# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:56:14 2021
#   Inital geometry file: a 94 line input string
#   Ligand name: 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O
#
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
 UMJ  UMJ  '1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid'  ligand  37  19  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UMJ
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
 UMJ  C2   C  CR16  0  -0.241  -33.2115  4.4166  17.8749
 UMJ  C3   C  CR16  0  -0.266  -34.5154  4.2271  18.3167
 UMJ  C5   C  CR16  0  -0.295  -34.6732  2.2492  16.9557
 UMJ  C7   C  CR5   0   0.345  -30.3260  2.8880  13.4885
 UMJ  C9   C  CR5   0   0.294  -32.5303  2.7863  13.4044
 UMJ  C10  C  C     0   0.518  -33.9285  2.9535  12.9897
 UMJ  C11  C  CT    0  -0.191  -28.8737  3.1860  13.2237
 UMJ  C12  C  CH3   0  -0.634  -28.5159  2.7192  11.8079
 UMJ  C13  C  CH3   0  -0.632  -28.6556  4.7004  13.3287
 UMJ  O1   O  OH1   0  -0.589  -34.7857  2.2210  13.6788
 UMJ  O    O  O     0  -0.433  -34.2429  3.6916  12.0878
 UMJ  C8   C  CR15  0  -0.501  -31.4390  3.3151  12.7505
 UMJ  C14  C  CH3   0  -0.640  -27.9764  2.4699  14.2316
 UMJ  N1   N  N     0  -0.279  -30.7237  2.1572  14.5183
 UMJ  N    N  NR5   0  -0.333  -32.0454  2.0865  14.4629
 UMJ  C    C  CR6   0   0.097  -33.3689  2.4316  16.5113
 UMJ  C4   C  CR16  0  -0.245  -35.2436  3.1386  17.8576
 UMJ  C1   C  CR16  0  -0.282  -32.6409  3.5224  16.9807
 UMJ  H1   H  HCR6  0   0.257  -32.6356  5.2610  18.2312
 UMJ  H2   H  HCR6  0   0.257  -34.9611  4.9250  19.0138
 UMJ  H3   H  HCR6  0   0.252  -35.2521  1.4094  16.5910
 UMJ  H4   H  HCH3  0   0.230  -28.6778  1.6460  11.6940
 UMJ  H5   H  HCH3  0   0.228  -29.1110  3.2313  11.0499
 UMJ  H6   H  HCH3  0   0.230  -27.4649  2.9251  11.5962
 UMJ  H7   H  HCH3  0   0.229  -28.8963  5.0670  14.3282
 UMJ  H8   H  HCH3  0   0.229  -27.6136  4.9512  13.1210
 UMJ  H9   H  HCH3  0   0.228  -29.2756  5.2440  12.6137
 UMJ  H10  H  HOH1  0   0.494  -35.6903  2.3815  13.3689
 UMJ  H11  H  HCR5  0   0.274  -31.4584  3.9171  11.8567
 UMJ  H12  H  HCH3  0   0.228  -28.1964  2.7701  15.2563
 UMJ  H13  H  HCH3  0   0.227  -28.0869  1.3866  14.1695
 UMJ  H14  H  HCH3  0   0.228  -26.9311  2.7101  14.0299
 UMJ  H15  H  HCH2  0   0.283  -33.4867  0.7498  15.1732
 UMJ  H16  H  HCH2  0   0.293  -31.9882  0.8477  16.0750
 UMJ  H17  H  HCR6  0   0.257  -36.2610  2.9846  18.1933
 UMJ  H18  H  HCR6  0   0.250  -31.6206  3.6792  16.6511
 UMJ  C6   C  CH2   0  -0.369  -32.7435  1.4423  15.5613

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
 UMJ  C12  C11  single    1.533  0.020  1.533
 UMJ  C13  C11  single    1.534  0.020  1.534
 UMJ  O    C10  double    1.207  0.020  1.207
 UMJ  C8   C9   aromatic  1.378  0.020  1.378
 UMJ  C8   C7   aromatic  1.402  0.020  1.402
 UMJ  C10  O1   single    1.321  0.020  1.321
 UMJ  C10  C9   single    1.468  0.020  1.468
 UMJ  C11  C7   single    1.506  0.020  1.506
 UMJ  C11  C14  single    1.528  0.020  1.528
