# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 19:47:57 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)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
 0SO  0SO  'tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate'  ligand  66  31  .  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_0SO
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
 0SO  O27  O  O     0  -0.522   -7.0116  -1.1801   0.4999
 0SO  C25  C  C     0   0.756   -6.6595  -0.1445  -0.0298
 0SO  O26  O  O2    0  -0.506   -7.4354   0.9179  -0.2529
 0SO  C28  C  CT    0   0.192   -8.8371   0.9596   0.1204
 0SO  C31  C  CH3   0  -0.659   -9.2704   2.3512  -0.3263
 0SO  C30  C  CH3   0  -0.673   -9.6369  -0.0923  -0.6388
 0SO  C29  C  CH3   0  -0.672   -9.0072   0.8268   1.6291
 0SO  N24  N  NH1   0  -0.663   -5.4065   0.0991  -0.4643
 0SO  C23  C  CH2   0  -0.246   -4.3606  -0.8967  -0.4427
 0SO  C22  C  CH2   0  -0.500   -2.9989  -0.2345  -0.2986
 0SO  C21  C  CH2   0  -0.240   -1.8853  -1.2687  -0.2972
 0SO  N19  N  NH1   0  -0.692   -0.6035  -0.6175  -0.1328
 0SO  C18  C  C     0   0.745    0.5551  -1.2894  -0.3108
 0SO  O20  O  O     0  -0.512    0.6168  -2.4341  -0.7280
 0SO  N17  N  NH1   0  -0.794    1.6767  -0.5512   0.0025
 0SO  C11  C  CR5   0   0.651    2.9636  -1.0384  -0.0466
 0SO  C12  C  CR15  0  -0.554    3.4853  -2.3111  -0.0982
 0SO  C10  C  CR5   0   0.351    4.8848  -2.1234  -0.0449
 0SO  C13  C  CT    0  -0.189    5.9355  -3.2021  -0.0669
 0SO  C16  C  CH3   0  -0.637    7.3409  -2.6046  -0.0242
 0SO  C15  C  CH3   0  -0.633    5.7355  -4.1132   1.1505
 0SO  C14  C  CH3   0  -0.634    5.7712  -4.0315  -1.3460
 0SO  N9   N  N     0  -0.321    5.1944  -0.8489   0.0325
 0SO  N8   N  NR5   0  -0.457    4.0200  -0.1880   0.0150
 0SO  C4   C  CR6   0   0.267    4.0011   1.2205   0.1002
 0SO  C2   C  CR16  0  -0.254    4.6789   1.8561   1.1346
 0SO  C6   C  CR16  0  -0.283    3.3232   1.9729  -0.8499
 0SO  C5   C  CR16  0  -0.297    3.3046   3.3571  -0.7455
 0SO  C3   C  CR6   0   0.100    3.9720   4.0126   0.2845
 0SO  C7   C  CH3   0  -0.722    3.9324   5.5066   0.4101
 0SO  C1   C  CR16  0  -0.295    4.6668   3.2379   1.2144
 0SO  H1   H  HCH3  0   0.237   -8.7120   3.1305   0.1946
 0SO  H2   H  HCH3  0   0.237   -9.1295   2.4833  -1.4001
 0SO  H3   H  HCH3  0   0.230  -10.3283   2.4947  -0.1084
 0SO  H4   H  HCH3  0   0.233  -10.7005   0.0607  -0.4505
 0SO  H5   H  HCH3  0   0.234   -9.4778  -0.0016  -1.7147
 0SO  H6   H  HCH3  0   0.246   -9.3878  -1.1055  -0.3331
 0SO  H7   H  HCH3  0   0.234   -8.3730   1.5413   2.1567
 0SO  H8   H  HCH3  0   0.233  -10.0418   1.0475   1.8945
 0SO  H9   H  HCH3  0   0.246   -8.7789  -0.1741   1.9883
 0SO  H10  H  HCH2  0   0.245   -4.5333  -1.5691   0.3974
 0SO  H11  H  HCH2  0   0.244   -2.8371   0.4708  -1.1191
 0SO  H12  H  HCH2  0   0.244   -2.9774   0.3411   0.6314
 0SO  H13  H  HCH2  0   0.231   -2.0590  -2.0001   0.4999
 0SO  H14  H  HCH2  0   0.242   -1.8902  -1.8171  -1.2403
