# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 11:14:11 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)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
 0SU  0SU  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea  ligand  47  23  .  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_0SU
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
 0SU  O23  O  O     0  -0.512  -2.5816  -1.9078  -0.4934
 0SU  C18  C  C     0   0.738  -2.4731  -0.7289  -0.1979
 0SU  N19  N  NH1   0  -0.682  -3.5141   0.1169  -0.0529
 0SU  C20  C  CH2   0  -0.293  -4.8837  -0.2708  -0.3011
 0SU  C21  C  CH2   0  -0.172  -5.8231   0.4305   0.6551
 0SU  O22  O  OH1   0  -0.674  -5.7075   1.8237   0.4584
 0SU  N17  N  NH1   0  -0.792  -1.2487  -0.1355   0.0328
 0SU  C10  C  CR5   0   0.651  -0.0430  -0.7977  -0.0301
 0SU  C11  C  CR15  0  -0.553   0.2980  -2.1307  -0.0249
 0SU  C9   C  CR5   0   0.353   1.7113  -2.1366  -0.0380
 0SU  C12  C  CT    0  -0.193   2.6080  -3.3460  -0.0409
 0SU  C15  C  CH3   0  -0.630   2.3228  -4.1862   1.2100
 0SU  C14  C  CH3   0  -0.630   2.3134  -4.1853  -1.2902
 0SU  C13  C  CH3   0  -0.636   4.0811  -2.9403  -0.0461
 0SU  N8   N  N     0  -0.322   2.1935  -0.9146  -0.0493
 0SU  N7   N  NR5   0  -0.456   1.1210  -0.0988  -0.0617
 0SU  C4   C  CR6   0   0.271   1.3036   1.3007  -0.0665
 0SU  C2   C  CR16  0  -0.255   2.1308   1.8882   0.8850
 0SU  C6   C  CR16  0  -0.283   0.6800   2.0893  -1.0239
 0SU  C5   C  CR16  0  -0.300   0.8731   3.4646  -1.0141
 0SU  C3   C  CR6   0   0.100   1.7007   4.0711  -0.0751
 0SU  C16  C  CH3   0  -0.722   1.9332   5.5533  -0.0777
 0SU  C1   C  CR16  0  -0.292   2.3281   3.2576   0.8700
 0SU  H1   H  HNH1  0   0.394  -3.3449   1.1011   0.0835
 0SU  H2   H  HCH2  0   0.238  -5.1717  -0.0534  -1.3353
 0SU  H3   H  HCH2  0   0.254  -4.9825  -1.3454  -0.1580
 0SU  H4   H  HCH2  0   0.210  -6.8420   0.0753   0.4596
 0SU  H5   H  HCH2  0   0.209  -5.5680   0.1455   1.6820
 0SU  H6   H  HOH1  0   0.460  -6.1314   2.2722   1.1951
 0SU  H7   H  HNH1  0   0.414  -1.2266   0.8313   0.3221
 0SU  H8   H  HCR5  0   0.266  -0.3696  -2.9718   0.0006
 0SU  H9   H  HCH3  0   0.226   1.2884  -4.5321   1.2385
 0SU  H10  H  HCH3  0   0.226   2.9674  -5.0676   1.2281
 0SU  H11  H  HCH3  0   0.228   2.5095  -3.6156   2.1215
 0SU  H12  H  HCH3  0   0.228   2.4921  -3.6135  -2.2024
 0SU  H13  H  HCH3  0   0.226   2.9584  -5.0663  -1.3144
 0SU  H14  H  HCH3  0   0.226   1.2787  -4.5313  -1.3100
 0SU  H15  H  HCH3  0   0.225   4.3443  -2.3512   0.8333
 0SU  H16  H  HCH3  0   0.225   4.7045  -3.8362  -0.0460
 0SU  H17  H  HCH3  0   0.225   4.3384  -2.3553  -0.9300
 0SU  H18  H  HCR6  0   0.268   2.6148   1.2738   1.6325
 0SU  H19  H  HCR6  0   0.282   0.0608   1.6375  -1.7886