 UMJ  C9   N    aromatic  1.358  0.020  1.358
 UMJ  C7   N1   aromatic  1.324  0.020  1.324
 UMJ  N    N1   aromatic  1.325  0.020  1.325
 UMJ  N    C6   single    1.452  0.020  1.452
 UMJ  C6   C    single    1.507  0.020  1.507
 UMJ  C    C5   aromatic  1.390  0.020  1.390
 UMJ  C    C1   aromatic  1.393  0.020  1.393
 UMJ  C5   C4   aromatic  1.389  0.020  1.389
 UMJ  C1   C2   aromatic  1.387  0.020  1.387
 UMJ  C4   C3   aromatic  1.388  0.020  1.388
 UMJ  C2   C3   aromatic  1.390  0.020  1.390
 UMJ  C2   H1   single    0.930  0.020  1.080
 UMJ  C3   H2   single    0.930  0.020  1.080
 UMJ  C5   H3   single    0.930  0.020  1.080
 UMJ  C12  H4   single    0.970  0.020  1.090
 UMJ  C12  H5   single    0.970  0.020  1.090
 UMJ  C12  H6   single    0.970  0.020  1.090
 UMJ  C13  H7   single    0.970  0.020  1.090
 UMJ  C13  H8   single    0.970  0.020  1.090
 UMJ  C13  H9   single    0.970  0.020  1.090
 UMJ  O1   H10  single    0.850  0.020  0.980
 UMJ  C8   H11  single    0.930  0.020  1.080
 UMJ  C14  H12  single    0.970  0.020  1.090
 UMJ  C14  H13  single    0.970  0.020  1.090
 UMJ  C14  H14  single    0.970  0.020  1.090
 UMJ  C6   H15  single    0.970  0.020  1.090
 UMJ  C6   H16  single    0.970  0.020  1.090
 UMJ  C4   H17  single    0.930  0.020  1.080
 UMJ  C1   H18  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
 UMJ  H1   C2   C1   119.75  3.000
 UMJ  H1   C2   C3   120.06  3.000
 UMJ  C1   C2   C3   120.20  3.000
 UMJ  H2   C3   C4   120.18  3.000
 UMJ  H2   C3   C2   120.21  3.000
 UMJ  C4   C3   C2   119.61  3.000
 UMJ  H3   C5   C4   119.70  3.000
 UMJ  H3   C5   C    119.71  3.000
 UMJ  C4   C5   C    120.59  3.000
 UMJ  N1   C7   C8   109.82  3.000
 UMJ  N1   C7   C11  122.40  3.000
 UMJ  C8   C7   C11  127.78  3.000
 UMJ  N    C9   C8   106.55  3.000
 UMJ  N    C9   C10  128.23  3.000
 UMJ  C8   C9   C10  125.21  3.000
 UMJ  O    C10  O1   124.03  3.000
 UMJ  O1   C10  C9   114.04  3.000
 UMJ  O    C10  C9   121.92  3.000
 UMJ  C14  C11  C13  109.52  3.000
 UMJ  C14  C11  C12  109.24  3.000
 UMJ  C13  C11  C12  109.31  3.000
 UMJ  C14  C11  C7   110.95  3.000
 UMJ  C13  C11  C7   108.69  3.000
 UMJ  C12  C11  C7   109.10  3.000
 UMJ  H6   C12  H5   107.57  3.000
 UMJ  H6   C12  H4   107.94  3.000
 UMJ  H5   C12  H4   107.94  3.000
 UMJ  H6   C12  C11  110.26  3.000
 UMJ  H5   C12  C11  111.80  3.000
 UMJ  H4   C12  C11  111.17  3.000
 UMJ  H9   C13  H8   107.64  3.000
 UMJ  H9   C13  H7   107.90  3.000
 UMJ  H8   C13  H7   107.91  3.000
 UMJ  H9   C13  C11  111.49  3.000
 UMJ  H8   C13  C11  110.46  3.000
 UMJ  H7   C13  C11  111.28  3.000
 UMJ  H10  O1   C10  110.29  3.000
 UMJ  H11  C8   C9   126.43  3.000
 UMJ  H11  C8   C7   128.38  3.000
 UMJ  C9   C8   C7   105.19  3.000
 UMJ  H14  C14  H13  107.76  3.000
 UMJ  H14  C14  H12  107.84  3.000
 UMJ  H13  C14  H12  107.85  3.000
 UMJ  H14  C14  C11  109.73  3.000
 UMJ  H13  C14  C11  111.63  3.000
 UMJ  H12  C14  C11  111.88  3.000
 UMJ  N    N1   C7   107.26  3.000
 UMJ  C6   N    N1   118.14  3.000
 UMJ  C6   N    C9   130.26  3.000