 0SO  H15  H  HNH1  0   0.400   -0.5938   0.2433   0.3922
 0SO  H16  H  HNH1  0   0.416    1.5571   0.4068   0.2994
 0SO  H17  H  HCR5  0   0.266    2.9424  -3.2372  -0.1512
 0SO  H18  H  HCH3  0   0.225    7.5082  -2.0326   0.8893
 0SO  H19  H  HCH3  0   0.225    8.0824  -3.4048  -0.0577
 0SO  H20  H  HCH3  0   0.225    7.5246  -1.9413  -0.8702
 0SO  H21  H  HCH3  0   0.227    4.7500  -4.5823   1.1432
 0SO  H22  H  HCH3  0   0.227    6.4814  -4.9109   1.1578
 0SO  H23  H  HCH3  0   0.228    5.8306  -3.5540   2.0830
 0SO  H24  H  HCH3  0   0.228    5.8877  -3.4140  -2.2384
 0SO  H25  H  HCH3  0   0.227    6.5203  -4.8252  -1.3846
 0SO  H26  H  HCH3  0   0.227    4.7883  -4.5038  -1.3943
 0SO  H27  H  HCR6  0   0.269    5.2110   1.2697   1.8722
 0SO  H28  H  HCR6  0   0.282    2.8260   1.4880  -1.6807
 0SO  H29  H  HCR6  0   0.258    2.7736   3.9324  -1.4941
 0SO  H30  H  HCH3  0   0.252    3.2354   5.8112   1.1934
 0SO  H31  H  HCH3  0   0.248    4.9090   5.9118   0.6747
 0SO  H32  H  HCH3  0   0.246    3.6096   5.9789  -0.5166
 0SO  H33  H  HCR6  0   0.257    5.1985   3.7240   2.0236
 0SO  H34  H  HNH1  0   0.395   -5.2404   0.9409  -0.9934
 0SO  H35  H  HCH2  0   0.231   -4.3823  -1.5090  -1.3512

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
 0SO  C31  C28  single    1.524  0.020  1.524
 0SO  C30  C28  single    1.524  0.020  1.524
 0SO  C28  C29  single    1.524  0.020  1.524
 0SO  C28  O26  single    1.451  0.020  1.451
 0SO  O26  C25  single    1.334  0.020  1.334
 0SO  C25  O27  double    1.215  0.020  1.215
 0SO  C25  N24  single    1.348  0.020  1.348
 0SO  N24  C23  single    1.444  0.020  1.444
 0SO  C23  C22  single    1.521  0.020  1.521
 0SO  C22  C21  single    1.520  0.020  1.520
 0SO  C21  N19  single    1.447  0.020  1.447
 0SO  N19  C18  single    1.351  0.020  1.351
 0SO  O20  C18  double    1.220  0.020  1.220
 0SO  C18  N17  single    1.379  0.020  1.379
 0SO  N17  C11  single    1.377  0.020  1.377
 0SO  C6   C5   aromatic  1.388  0.020  1.388
 0SO  C6   C4   aromatic  1.389  0.020  1.389
 0SO  C5   C3   aromatic  1.391  0.020  1.391
 0SO  C11  C12  aromatic  1.376  0.020  1.376
 0SO  C11  N8   aromatic  1.358  0.020  1.358
 0SO  C12  C10  aromatic  1.413  0.020  1.413
 0SO  N8   C4   single    1.411  0.020  1.411
 0SO  N8   N9   aromatic  1.348  0.020  1.348
 0SO  C15  C13  single    1.534  0.020  1.534
 0SO  C4   C2   aromatic  1.390  0.020  1.390
 0SO  C3   C7   single    1.500  0.020  1.500
 0SO  C3   C1   aromatic  1.396  0.020  1.396
 0SO  C10  N9   aromatic  1.314  0.020  1.314
 0SO  C10  C13  single    1.506  0.020  1.506
 0SO  C13  C14  single    1.533  0.020  1.533
 0SO  C13  C16  single    1.528  0.020  1.528
 0SO  C2   C1   aromatic  1.384  0.020  1.384
 0SO  C31  H1   single    0.970  0.020  1.090
 0SO  C31  H2   single    0.970  0.020  1.090
 0SO  C31  H3   single    0.970  0.020  1.090
 0SO  C30  H4   single    0.970  0.020  1.090
 0SO  C30  H5   single    0.970  0.020  1.090
 0SO  C30  H6   single    0.970  0.020  1.090
