0.9710   0.7741
 0ST  O25  O  O2    0  -0.485  -8.1774   1.1532  -0.5909
 0ST  C24  C  CH2   0  -0.186  -7.3085   0.3956  -1.4028
 0ST  C26  C  CH2   0  -0.313  -5.8551   0.7457  -1.1451
 0ST  H1   H  HNH1  0   0.414   0.4752   0.6491   0.6483
 0ST  H2   H  HCR5  0   0.266   1.1875  -3.1797   0.3905
 0ST  H3   H  HCH3  0   0.228   3.7545  -4.0525  -2.0349
 0ST  H4   H  HCH3  0   0.227   4.2874  -5.4619  -1.1153
 0ST  H5   H  HCH3  0   0.227   2.6343  -4.8739  -0.9469
 0ST  H6   H  HCH3  0   0.225   5.9778  -2.6445   0.6633
 0ST  H7   H  HCH3  0   0.225   6.2066  -4.2106  -0.1122
 0ST  H8   H  HCH3  0   0.225   5.7750  -2.8021  -1.0812
 0ST  H9   H  HCH3  0   0.227   2.9360  -4.6972   1.5805
 0ST  H10  H  HCH3  0   0.226   4.5792  -5.3121   1.4009
 0ST  H11  H  HCH3  0   0.227   4.2949  -3.7901   2.2467
 0ST  H12  H  HCR6  0   0.268   4.4915   1.0349   1.4315
 0ST  H13  H  HCR6  0   0.281   1.5223   1.3217  -1.6446
 0ST  H14  H  HCR6  0   0.257   1.9096   3.7376  -1.7899
 0ST  H15  H  HCH3  0   0.252   3.0549   5.7856   0.3798
 0ST  H16  H  HCH3  0   0.246   4.7017   5.5143  -0.1652
 0ST  H17  H  HCH3  0   0.246   3.3922   5.6539  -1.3398
 0ST  H18  H  HCR6  0   0.256   4.9153   3.4491   1.2388
 0ST  H19  H  HNH1  0   0.398  -1.6492   1.0044   0.5182
 0ST  H20  H  HCH2  0   0.233  -3.3835  -0.5687  -0.9217
 0ST  H21  H  HCH2  0   0.240  -3.5145  -1.2140   0.7091
 0ST  H22  H  HCH2  0   0.250  -4.0403   0.9716   1.6328
 0ST  H23  H  HCH2  0   0.207  -3.8033   1.7624   0.0774
 0ST  H25  H  HCH2  0   0.244  -6.2364   1.1399   2.1345
 0ST  H26  H  HCH2  0   0.199  -6.2909   2.4245   0.9221
 0ST  H27  H  HCH2  0   0.200  -8.0468  -0.0729   1.0710
 0ST  H28  H  HCH2  0   0.237  -8.5524   1.6015   1.3488
 0ST  H29  H  HCH2  0   0.201  -7.4587  -0.6796  -1.2301
 0ST  H30  H  HCH2  0   0.237  -7.5633   0.6071  -2.4423
 0ST  H31  H  HCH2  0   0.201  -5.6616   1.7853  -1.4621
 0ST  H32  H  HCH2  0   0.243  -5.2330   0.1009  -1.7685

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
 0ST  C24  O25  single    1.410  0.020  1.410
 0ST  C24  C26  single    1.517  0.020  1.517
 0ST  O25  C27  single    1.410  0.020  1.410
 0ST  C26  N23  single    1.453  0.020  1.453
 0ST  C27  C28  single    1.517  0.020  1.517
 0ST  N23  C28  single    1.453  0.020  1.453
 0ST  N23  C22  single    1.448  0.020  1.448
 0ST  C22  C20  single    1.523  0.020  1.523
 0ST  C20  N19  single    1.447  0.020  1.447
 0ST  N19  C18  single    1.350  0.020  1.350
 0ST  O21  C18  double    1.220  0.020  1.220
 0ST  C18  N17  single    1.379  0.020  1.379
 0ST  N17  C11  single    1.378  0.020  1.378
 0ST  C11  C12  aromatic  1.375  0.020  1.375
 0ST  C11  N8   aromatic  1.358  0.020  1.358
 0ST  C6   C5   aromatic  1.387  0.020  1.387
 0ST  C6   C4   aromatic  1.390  0.020  1.390
 0ST  C5   C3   aromatic  1.392  0.020  1.392
 0ST  C12  C10  aromatic  1.413  0.020  1.413
 0ST  N8   C4   single    1.411  0.020  1.411
