# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 13:01:41 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)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
 0SV  0SV  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea  ligand  56  26  .  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_0SV
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
 0SV  O20  O  O     0  -0.515   -1.3171  -2.1375  -0.2293
 0SV  C18  C  C     0   0.753   -1.2310  -0.9298  -0.0727
 0SV  N19  N  NH1   0  -0.697   -2.3006  -0.1170   0.0206
 0SV  C21  C  CH2   0  -0.226   -3.6502  -0.6417   0.0003
 0SV  C22  C  CH2   0  -0.472   -4.6697   0.4842   0.0295
 0SV  C23  C  CH2   0  -0.429   -6.0929  -0.0584   0.0249
 0SV  C24  C  CH2   0  -0.453   -7.1490   1.0381   0.0392
 0SV  C25  C  CH2   0  -0.137   -8.5528   0.4651   0.0418
 0SV  O26  O  OH1   0  -0.676   -9.4870   1.5235   0.0492
 0SV  N17  N  NH1   0  -0.795   -0.0177  -0.2783   0.0194
 0SV  C1   C  CR5   0   0.651    1.2053  -0.9078  -0.0366
 0SV  N5   N  NR5   0  -0.461    2.3503  -0.1777  -0.0546
 0SV  N4   N  N     0  -0.321    3.4458  -0.9645  -0.0472
 0SV  C3   C  CR5   0   0.352    2.9960  -2.1983  -0.0489
 0SV  C12  C  CT    0  -0.192    3.9231  -3.3844  -0.0608
 0SV  C15  C  CH3   0  -0.631    3.6693  -4.2064  -1.3301
 0SV  C14  C  CH3   0  -0.636    5.3852  -2.9430  -0.0340
 0SV  C13  C  CH3   0  -0.632    3.6390  -4.2553   1.1692
 0SV  C2   C  CR15  0  -0.558    1.5830  -2.2321  -0.0434
 0SV  C6   C  CR6   0   0.268    2.4937   1.2260  -0.0278
 0SV  C11  C  CR16  0  -0.288    1.8762   2.0160  -0.9885
 0SV  C9   C  CR16  0  -0.298    2.0218   3.3961  -0.9417
 0SV  C7   C  CR6   0   0.100    2.7963   4.0073   0.0393
 0SV  C16  C  CH3   0  -0.721    2.9398   5.4992   0.1014
 0SV  C8   C  CR16  0  -0.294    3.4266   3.1926   0.9808
 0SV  C10  C  CR16  0  -0.253    3.2746   1.8171   0.9592
 0SV  H1   H  HNH1  0   0.401   -2.1794   0.8744   0.1481
 0SV  H2   H  HCH2  0   0.230   -3.7994  -1.2461  -0.8981
 0SV  H3   H  HCH2  0   0.228   -3.8102  -1.3042   0.8567
 0SV  H4   H  HCH2  0   0.231   -4.5165   1.1014   0.9209
 0SV  H5   H  HCH2  0   0.232   -4.5210   1.1386  -0.8353
 0SV  H6   H  HCH2  0   0.220   -6.2342  -0.6916  -0.8573
 0SV  H7   H  HCH2  0   0.220   -6.2314  -0.7120   0.8925
 0SV  H8   H  HCH2  0   0.221   -7.0130   1.6701   0.9226
 0SV  H9   H  HCH2  0   0.221   -7.0213   1.6849  -0.8345
 0SV  H10  H  HCH2  0   0.187   -8.6813  -0.1772  -0.8404
 0SV  H11  H  HCH2  0   0.187   -8.6753  -0.1827   0.9209
 0SV  H12  H  HOH1  0   0.452  -10.3701   1.1442   0.0505
 0SV  H13  H  HNH1  0   0.414   -0.0168   0.7138   0.2054