 0SO  C29  H7   single    0.970  0.020  1.090
 0SO  C29  H8   single    0.970  0.020  1.090
 0SO  C29  H9   single    0.970  0.020  1.090
 0SO  C23  H10  single    0.970  0.020  1.090
 0SO  C22  H11  single    0.970  0.020  1.090
 0SO  C22  H12  single    0.970  0.020  1.090
 0SO  C21  H13  single    0.970  0.020  1.090
 0SO  C21  H14  single    0.970  0.020  1.090
 0SO  N19  H15  single    0.860  0.020  1.020
 0SO  N17  H16  single    0.860  0.020  1.020
 0SO  C12  H17  single    0.930  0.020  1.080
 0SO  C16  H18  single    0.970  0.020  1.090
 0SO  C16  H19  single    0.970  0.020  1.090
 0SO  C16  H20  single    0.970  0.020  1.090
 0SO  C15  H21  single    0.970  0.020  1.090
 0SO  C15  H22  single    0.970  0.020  1.090
 0SO  C15  H23  single    0.970  0.020  1.090
 0SO  C14  H24  single    0.970  0.020  1.090
 0SO  C14  H25  single    0.970  0.020  1.090
 0SO  C14  H26  single    0.970  0.020  1.090
 0SO  C2   H27  single    0.930  0.020  1.080
 0SO  C6   H28  single    0.930  0.020  1.080
 0SO  C5   H29  single    0.930  0.020  1.080
 0SO  C7   H30  single    0.970  0.020  1.090
 0SO  C7   H31  single    0.970  0.020  1.090
 0SO  C7   H32  single    0.970  0.020  1.090
 0SO  C1   H33  single    0.930  0.020  1.080
 0SO  N24  H34  single    0.860  0.020  1.020
 0SO  C23  H35  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
 0SO  N24  C25  O26  110.03  3.000
 0SO  N24  C25  O27  124.31  3.000
 0SO  O26  C25  O27  125.65  3.000
 0SO  C28  O26  C25  122.78  3.000
 0SO  C29  C28  C30  111.99  3.000
 0SO  C29  C28  C31  109.75  3.000
 0SO  C30  C28  C31  109.57  3.000
 0SO  C29  C28  O26  111.09  3.000
 0SO  C30  C28  O26  111.04  3.000
 0SO  C31  C28  O26  103.02  3.000
 0SO  H3   C31  H2   107.83  3.000
 0SO  H3   C31  H1   107.90  3.000
 0SO  H2   C31  H1   108.50  3.000
 0SO  H3   C31  C28  109.73  3.000
 0SO  H2   C31  C28  111.24  3.000
 0SO  H1   C31  C28  111.51  3.000
 0SO  H6   C30  H5   108.73  3.000
 0SO  H6   C30  H4   107.79  3.000
 0SO  H5   C30  H4   107.50  3.000
 0SO  H6   C30  C28  112.51  3.000
 0SO  H5   C30  C28  110.93  3.000
 0SO  H4   C30  C28  109.20  3.000
 0SO  H9   C29  H8   107.76  3.000
 0SO  H9   C29  H7   108.72  3.000
 0SO  H8   C29  H7   107.52  3.000
 0SO  H9   C29  C28  112.56  3.000
 0SO  H8   C29  C28  109.21  3.000
 0SO  H7   C29  C28  110.90  3.000
 0SO  H34  N24  C23  117.66  3.000
 0SO  H34  N24  C25  118.24  3.000
 0SO  C23  N24  C25  122.92  3.000
 0SO  H35  C23  H10  106.93  3.000
 0SO  H35  C23  C22  109.84  3.000
 0SO  H10  C23  C22  109.72  3.000
 0SO  H35  C23  N24  111.01  3.000
 0SO  H10  C23  N24  108.80  3.000
 0SO  C22  C23  N24  110.47  3.000
 0SO  H12  C22  H11  107.18  3.000
 0SO  H12  C22  C21  110.05  3.000
 0SO  H11  C22  C21  109.33  3.000
 0SO  H12  C22  C23  109.09  3.000
 0SO  H11  C22  C23  110.00  3.000
 0SO  C21  C22  C23  111.09  3.000
 0SO  H14  C21  H13  107.02  3.000
 0SO  H14  C21  N19  109.17  3.000
 0SO  H13  C21  N19  110.99  3.000
 0SO  H14  C21  C22  109.75  3.000