 0ST  N8   N9   aromatic  1.347  0.020  1.347
 0ST  C4   C2   aromatic  1.390  0.020  1.390
 0ST  C14  C13  single    1.534  0.020  1.534
 0ST  C10  N9   aromatic  1.314  0.020  1.314
 0ST  C10  C13  single    1.506  0.020  1.506
 0ST  C3   C7   single    1.500  0.020  1.500
 0ST  C3   C1   aromatic  1.395  0.020  1.395
 0ST  C13  C16  single    1.533  0.020  1.533
 0ST  C13  C15  single    1.528  0.020  1.528
 0ST  C2   C1   aromatic  1.385  0.020  1.385
 0ST  N17  H1   single    0.860  0.020  1.020
 0ST  C12  H2   single    0.930  0.020  1.080
 0ST  C16  H3   single    0.970  0.020  1.090
 0ST  C16  H4   single    0.970  0.020  1.090
 0ST  C16  H5   single    0.970  0.020  1.090
 0ST  C15  H6   single    0.970  0.020  1.090
 0ST  C15  H7   single    0.970  0.020  1.090
 0ST  C15  H8   single    0.970  0.020  1.090
 0ST  C14  H9   single    0.970  0.020  1.090
 0ST  C14  H10  single    0.970  0.020  1.090
 0ST  C14  H11  single    0.970  0.020  1.090
 0ST  C2   H12  single    0.930  0.020  1.080
 0ST  C6   H13  single    0.930  0.020  1.080
 0ST  C5   H14  single    0.930  0.020  1.080
 0ST  C7   H15  single    0.970  0.020  1.090
 0ST  C7   H16  single    0.970  0.020  1.090
 0ST  C7   H17  single    0.970  0.020  1.090
 0ST  C1   H18  single    0.930  0.020  1.080
 0ST  N19  H19  single    0.860  0.020  1.020
 0ST  C20  H20  single    0.970  0.020  1.090
 0ST  C20  H21  single    0.970  0.020  1.090
 0ST  C22  H22  single    0.970  0.020  1.090
 0ST  C22  H23  single    0.970  0.020  1.090
 0ST  C28  H25  single    0.970  0.020  1.090
 0ST  C28  H26  single    0.970  0.020  1.090
 0ST  C27  H27  single    0.970  0.020  1.090
 0ST  C27  H28  single    0.970  0.020  1.090
 0ST  C24  H29  single    0.970  0.020  1.090
 0ST  C24  H30  single    0.970  0.020  1.090
 0ST  C26  H31  single    0.970  0.020  1.090
 0ST  C26  H32  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
 0ST  N19  C18  N17  113.79  3.000
 0ST  N17  C18  O21  122.68  3.000
 0ST  N19  C18  O21  123.53  3.000
 0ST  H1   N17  C11  117.06  3.000
 0ST  H1   N17  C18  118.61  3.000
 0ST  C11  N17  C18  124.32  3.000
 0ST  N8   C11  C12  106.66  3.000
 0ST  N8   C11  N17  120.33  3.000
 0ST  C12  C11  N17  132.96  3.000
 0ST  H2   C12  C10  128.08  3.000
 0ST  H2   C12  C11  127.34  3.000
 0ST  C10  C12  C11  104.58  3.000
 0ST  N9   C10  C13  121.89  3.000
 0ST  C13  C10  C12  126.84  3.000
 0ST  N9   C10  C12  111.27  3.000
 0ST  C14  C13  C15  109.21  3.000
 0ST  C15  C13  C16  109.21  3.000
 0ST  C14  C13  C16  109.16  3.000
 0ST  C15  C13  C10  111.09  3.000
 0ST  C16  C13  C10  109.04  3.000
 0ST  C14  C13  C10  109.11  3.000
 0ST  H5   C16  H4   107.67  3.000
 0ST  H5   C16  H3   107.86  3.000
 0ST  H4   C16  H3   107.89  3.000
 0ST  H5   C16  C13  111.69  3.000
 0ST  H4   C16  C13  110.32  3.000
 0ST  H3   C16  C13  111.25  3.000
 0ST  H8   C15  H7   107.81  3.000
 0ST  H8   C15  H6   107.88  3.000
 0ST  H7   C15  H6   107.76  3.000