 0SU  H20  H  HCR6  0   0.257   0.3796   4.0684  -1.7656
 0SU  H21  H  HCH3  0   0.249   1.7361   5.9870   0.9034
 0SU  H22  H  HCH3  0   0.251   2.9695   5.7856  -0.3288
 0SU  H23  H  HCH3  0   0.246   1.2965   6.0583  -0.8022
 0SU  H24  H  HCR6  0   0.256   2.9747   3.7053   1.6154

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
 0SU  C21  O22  single    1.412  0.020  1.412
 0SU  C21  C20  single    1.513  0.020  1.513
 0SU  C20  N19  single    1.445  0.020  1.445
 0SU  N19  C18  single    1.349  0.020  1.349
 0SU  O23  C18  double    1.220  0.020  1.220
 0SU  C18  N17  single    1.380  0.020  1.380
 0SU  N17  C10  single    1.377  0.020  1.377
 0SU  C10  C11  aromatic  1.376  0.020  1.376
 0SU  C10  N7   aromatic  1.358  0.020  1.358
 0SU  C6   C5   aromatic  1.389  0.020  1.389
 0SU  C6   C4   aromatic  1.388  0.020  1.388
 0SU  C5   C3   aromatic  1.391  0.020  1.391
 0SU  C11  C9   aromatic  1.413  0.020  1.413
 0SU  N7   C4   single    1.411  0.020  1.411
 0SU  N7   N8   aromatic  1.348  0.020  1.348
 0SU  C15  C12  single    1.534  0.020  1.534
 0SU  C4   C2   aromatic  1.391  0.020  1.391
 0SU  C9   N8   aromatic  1.314  0.020  1.314
 0SU  C9   C12  single    1.506  0.020  1.506
 0SU  C3   C16  single    1.500  0.020  1.500
 0SU  C3   C1   aromatic  1.396  0.020  1.396
 0SU  C12  C14  single    1.534  0.020  1.534
 0SU  C12  C13  single    1.528  0.020  1.528
 0SU  C2   C1   aromatic  1.384  0.020  1.384
 0SU  N19  H1   single    0.860  0.020  1.020
 0SU  C20  H2   single    0.970  0.020  1.090
 0SU  C20  H3   single    0.970  0.020  1.090
 0SU  C21  H4   single    0.970  0.020  1.090
 0SU  C21  H5   single    0.970  0.020  1.090
 0SU  O22  H6   single    0.850  0.020  0.980
 0SU  N17  H7   single    0.860  0.020  1.020
 0SU  C11  H8   single    0.930  0.020  1.080
 0SU  C15  H9   single    0.970  0.020  1.090
 0SU  C15  H10  single    0.970  0.020  1.090
 0SU  C15  H11  single    0.970  0.020  1.090
 0SU  C14  H12  single    0.970  0.020  1.090
 0SU  C14  H13  single    0.970  0.020  1.090
 0SU  C14  H14  single    0.970  0.020  1.090
 0SU  C13  H15  single    0.970  0.020  1.090
 0SU  C13  H16  single    0.970  0.020  1.090
 0SU  C13  H17  single    0.970  0.020  1.090
 0SU  C2   H18  single    0.930  0.020  1.080
 0SU  C6   H19  single    0.930  0.020  1.080
 0SU  C5   H20  single    0.930  0.020  1.080
 0SU  C16  H21  single    0.970  0.020  1.090
 0SU  C16  H22  single    0.970  0.020  1.090
 0SU  C16  H23  single    0.970  0.020  1.090
 0SU  C1   H24  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
 0SU  N17  C18  N19  113.40  3.000
 0SU  N17  C18  O23  122.33  3.000
 0SU  N19  C18  O23  124.27  3.000
 0SU  H1   N19  C20  116.38  3.000
 0SU  H1   N19  C18  119.81  3.000
 0SU  C20  N19  C18  123.01  3.000