 0SO  H13  C21  C22  109.81  3.000
 0SO  N19  C21  C22  110.06  3.000
 0SO  H15  N19  C18  119.00  3.000
 0SO  H15  N19  C21  116.86  3.000
 0SO  C18  N19  C21  121.39  3.000
 0SO  N17  C18  O20  122.62  3.000
 0SO  N17  C18  N19  113.66  3.000
 0SO  O20  C18  N19  123.71  3.000
 0SO  H16  N17  C11  117.18  3.000
 0SO  H16  N17  C18  118.57  3.000
 0SO  C11  N17  C18  124.24  3.000
 0SO  N8   C11  C12  106.61  3.000
 0SO  N8   C11  N17  120.26  3.000
 0SO  C12  C11  N17  133.06  3.000
 0SO  H17  C12  C10  128.06  3.000
 0SO  H17  C12  C11  127.38  3.000
 0SO  C10  C12  C11  104.55  3.000
 0SO  N9   C10  C13  122.09  3.000
 0SO  C13  C10  C12  126.54  3.000
 0SO  N9   C10  C12  111.37  3.000
 0SO  C14  C13  C15  109.08  3.000
 0SO  C14  C13  C16  109.48  3.000
 0SO  C15  C13  C16  109.28  3.000
 0SO  C16  C13  C10  111.18  3.000
 0SO  C14  C13  C10  108.96  3.000
 0SO  C15  C13  C10  108.84  3.000
 0SO  H20  C16  H19  107.92  3.000
 0SO  H20  C16  H18  107.75  3.000
 0SO  H19  C16  H18  107.82  3.000
 0SO  H20  C16  C13  111.79  3.000
 0SO  H19  C16  C13  109.72  3.000
 0SO  H18  C16  C13  111.69  3.000
 0SO  H23  C15  H22  108.00  3.000
 0SO  H23  C15  H21  107.74  3.000
 0SO  H22  C15  H21  107.62  3.000
 0SO  H23  C15  C13  111.25  3.000
 0SO  H22  C15  C13  110.49  3.000
 0SO  H21  C15  C13  111.58  3.000
 0SO  H26  C14  H25  107.55  3.000
 0SO  H26  C14  H24  107.74  3.000
 0SO  H25  C14  H24  108.00  3.000
 0SO  H26  C14  C13  111.56  3.000
 0SO  H25  C14  C13  110.44  3.000
 0SO  H24  C14  C13  111.38  3.000
 0SO  N8   N9   C10  105.65  3.000
 0SO  C4   N8   N9   120.02  3.000
 0SO  N9   N8   C11  111.81  3.000
 0SO  C4   N8   C11  128.14  3.000
 0SO  C6   C4   C2   119.95  3.000
 0SO  C2   C4   N8   119.64  3.000
 0SO  C6   C4   N8   120.40  3.000
 0SO  H27  C2   C1   120.39  3.000
 0SO  H27  C2   C4   119.94  3.000
 0SO  C1   C2   C4   119.67  3.000
 0SO  H28  C6   C5   119.87  3.000
 0SO  H28  C6   C4   120.43  3.000
 0SO  C5   C6   C4   119.69  3.000
 0SO  H29  C5   C3   119.77  3.000
 0SO  H29  C5   C6   118.96  3.000
 0SO  C3   C5   C6   121.26  3.000
 0SO  C1   C3   C7   120.68  3.000
 0SO  C1   C3   C5   118.07  3.000
 0SO  C7   C3   C5   121.24  3.000
 0SO  H32  C7   H31  108.11  3.000
 0SO  H32  C7   H30  107.47  3.000
 0SO  H31  C7   H30  107.10  3.000
 0SO  H32  C7   C3   111.63  3.000
 0SO  H31  C7   C3   111.53  3.000
 0SO  H30  C7   C3   110.79  3.000
 0SO  H33  C1   C3   119.53  3.000
 0SO  H33  C1   C2   119.12  3.000
 0SO  C3   C1   C2   121.34  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
 0SO  CONST_01  N9   C10  C12  C11     0.00   0.0  0
 0SO  CONST_04  C10  N9   N8   C11     0.00   0.0  0
 0SO  CONST_05  C4   N8   C11  C12   180.00   0.0  0
 0SO  CONST_06  N9   N8   C11  C12     0.00   0.0  0
 0SO  CONST_07  N8   N9   C10  C12     0.00   0.0  0
 0SO  CONST_08  N8   C11  C12  C10     0.00   0.0  0
 0SO  CONST_09  C4   N8   N9   C10   180.00   0.0  0
 0SO  CONST_12  C5   C6   C4   N8    180.00   0.0  0