 0ST  H8   C15  C13  111.76  3.000
 0ST  H7   C15  C13  109.54  3.000
 0ST  H6   C15  C13  111.91  3.000
 0ST  H11  C14  H10  107.79  3.000
 0ST  H11  C14  H9   107.87  3.000
 0ST  H10  C14  H9   107.75  3.000
 0ST  H11  C14  C13  111.27  3.000
 0ST  H10  C14  C13  110.19  3.000
 0ST  H9   C14  C13  111.79  3.000
 0ST  N8   N9   C10  105.76  3.000
 0ST  C4   N8   N9   119.90  3.000
 0ST  N9   N8   C11  111.71  3.000
 0ST  C4   N8   C11  128.37  3.000
 0ST  C6   C4   C2   119.90  3.000
 0ST  C2   C4   N8   119.60  3.000
 0ST  C6   C4   N8   120.49  3.000
 0ST  H12  C2   C1   120.40  3.000
 0ST  H12  C2   C4   119.88  3.000
 0ST  C1   C2   C4   119.72  3.000
 0ST  H13  C6   C5   119.79  3.000
 0ST  H13  C6   C4   120.52  3.000
 0ST  C5   C6   C4   119.67  3.000
 0ST  H14  C5   C3   119.63  3.000
 0ST  H14  C5   C6   119.03  3.000
 0ST  C3   C5   C6   121.33  3.000
 0ST  C1   C3   C7   120.86  3.000
 0ST  C1   C3   C5   118.02  3.000
 0ST  C7   C3   C5   121.11  3.000
 0ST  H17  C7   H16  108.16  3.000
 0ST  H17  C7   H15  107.34  3.000
 0ST  H16  C7   H15  107.19  3.000
 0ST  H17  C7   C3   111.65  3.000
 0ST  H16  C7   C3   111.53  3.000
 0ST  H15  C7   C3   110.76  3.000
 0ST  H18  C1   C3   119.60  3.000
 0ST  H18  C1   C2   119.06  3.000
 0ST  C3   C1   C2   121.34  3.000
 0ST  H19  N19  C20  117.40  3.000
 0ST  H19  N19  C18  119.64  3.000
 0ST  C20  N19  C18  121.39  3.000
 0ST  H21  C20  H20  107.18  3.000
 0ST  H21  C20  C22  108.84  3.000
 0ST  H20  C20  C22  110.84  3.000
 0ST  H21  C20  N19  110.16  3.000
 0ST  H20  C20  N19  110.49  3.000
 0ST  C22  C20  N19  109.30  3.000
 0ST  H23  C22  H22  106.58  3.000
 0ST  H23  C22  N23  111.66  3.000
 0ST  H22  C22  N23  108.50  3.000
 0ST  H23  C22  C20  109.93  3.000
 0ST  H22  C22  C20  108.40  3.000
 0ST  N23  C22  C20  111.59  3.000
 0ST  C26  N23  C28  109.59  3.000
 0ST  C28  N23  C22  112.08  3.000
 0ST  C26  N23  C22  112.61  3.000
 0ST  H26  C28  H25  107.18  3.000
 0ST  H26  C28  C27  109.51  3.000
 0ST  H25  C28  C27  108.69  3.000
 0ST  H26  C28  N23  111.94  3.000
 0ST  H25  C28  N23  109.46  3.000
 0ST  C27  C28  N23  109.96  3.000
 0ST  H28  C27  H27  107.93  3.000
 0ST  H28  C27  O25  107.48  3.000
 0ST  H27  C27  O25  110.47  3.000
 0ST  H28  C27  C28  110.12  3.000
 0ST  H27  C27  C28  109.16  3.000
 0ST  O25  C27  C28  111.60  3.000
 0ST  C24  O25  C27  110.77  3.000
 0ST  H30  C24  H29  107.91  3.000
 0ST  H30  C24  C26  109.93  3.000
 0ST  H29  C24  C26  109.26  3.000
 0ST  H30  C24  O25  107.49  3.000
 0ST  H29  C24  O25  110.54  3.000
 0ST  C26  C24  O25  111.63  3.000
 0ST  H32  C26  H31  107.00  3.000
 0ST  H32  C26  C24  108.22  3.000
 0ST  H31  C26  C24  109.66  3.000
 0ST  H32  C26  N23  110.25  3.000
 0ST  H31  C26  N23  111.40  3.000
 0ST  C24  C26  N23  110.20  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
 0ST  CONST_01  N9   C10  C12  C11    0.00   0.0  0
 0ST  CONST_04  C10  N9   N8   C11    0.00   0.0  0