 0SV  H14  H  HCH3  0   0.228    3.8431  -3.6122  -2.2289
 0SV  H15  H  HCH3  0   0.226    4.3385  -5.0688  -1.3623
 0SV  H16  H  HCH3  0   0.227    2.6449  -4.5804  -1.3704
 0SV  H17  H  HCH3  0   0.225    5.6210  -2.3724   0.8653
 0SV  H18  H  HCH3  0   0.224    6.0302  -3.8234  -0.0490
 0SV  H19  H  HCH3  0   0.225    5.6411  -2.3274  -0.8970
 0SV  H20  H  HCH3  0   0.227    2.6135  -4.6281   1.1725
 0SV  H21  H  HCH3  0   0.227    4.3058  -5.1201   1.1833
 0SV  H22  H  HCH3  0   0.228    3.7937  -3.6964   2.0938
 0SV  H23  H  HCR5  0   0.268    0.9389  -3.0915  -0.0330
 0SV  H24  H  HCR6  0   0.284    1.3010   1.5607  -1.7852
 0SV  H25  H  HCR6  0   0.258    1.5342   4.0011  -1.6963
 0SV  H26  H  HCH3  0   0.252    2.3356   5.9137   0.9106
 0SV  H27  H  HCH3  0   0.248    3.9725   5.7930   0.2900
 0SV  H28  H  HCH3  0   0.246    2.6161   5.9723  -0.8246
 0SV  H29  H  HCR6  0   0.257    4.0391   3.6432   1.7528
 0SV  H30  H  HCR6  0   0.269    3.7591   1.2014   1.7055

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
 0SV  O26  C25  single    1.412  0.020  1.412
 0SV  C25  C24  single    1.516  0.020  1.516
 0SV  C24  C23  single    1.522  0.020  1.522
 0SV  C23  C22  single    1.523  0.020  1.523
 0SV  C22  C21  single    1.519  0.020  1.519
 0SV  C21  N19  single    1.448  0.020  1.448
 0SV  N19  C18  single    1.347  0.020  1.347
 0SV  O20  C18  double    1.221  0.020  1.221
 0SV  C18  N17  single    1.380  0.020  1.380
 0SV  N17  C1   single    1.377  0.020  1.377
 0SV  C11  C9   aromatic  1.389  0.020  1.389
 0SV  C11  C6   aromatic  1.389  0.020  1.389
 0SV  C9   C7   aromatic  1.391  0.020  1.391
 0SV  C1   C2   aromatic  1.377  0.020  1.377
 0SV  C1   N5   aromatic  1.358  0.020  1.358
 0SV  C2   C3   aromatic  1.413  0.020  1.413
 0SV  N5   C6   single    1.411  0.020  1.411
 0SV  N5   N4   aromatic  1.349  0.020  1.349
 0SV  C14  C12  single    1.527  0.020  1.527
 0SV  C6   C10  aromatic  1.391  0.020  1.391
 0SV  C7   C16  single    1.500  0.020  1.500
 0SV  C7   C8   aromatic  1.396  0.020  1.396
 0SV  C3   N4   aromatic  1.313  0.020  1.313
 0SV  C3   C12  single    1.506  0.020  1.506
 0SV  C12  C15  single    1.533  0.020  1.533
 0SV  C12  C13  single    1.534  0.020  1.534
 0SV  C10  C8   aromatic  1.384  0.020  1.384
 0SV  N19  H1   single    0.860  0.020  1.020
 0SV  C21  H2   single    0.970  0.020  1.090
 0SV  C21  H3   single    0.970  0.020  1.090
 0SV  C22  H4   single    0.970  0.020  1.090
 0SV  C22  H5   single    0.970  0.020  1.090
 0SV  C23  H6   single    0.970  0.020  1.090
 0SV  C23  H7   single    0.970  0.020  1.090