 0SO  CONST_13  C1   C2   C4   N8    180.00   0.0  0
 0SO  CONST_14  C3   C5   C6   C4      0.00   0.0  0
 0SO  CONST_15  C3   C1   C2   C4      0.00   0.0  0
 0SO  CONST_16  C5   C6   C4   C2      0.00   0.0  0
 0SO  CONST_17  C5   C3   C1   C2      0.00   0.0  0
 0SO  CONST_18  C1   C3   C5   C6      0.00   0.0  0
 0SO  CONST_19  C1   C2   C4   C6      0.00   0.0  0
 0SO  CONST_20  C10  C12  C11  N17   180.00   0.0  0
 0SO  CONST_21  C4   N8   C11  N17     0.00   0.0  0
 0SO  CONST_22  N9   N8   C11  N17   180.00   0.0  0
 0SO  CONST_23  C13  C10  C12  C11   180.00   0.0  0
 0SO  CONST_24  N8   N9   C10  C13   180.00   0.0  0
 0SO  CONST_25  C7   C3   C1   C2    180.00   0.0  0
 0SO  CONST_26  C7   C3   C5   C6    180.00   0.0  0
 0SO  CONST_27  H17  C12  C10  N9    180.00   0.0  0
 0SO  CONST_28  H28  C6   C4   N8      0.00   0.0  0
 0SO  CONST_29  H27  C2   C4   N8      0.00   0.0  0
 0SO  CONST_30  H29  C5   C6   C4    180.00   0.0  0
 0SO  CONST_31  H33  C1   C2   C4    180.00   0.0  0
 0SO  CONST_33  N8   C11  N17  C18   180.00   0.0  0
 0SO  CONST_35  C11  N17  C18  O20     0.00   0.0  0
 0SO  CONST_36  C11  N17  C18  N19   180.00   0.0  0
 0SO  CONST_37  O20  C18  N19  C21     0.00   0.0  0
 0SO  CONST_38  N17  C18  N19  C21   180.00   0.0  0
 0SO  CONST_39  H15  N19  C18  O20   180.00   0.0  0
 0SO  Var_01    C15  C13  C10  C12   -60.85  30.0  2
 0SO  Var_02    H30  C7   C3   C5    102.45  30.0  2
 0SO  Var_03    H21  C15  C13  C10    59.95  30.0  3
 0SO  Var_04    H24  C14  C13  C10    60.24  30.0  3
 0SO  Var_05    H18  C16  C13  C10    61.42  30.0  3
 0SO  Var_06    C23  N24  C25  O27     5.12  30.0  2
 0SO  Var_07    C31  C28  O26  C25   179.72  30.0  3
 0SO  Var_08    C22  C23  N24  C25  -151.34  30.0  3
 0SO  Var_09    N24  C25  O26  C28  -179.38  30.0  3
 0SO  Var_10    C21  C22  C23  N24  -179.07  30.0  3
 0SO  Var_11    N19  C21  C22  C23  -178.88  30.0  3
 0SO  Var_12    C18  N19  C21  C22  -169.32  30.0  3
 0SO  Var_13    H1   C31  C28  O26   -61.42  30.0  3
 0SO  Var_14    H4   C30  C28  O26  -171.66  30.0  3
 0SO  Var_15    H7   C29  C28  O26    51.17  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
 0SO  plan-1  N17  0.020
 0SO  plan-1  C11  0.020
 0SO  plan-1  C12  0.020
 0SO  plan-1  C10  0.020
 0SO  plan-1  C13  0.020
 0SO  plan-1  N9   0.020
 0SO  plan-1  N8   0.020
 0SO  plan-1  C4   0.020
 0SO  plan-1  H17  0.020
 0SO  plan-2  N8   0.020
 0SO  plan-2  C4   0.020
 0SO  plan-2  C2   0.020
 0SO  plan-2  C6   0.020
 0SO  plan-2  C5   0.020
 0SO  plan-2  C3   0.020
 0SO  plan-2  C7   0.020
 0SO  plan-2  C1   0.020
 0SO  plan-2  H27  0.020
 0SO  plan-2  H28  0.020
 0SO  plan-2  H29  0.020
 0SO  plan-2  H33  0.020
 0SO  plan-3  C21  0.020
 0SO  plan-3  N19  0.020
 0SO  plan-3  C18  0.020
 0SO  plan-3  O20  0.020
 0SO  plan-3  N17  0.020
 0SO  plan-3  C11  0.020
 0SO  plan-3  H15  0.020
 0SO  plan-3  H16  0.020
 0SO  plan-4  O27  0.020
 0SO  plan-4  C25  0.020
 0SO  plan-4  O26  0.020
 0SO  plan-4  N24  0.020