 0SU  H3   C20  H2   107.23  3.000
 0SU  H3   C20  C21  108.55  3.000
 0SU  H2   C20  C21  109.97  3.000
 0SU  H3   C20  N19  109.17  3.000
 0SU  H2   C20  N19  110.99  3.000
 0SU  C21  C20  N19  110.83  3.000
 0SU  H5   C21  H4   107.40  3.000
 0SU  H5   C21  O22  111.60  3.000
 0SU  H4   C21  O22  111.77  3.000
 0SU  H5   C21  C20  109.10  3.000
 0SU  H4   C21  C20  108.31  3.000
 0SU  O22  C21  C20  108.58  3.000
 0SU  H6   O22  C21  108.52  3.000
 0SU  H7   N17  C10  117.03  3.000
 0SU  H7   N17  C18  118.63  3.000
 0SU  C10  N17  C18  124.23  3.000
 0SU  N7   C10  C11  106.63  3.000
 0SU  N7   C10  N17  120.27  3.000
 0SU  C11  C10  N17  133.06  3.000
 0SU  H8   C11  C9   128.21  3.000
 0SU  H8   C11  C10  127.20  3.000
 0SU  C9   C11  C10  104.58  3.000
 0SU  N8   C9   C12  121.90  3.000
 0SU  C12  C9   C11  126.79  3.000
 0SU  N8   C9   C11  111.31  3.000
 0SU  C13  C12  C14  109.13  3.000
 0SU  C13  C12  C15  109.12  3.000
 0SU  C14  C12  C15  109.20  3.000
 0SU  C13  C12  C9   111.16  3.000
 0SU  C14  C12  C9   109.07  3.000
 0SU  C15  C12  C9   109.13  3.000
 0SU  H11  C15  H10  107.89  3.000
 0SU  H11  C15  H9   107.83  3.000
 0SU  H10  C15  H9   107.65  3.000
 0SU  H11  C15  C12  111.28  3.000
 0SU  H10  C15  C12  110.24  3.000
 0SU  H9   C15  C12  111.79  3.000
 0SU  H14  C14  H13  107.69  3.000
 0SU  H14  C14  H12  107.83  3.000
 0SU  H13  C14  H12  107.91  3.000
 0SU  H14  C14  C12  111.74  3.000
 0SU  H13  C14  C12  110.24  3.000
 0SU  H12  C14  C12  111.27  3.000
 0SU  H17  C13  H16  107.80  3.000
 0SU  H17  C13  H15  107.86  3.000
 0SU  H16  C13  H15  107.78  3.000
 0SU  H17  C13  C12  111.88  3.000
 0SU  H16  C13  C12  109.43  3.000
 0SU  H15  C13  C12  111.92  3.000
 0SU  N7   N8   C9   105.72  3.000
 0SU  C4   N7   N8   119.82  3.000
 0SU  N8   N7   C10  111.74  3.000
 0SU  C4   N7   C10  128.41  3.000
 0SU  C6   C4   C2   119.93  3.000
 0SU  C2   C4   N7   119.57  3.000
 0SU  C6   C4   N7   120.50  3.000
 0SU  H18  C2   C1   120.39  3.000
 0SU  H18  C2   C4   119.92  3.000
 0SU  C1   C2   C4   119.70  3.000
 0SU  H19  C6   C5   119.85  3.000
 0SU  H19  C6   C4   120.46  3.000
 0SU  C5   C6   C4   119.68  3.000
 0SU  H20  C5   C3   119.76  3.000
 0SU  H20  C5   C6   118.94  3.000
 0SU  C3   C5   C6   121.29  3.000
 0SU  C1   C3   C16  120.48  3.000
 0SU  C1   C3   C5   118.05  3.000
 0SU  C16  C3   C5   121.46  3.000
 0SU  H23  C16  H22  107.67  3.000
 0SU  H23  C16  H21  107.96  3.000
 0SU  H22  C16  H21  107.10  3.000
 0SU  H23  C16  C3   111.64  3.000
 0SU  H22  C16  C3   110.97  3.000
 0SU  H21  C16  C3   111.30  3.000
 0SU  H24  C1   C3   119.55  3.000
 0SU  H24  C1   C2   119.11  3.000
 0SU  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
 0SU  CONST_01  N8   C9   C11  C10    0.00   0.0  0