 0SV  C24  H8   single    0.970  0.020  1.090
 0SV  C24  H9   single    0.970  0.020  1.090
 0SV  C25  H10  single    0.970  0.020  1.090
 0SV  C25  H11  single    0.970  0.020  1.090
 0SV  O26  H12  single    0.850  0.020  0.980
 0SV  N17  H13  single    0.860  0.020  1.020
 0SV  C15  H14  single    0.970  0.020  1.090
 0SV  C15  H15  single    0.970  0.020  1.090
 0SV  C15  H16  single    0.970  0.020  1.090
 0SV  C14  H17  single    0.970  0.020  1.090
 0SV  C14  H18  single    0.970  0.020  1.090
 0SV  C14  H19  single    0.970  0.020  1.090
 0SV  C13  H20  single    0.970  0.020  1.090
 0SV  C13  H21  single    0.970  0.020  1.090
 0SV  C13  H22  single    0.970  0.020  1.090
 0SV  C2   H23  single    0.930  0.020  1.080
 0SV  C11  H24  single    0.930  0.020  1.080
 0SV  C9   H25  single    0.930  0.020  1.080
 0SV  C16  H26  single    0.970  0.020  1.090
 0SV  C16  H27  single    0.970  0.020  1.090
 0SV  C16  H28  single    0.970  0.020  1.090
 0SV  C8   H29  single    0.930  0.020  1.080
 0SV  C10  H30  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
 0SV  N17  C18  N19  114.12  3.000
 0SV  N17  C18  O20  122.51  3.000
 0SV  N19  C18  O20  123.36  3.000
 0SV  H1   N19  C21  118.08  3.000
 0SV  H1   N19  C18  120.49  3.000
 0SV  C21  N19  C18  121.37  3.000
 0SV  H3   C21  H2   106.77  3.000
 0SV  H3   C21  C22  109.61  3.000
 0SV  H2   C21  C22  109.51  3.000
 0SV  H3   C21  N19  110.15  3.000
 0SV  H2   C21  N19  109.82  3.000
 0SV  C22  C21  N19  110.89  3.000
 0SV  H5   C22  H4   106.69  3.000
 0SV  H5   C22  C23  109.73  3.000
 0SV  H4   C22  C23  109.51  3.000
 0SV  H5   C22  C21  109.68  3.000
 0SV  H4   C22  C21  109.84  3.000
 0SV  C23  C22  C21  111.28  3.000
 0SV  H7   C23  H6   106.07  3.000
 0SV  H7   C23  C24  109.56  3.000
 0SV  H6   C23  C24  109.54  3.000
 0SV  H7   C23  C22  109.17  3.000
 0SV  H6   C23  C22  109.20  3.000
 0SV  C24  C23  C22  113.05  3.000
 0SV  H9   C24  H8   106.77  3.000
 0SV  H9   C24  C25  109.43  3.000
 0SV  H8   C24  C25  109.38  3.000
 0SV  H9   C24  C23  109.70  3.000
 0SV  H8   C24  C23  109.71  3.000
 0SV  C25  C24  C23  111.72  3.000
 0SV  H11  C25  H10  106.54  3.000
 0SV  H11  C25  O26  111.35  3.000
 0SV  H10  C25  O26  111.41  3.000
 0SV  H11  C25  C24  109.11  3.000
 0SV  H10  C25  C24  109.14  3.000
 0SV  O26  C25  C24  109.23  3.000
 0SV  H12  O26  C25  108.19  3.000
 0SV  H13  N17  C1   117.14  3.000
 0SV  H13  N17  C18  118.49  3.000
 0SV  C1   N17  C18  124.22  3.000
 0SV  C2   C1   N5   106.60  3.000
 0SV  N5   C1   N17  120.25  3.000
 0SV  C2   C1   N17  133.13  3.000