 UMJ  N1   N    C9   111.18  3.000
 UMJ  C1   C    C6   120.63  3.000
 UMJ  C1   C    C5   119.04  3.000
 UMJ  C6   C    C5   120.31  3.000
 UMJ  H17  C4   C5   119.74  3.000
 UMJ  H17  C4   C3   120.15  3.000
 UMJ  C5   C4   C3   120.10  3.000
 UMJ  H18  C1   C    120.19  3.000
 UMJ  H18  C1   C2   119.35  3.000
 UMJ  C    C1   C2   120.46  3.000
 UMJ  H16  C6   H15  107.12  3.000
 UMJ  H16  C6   C    110.40  3.000
 UMJ  H15  C6   C    111.06  3.000
 UMJ  H16  C6   N    105.39  3.000
 UMJ  H15  C6   N    109.94  3.000
 UMJ  C    C6   N    112.64  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
 UMJ  CONST_01  C5   C    C1   C2     0.00   0.0  0
 UMJ  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 UMJ  CONST_03  C    C5   C4   C3     0.00   0.0  0
 UMJ  CONST_04  C    C1   C2   C3     0.00   0.0  0
 UMJ  CONST_05  N    C9   C8   C7     0.00   0.0  0
 UMJ  CONST_06  C9   N    N1   C7     0.00   0.0  0
 UMJ  CONST_07  N1   C7   C8   C9     0.00   0.0  0
 UMJ  CONST_08  N1   N    C9   C8     0.00   0.0  0
 UMJ  CONST_09  N    N1   C7   C8     0.00   0.0  0
 UMJ  CONST_10  C1   C    C5   C4     0.00   0.0  0
 UMJ  CONST_11  C1   C2   C3   C4     0.00   0.0  0
 UMJ  CONST_12  C6   C    C1   C2   180.00   0.0  0
 UMJ  CONST_13  C10  C9   C8   C7   180.00   0.0  0
 UMJ  CONST_14  C6   N    N1   C7   180.00   0.0  0
 UMJ  CONST_15  C11  C7   C8   C9   180.00   0.0  0
 UMJ  CONST_16  N1   N    C9   C10  180.00   0.0  0
 UMJ  CONST_17  N    N1   C7   C11  180.00   0.0  0
 UMJ  CONST_18  C6   N    C9   C8   180.00   0.0  0
 UMJ  CONST_19  C4   C5   C    C6   180.00   0.0  0
 UMJ  CONST_20  H17  C4   C3   C2   180.00   0.0  0
 UMJ  CONST_21  H3   C5   C4   C3   180.00   0.0  0
 UMJ  CONST_22  H18  C1   C2   C3   180.00   0.0  0
 UMJ  CONST_23  H2   C3   C4   C5   180.00   0.0  0
 UMJ  CONST_24  H11  C8   C7   N1   180.00   0.0  0
 UMJ  CONST_25  H1   C2   C1   C    180.00   0.0  0
 UMJ  CONST_26  H10  O1   C10  C9   180.00   0.0  0
 UMJ  Var_01    N    C6   C    C5   134.34  30.0  2
 UMJ  Var_02    C    C6   N    C9   -69.74  30.0  2
 UMJ  Var_03    C8   C7   C11  C12  -56.84  30.0  2
 UMJ  Var_04    C8   C9   C10  O1   172.17  30.0  2
 UMJ  Var_05    H4   C12  C11  C7   -60.24  30.0  3
 UMJ  Var_06    H7   C13  C11  C7    61.33  30.0  3
 UMJ  Var_07    H12  C14  C11  C7   -59.59  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
 UMJ  plan-1  C7   0.020
 UMJ  plan-1  C9   0.020
 UMJ  plan-1  C10  0.020
 UMJ  plan-1  C11  0.020
 UMJ  plan-1  C8   0.020
 UMJ  plan-1  N1   0.020
 UMJ  plan-1  N    0.020
 UMJ  plan-1  H11  0.020
 UMJ  plan-1  C6   0.020
 UMJ  plan-2  C2   0.020
 UMJ  plan-2  C3   0.020
 UMJ  plan-2  C5   0.020
 UMJ  plan-2  C    0.020
 UMJ  plan-2  C4   0.020
 UMJ  plan-2  C1   0.020
 UMJ  plan-2  H1   0.020
 UMJ  plan-2  H2   0.020
 UMJ  plan-2  H3   0.020
 UMJ  plan-2  H17  0.020
 UMJ  plan-2  H18  0.020
 UMJ  plan-2  C6   0.020
 UMJ  plan-3  C9   0.020
 UMJ  plan-3  C10  0.020
 UMJ  plan-3  O1   0.020
 UMJ  plan-3  O    0.020
 UMJ  plan-3  H10  0.020