 0ST  CONST_05  C4   N8   C11  C12  180.00   0.0  0
 0ST  CONST_06  N9   N8   C11  C12    0.00   0.0  0
 0ST  CONST_07  N8   N9   C10  C12    0.00   0.0  0
 0ST  CONST_08  N8   C11  C12  C10    0.00   0.0  0
 0ST  CONST_09  C4   N8   N9   C10  180.00   0.0  0
 0ST  CONST_12  C5   C6   C4   N8   180.00   0.0  0
 0ST  CONST_13  C1   C2   C4   N8   180.00   0.0  0
 0ST  CONST_14  C3   C5   C6   C4     0.00   0.0  0
 0ST  CONST_15  C3   C1   C2   C4     0.00   0.0  0
 0ST  CONST_16  C5   C6   C4   C2     0.00   0.0  0
 0ST  CONST_17  C5   C3   C1   C2     0.00   0.0  0
 0ST  CONST_18  C1   C3   C5   C6     0.00   0.0  0
 0ST  CONST_19  C1   C2   C4   C6     0.00   0.0  0
 0ST  CONST_20  C10  C12  C11  N17  180.00   0.0  0
 0ST  CONST_21  C4   N8   C11  N17    0.00   0.0  0
 0ST  CONST_22  N9   N8   C11  N17  180.00   0.0  0
 0ST  CONST_23  C13  C10  C12  C11  180.00   0.0  0
 0ST  CONST_24  N8   N9   C10  C13  180.00   0.0  0
 0ST  CONST_25  C7   C3   C1   C2   180.00   0.0  0
 0ST  CONST_26  C7   C3   C5   C6   180.00   0.0  0
 0ST  CONST_27  H2   C12  C10  N9   180.00   0.0  0
 0ST  CONST_28  H13  C6   C4   N8     0.00   0.0  0
 0ST  CONST_29  H12  C2   C4   N8     0.00   0.0  0
 0ST  CONST_30  H14  C5   C6   C4   180.00   0.0  0
 0ST  CONST_31  H18  C1   C2   C4   180.00   0.0  0
 0ST  CONST_35  C11  N17  C18  O21    0.00   0.0  0
 0ST  CONST_36  N19  C18  N17  C11  180.00   0.0  0
 0ST  CONST_37  C20  N19  C18  O21    0.00   0.0  0
 0ST  CONST_38  C20  N19  C18  N17  180.00   0.0  0
 0ST  CONST_39  H19  N19  C18  O21  180.00   0.0  0
 0ST  Var_01    O25  C24  C26  N23   57.02  30.0  1
 0ST  Var_02    O25  C27  C28  N23  -57.62  30.0  1
 0ST  Var_03    C24  C26  N23  C28  -56.49  30.0  1
 0ST  Var_04    C26  C24  O25  C27  -57.07  30.0  1
 0ST  Var_05    C26  N23  C28  C27   56.71  30.0  1
 0ST  Var_06    C14  C13  C10  C12  -60.16  30.0  2
 0ST  Var_07    H15  C7   C3   C5    92.85  30.0  2
 0ST  Var_08    N23  C22  C20  N19  177.22  30.0  2
 0ST  Var_09    H9   C14  C13  C10   59.57  30.0  3
 0ST  Var_10    H3   C16  C13  C10   59.78  30.0  3
 0ST  Var_11    H6   C15  C13  C10   59.03  30.0  3
 0ST  Var_12    C22  C20  N19  C18  176.12  30.0  1

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
 0ST  plan-1  N17  0.020
 0ST  plan-1  C11  0.020
 0ST  plan-1  C12  0.020
 0ST  plan-1  C10  0.020
 0ST  plan-1  C13  0.020
 0ST  plan-1  N9   0.020
 0ST  plan-1  N8   0.020
 0ST  plan-1  C4   0.020
 0ST  plan-1  H2   0.020
 0ST  plan-2  N8   0.020
 0ST  plan-2  C4   0.020
 0ST  plan-2  C2   0.020
 0ST  plan-2  C6   0.020
 0ST  plan-2  C5   0.020
 0ST  plan-2  C3   0.020
 0ST  plan-2  C7   0.020
 0ST  plan-2  C1   0.020
 0ST  plan-2  H12  0.020
 0ST  plan-2  H13  0.020
 0ST  plan-2  H14  0.020
 0ST  plan-2  H18  0.020
 0ST  plan-3  O21  0.020
 0ST  plan-3  C18  0.020
 0ST  plan-3  N17  0.020
 0ST  plan-3  C11  0.020
 0ST  plan-3  N19  0.020
 0ST  plan-3  C20  0.020
 0ST  plan-3  H1   0.020
 0ST  plan-3  H19  0.020