 0SV  C6   N5   N4   119.84  3.000
 0SV  N4   N5   C1   111.78  3.000
 0SV  C6   N5   C1   128.32  3.000
 0SV  C3   N4   N5   105.66  3.000
 0SV  C2   C3   C12  126.65  3.000
 0SV  C12  C3   N4   121.95  3.000
 0SV  C2   C3   N4   111.40  3.000
 0SV  C13  C12  C14  109.11  3.000
 0SV  C13  C12  C15  109.20  3.000
 0SV  C14  C12  C15  109.14  3.000
 0SV  C13  C12  C3   109.08  3.000
 0SV  C15  C12  C3   109.08  3.000
 0SV  C14  C12  C3   111.21  3.000
 0SV  H16  C15  H15  107.67  3.000
 0SV  H16  C15  H14  107.80  3.000
 0SV  H15  C15  H14  107.95  3.000
 0SV  H16  C15  C12  111.69  3.000
 0SV  H15  C15  C12  110.26  3.000
 0SV  H14  C15  C12  111.31  3.000
 0SV  H19  C14  H18  107.80  3.000
 0SV  H19  C14  H17  107.85  3.000
 0SV  H18  C14  H17  107.79  3.000
 0SV  H19  C14  C12  111.95  3.000
 0SV  H18  C14  C12  109.41  3.000
 0SV  H17  C14  C12  111.87  3.000
 0SV  H22  C13  H21  107.94  3.000
 0SV  H22  C13  H20  107.80  3.000
 0SV  H21  C13  H20  107.65  3.000
 0SV  H22  C13  C12  111.24  3.000
 0SV  H21  C13  C12  110.30  3.000
 0SV  H20  C13  C12  111.75  3.000
 0SV  H23  C2   C3   128.22  3.000
 0SV  H23  C2   C1   127.23  3.000
 0SV  C3   C2   C1   104.55  3.000
 0SV  C10  C6   C11  119.93  3.000
 0SV  C10  C6   N5   119.56  3.000
 0SV  C11  C6   N5   120.50  3.000
 0SV  H24  C11  C9   119.89  3.000
 0SV  H24  C11  C6   120.39  3.000
 0SV  C9   C11  C6   119.70  3.000
 0SV  H25  C9   C7   119.76  3.000
 0SV  H25  C9   C11  118.97  3.000
 0SV  C7   C9   C11  121.25  3.000
 0SV  C8   C7   C16  120.63  3.000
 0SV  C8   C7   C9   118.08  3.000
 0SV  C16  C7   C9   121.29  3.000
 0SV  H28  C16  H27  108.15  3.000
 0SV  H28  C16  H26  107.51  3.000
 0SV  H27  C16  H26  107.08  3.000
 0SV  H28  C16  C7   111.62  3.000
 0SV  H27  C16  C7   111.46  3.000
 0SV  H26  C16  C7   110.82  3.000
 0SV  H29  C8   C10  119.11  3.000
 0SV  H29  C8   C7   119.55  3.000
 0SV  C10  C8   C7   121.34  3.000
 0SV  H30  C10  C8   120.37  3.000
 0SV  H30  C10  C6   119.94  3.000
 0SV  C8   C10  C6   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
 0SV  CONST_01  N4   C3   C2   C1      0.00   0.0  0
 0SV  CONST_04  C3   N4   N5   C1      0.00   0.0  0
 0SV  CONST_05  C3   C2   C1   N5      0.00   0.0  0
 0SV  CONST_06  C9   C11  C6   N5    180.00   0.0  0
 0SV  CONST_07  C8   C10  C6   N5    180.00   0.0  0
 0SV  CONST_08  C2   C3   N4   N5      0.00   0.0  0
 0SV  CONST_09  C2   C1   N5   N4      0.00   0.0  0
 0SV  CONST_12  C6   N5   N4   C3    180.00   0.0  0
 0SV  CONST_13  C6   N5   C1   C2    180.00   0.0  0
 0SV  CONST_14  C7   C9   C11  C6      0.00   0.0  0