 0SU  CONST_04  C9   N8   N7   C10    0.00   0.0  0
 0SU  CONST_05  C4   N7   C10  C11  180.00   0.0  0
 0SU  CONST_06  N8   N7   C10  C11    0.00   0.0  0
 0SU  CONST_07  N7   N8   C9   C11    0.00   0.0  0
 0SU  CONST_08  N7   C10  C11  C9     0.00   0.0  0
 0SU  CONST_09  C4   N7   N8   C9   180.00   0.0  0
 0SU  CONST_12  C5   C6   C4   N7   180.00   0.0  0
 0SU  CONST_13  C1   C2   C4   N7   180.00   0.0  0
 0SU  CONST_14  C3   C5   C6   C4     0.00   0.0  0
 0SU  CONST_15  C3   C1   C2   C4     0.00   0.0  0
 0SU  CONST_16  C5   C6   C4   C2     0.00   0.0  0
 0SU  CONST_17  C5   C3   C1   C2     0.00   0.0  0
 0SU  CONST_18  C1   C3   C5   C6     0.00   0.0  0
 0SU  CONST_19  C1   C2   C4   C6     0.00   0.0  0
 0SU  CONST_20  C9   C11  C10  N17  180.00   0.0  0
 0SU  CONST_21  C4   N7   C10  N17    0.00   0.0  0
 0SU  CONST_22  N8   N7   C10  N17  180.00   0.0  0
 0SU  CONST_23  C12  C9   C11  C10  180.00   0.0  0
 0SU  CONST_24  N7   N8   C9   C12  180.00   0.0  0
 0SU  CONST_25  C16  C3   C1   C2   180.00   0.0  0
 0SU  CONST_26  C16  C3   C5   C6   180.00   0.0  0
 0SU  CONST_27  H8   C11  C9   N8   180.00   0.0  0
 0SU  CONST_28  H19  C6   C4   N7     0.00   0.0  0
 0SU  CONST_29  H18  C2   C4   N7     0.00   0.0  0
 0SU  CONST_30  H20  C5   C6   C4   180.00   0.0  0
 0SU  CONST_31  H24  C1   C2   C4   180.00   0.0  0
 0SU  CONST_33  N7   C10  N17  C18  180.00   0.0  0
 0SU  CONST_35  C10  N17  C18  O23    0.00   0.0  0
 0SU  CONST_36  C10  N17  C18  N19  180.00   0.0  0
 0SU  CONST_37  C20  N19  C18  O23    0.00   0.0  0
 0SU  CONST_38  N17  C18  N19  C20  180.00   0.0  0
 0SU  CONST_39  H1   N19  C18  O23  180.00   0.0  0
 0SU  Var_01    C15  C12  C9   C11  -59.19  30.0  2
 0SU  Var_02    H21  C16  C3   C5   127.48  30.0  2
 0SU  Var_03    H9   C15  C12  C9    60.52  30.0  3
 0SU  Var_04    H12  C14  C12  C9    60.01  30.0  3
 0SU  Var_05    H15  C13  C12  C9    60.47  30.0  3
 0SU  Var_06    C21  C20  N19  C18  145.25  30.0  1
 0SU  Var_07    O22  C21  C20  N19   60.83  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
 0SU  plan-1  N17  0.020
 0SU  plan-1  C10  0.020
 0SU  plan-1  C11  0.020
 0SU  plan-1  C9   0.020
 0SU  plan-1  C12  0.020
 0SU  plan-1  N8   0.020
 0SU  plan-1  N7   0.020
 0SU  plan-1  C4   0.020
 0SU  plan-1  H8   0.020
 0SU  plan-2  N7   0.020
 0SU  plan-2  C4   0.020
 0SU  plan-2  C2   0.020
 0SU  plan-2  C6   0.020
 0SU  plan-2  C5   0.020
 0SU  plan-2  C3   0.020
 0SU  plan-2  C16  0.020
 0SU  plan-2  C1   0.020
 0SU  plan-2  H18  0.020
 0SU  plan-2  H19  0.020
 0SU  plan-2  H20  0.020
 0SU  plan-2  H24  0.020
 0SU  plan-3  O23  0.020
 0SU  plan-3  C18  0.020
 0SU  plan-3  N19  0.020
 0SU  plan-3  C20  0.020
 0SU  plan-3  N17  0.020
 0SU  plan-3  C10  0.020
 0SU  plan-3  H1   0.020
 0SU  plan-3  H7   0.020