 0SV  CONST_15  C7   C8   C10  C6      0.00   0.0  0
 0SV  CONST_16  C8   C7   C9   C11     0.00   0.0  0
 0SV  CONST_17  C8   C10  C6   C11     0.00   0.0  0
 0SV  CONST_18  C10  C6   C11  C9      0.00   0.0  0
 0SV  CONST_19  C10  C8   C7   C9      0.00   0.0  0
 0SV  CONST_20  C3   C2   C1   N17   180.00   0.0  0
 0SV  CONST_21  C6   N5   C1   N17     0.00   0.0  0
 0SV  CONST_22  N4   N5   C1   N17   180.00   0.0  0
 0SV  CONST_23  C12  C3   C2   C1    180.00   0.0  0
 0SV  CONST_24  C12  C3   N4   N5    180.00   0.0  0
 0SV  CONST_25  C16  C7   C9   C11   180.00   0.0  0
 0SV  CONST_26  C10  C8   C7   C16   180.00   0.0  0
 0SV  CONST_27  H23  C2   C1   N5    180.00   0.0  0
 0SV  CONST_28  H24  C11  C6   N5      0.00   0.0  0
 0SV  CONST_29  H30  C10  C6   N5      0.00   0.0  0
 0SV  CONST_30  H25  C9   C11  C6    180.00   0.0  0
 0SV  CONST_31  H29  C8   C10  C6    180.00   0.0  0
 0SV  CONST_32  C2   C1   N17  C18     0.00   0.0  0
 0SV  CONST_33  N5   C1   N17  C18   180.00   0.0  0
 0SV  CONST_34  H13  N17  C1   N5      0.00   0.0  0
 0SV  CONST_35  C1   N17  C18  O20     0.00   0.0  0
 0SV  CONST_36  C1   N17  C18  N19   180.00   0.0  0
 0SV  CONST_37  C21  N19  C18  O20     0.00   0.0  0
 0SV  CONST_38  N17  C18  N19  C21   180.00   0.0  0
 0SV  CONST_39  H1   N19  C18  O20   180.00   0.0  0
 0SV  Var_01    C14  C12  C3   N4      1.45  30.0  2
 0SV  Var_02    H26  C16  C7   C9    104.26  30.0  2
 0SV  Var_03    H17  C14  C12  C3     60.94  30.0  3
 0SV  Var_04    H14  C15  C12  C3     59.77  30.0  3
 0SV  Var_05    H20  C13  C12  C3     60.61  30.0  3
 0SV  Var_06    C22  C21  N19  C18  -176.33  30.0  1
 0SV  Var_07    C23  C22  C21  N19  -179.33  30.0  2
 0SV  Var_08    C24  C23  C22  C21  -179.41  30.0  1
 0SV  Var_09    C25  C24  C23  C22  -179.70  30.0  1
 0SV  Var_10    O26  C25  C24  C23  -179.74  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
 0SV  plan-1  N17  0.020
 0SV  plan-1  C1   0.020
 0SV  plan-1  N5   0.020
 0SV  plan-1  N4   0.020
 0SV  plan-1  C3   0.020
 0SV  plan-1  C12  0.020
 0SV  plan-1  C2   0.020
 0SV  plan-1  C6   0.020
 0SV  plan-1  H23  0.020
 0SV  plan-2  N5   0.020
 0SV  plan-2  C6   0.020
 0SV  plan-2  C11  0.020
 0SV  plan-2  C9   0.020
 0SV  plan-2  C7   0.020
 0SV  plan-2  C16  0.020
 0SV  plan-2  C8   0.020
 0SV  plan-2  C10  0.020
 0SV  plan-2  H24  0.020
 0SV  plan-2  H25  0.020
 0SV  plan-2  H29  0.020
 0SV  plan-2  H30  0.020
 0SV  plan-3  O20  0.020
 0SV  plan-3  C18  0.020
 0SV  plan-3  N19  0.020
 0SV  plan-3  C21  0.020
 0SV  plan-3  N17  0.020
 0SV  plan-3  C1   0.020
 0SV  plan-3  H1   0.020
 0SV  plan-3  H13  0.020

