# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 17:02:25 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2
#
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
 YCG  YCG  "[5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone"  ligand  41  22  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YCG
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
 YCG  C4   C  CR16  0  -0.298  17.7099   1.7204  -18.4690
 YCG  C5   C  CR16  0  -0.349  14.6208  -3.4177  -22.5890
 YCG  C6   C  CR16  0  -0.314  15.1993  -1.1964  -23.2285
 YCG  C7   C  CR16  0  -0.059  13.3031  -2.9922  -22.5082
 YCG  C8   C  CR16  0  -0.063  13.8523  -0.8825  -23.1426
 YCG  C10  C  CR6   0   0.068  15.5971  -2.4961  -22.9413
 YCG  C13  C  C     0   0.525  17.0082  -2.9716  -23.1094
 YCG  C15  C  CR5   0   0.108  19.4363  -2.5115  -22.5628
 YCG  C17  C  CH3   0  -0.660  19.9771  -2.5704  -23.9836
 YCG  C1   C  CR16  0  -0.252  20.0216   2.0268  -19.0195
 YCG  C2   C  CR16  0  -0.242  18.9090   2.3912  -18.2781
 YCG  C3   C  CR16  0  -0.317  19.9144   0.9969  -19.9376
 YCG  C9   C  CR6   0   0.053  18.7083   0.3191  -20.1470
 YCG  C11  C  CR6   0   0.092  17.5736   0.6874  -19.3932
 YCG  C12  C  CR5   0   0.242  18.7099  -0.7437  -21.1512
 YCG  C14  C  CH2   0  -0.577  19.9518  -1.2730  -21.8108
 YCG  C16  C  CH3   0  -0.730  16.2327   0.0257  -19.5228
 YCG  N19  N  N     0  -0.398  12.9162  -1.7527  -22.7810
 YCG  N20  N  N     0  -0.250  17.6460  -1.2949  -21.5945
 YCG  N21  N  NR5   0  -0.351  17.9766  -2.2417  -22.5156
 YCG  O22  O  O     0  -0.458  17.2396  -3.9677  -23.7739
 YCG  H1   H  HCR6  0   0.252  16.8466   2.0064  -17.8802
 YCG  H3   H  HCR6  0   0.273  15.9111  -0.4370  -23.5206
 YCG  H4   H  HCR6  0   0.267  12.5274  -3.6902  -22.2139
 YCG  H5   H  HCR6  0   0.267  13.5179   0.1228  -23.3732
 YCG  H6   H  HCH3  0   0.238  19.6640  -1.6972  -24.5565
 YCG  H7   H  HCH3  0   0.243  21.0670  -2.5742  -23.9477
 YCG  H8   H  HCH3  0   0.248  19.6560  -3.4671  -24.5077
 YCG  H9   H  HCR6  0   0.257  20.9670   2.5353  -18.8850
 YCG  H10  H  HCR6  0   0.258  18.9712   3.1903  -17.5508
 YCG  H11  H  HCR6  0   0.262  20.7910   0.7204  -20.5089
 YCG  H12  H  HCH2  0   0.283  20.7392  -1.5241  -21.0988
 YCG  H13  H  HCH2  0   0.289  20.3641  -0.5224  -22.4931
 YCG  H14  H  HCH3  0   0.243  16.2956  -1.0549  -19.3954
 YCG  H15  H  HCH3  0   0.244  15.5487   0.4177  -18.7715
 YCG  H16  H  HCH3  0   0.249  15.7902   0.1944  -20.5043
 YCG  C18  C  CH3   0  -0.642  19.7501  -3.7838  -21.7798
 YCG  H2   H  HCR6  0   0.275  14.8713  -4.4466  -22.3681
 YCG  H17  H  HCH3  0   0.238  19.3596  -3.7230  -20.7628
 YCG  H18  H  HCH3  0   0.246  19.3293  -4.6641  -22.2618
 YCG  H19  H  HCH3  0   0.241  20.8308  -3.9157  -21.7164

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
 YCG  C17  C15  single    1.521  0.020  1.521
 YCG  O22  C13  double    1.220  0.020  1.220
 YCG  C13  C10  single    1.499  0.020  1.499
 YCG  C13  N21  single    1.350  0.020  1.350
 YCG  C6   C10  aromatic  1.389  0.020  1.389
 YCG  C6   C8   aromatic  1.386  0.020  1.386
 YCG  C15  C18  single    1.526  0.020  1.526
 YCG  C15  N21  single    1.485  0.020  1.485
 YCG  C15  C14  single    1.538  0.020  1.538
 YCG  C10  C5   aromatic  1.388  0.020  1.388
 YCG  C8   N19  aromatic  1.328  0.020  1.328
 YCG  N21  N20  single    1.362  0.020  1.362
 YCG  C5   C7   aromatic  1.387  0.020  1.387
 YCG  N19  C7   aromatic  1.327  0.020  1.327
 YCG  C14  C12  single    1.503  0.020  1.503
 YCG  N20  C12  double    1.278  0.020  1.278
 YCG  C12  C9   single    1.462  0.020  1.462
 YCG  C16  C11  single    1.501  0.020  1.501
 YCG  C9   C11  aromatic  1.411  0.020  1.411
 YCG  C9   C3   aromatic  1.399  0.020  1.399
 YCG  C11  C4   aromatic  1.393  0.020  1.393
 YCG  C3   C1   aromatic  1.384  0.020  1.384
 YCG  C4   C2   aromatic  1.387  0.020  1.387
 YCG  C1   C2   aromatic  1.386  0.020  1.386
 YCG  C4   H1   single    0.930  0.020  1.080
 YCG  C5   H2   single    0.930  0.020  1.080
 YCG  C6   H3   single    0.930  0.020  1.080
 YCG  C7   H4   single    0.930  0.020  1.080
 YCG  C8   H5   single    0.930  0.020  1.080
 YCG  C17  H6   single    0.970  0.020  1.090
 YCG  C17  H7   single    0.970  0.020  1.090
 YCG  C17  H8   single    0.970  0.020  1.090
 YCG  C1   H9   single    0.930  0.020  1.080
 YCG  C2   H10  single    0.930  0.020  1.080
 YCG  C3   H11  single    0.930  0.020  1.080
 YCG  C14  H12  single    0.970  0.020  1.090
 YCG  C14  H13  single    0.970  0.020  1.090
 YCG  C16  H14  single    0.970  0.020  1.090
 YCG  C16  H15  single    0.970  0.020  1.090
 YCG  C16  H16  single    0.970  0.020  1.090
 YCG  C18  H17  single    0.970  0.020  1.090
 YCG  C18  H18  single    0.970  0.020  1.090
 YCG  C18  H19  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
 YCG  H1   C4   C11  118.58  3.000
 YCG  H1   C4   C2   119.10  3.000
 YCG  C11  C4   C2   122.31  3.000
 YCG  H2   C5   C10  121.36  3.000
 YCG  H2   C5   C7   120.00  3.000
 YCG  C10  C5   C7   118.63  3.000
 YCG  H3   C6   C10  121.64  3.000
 YCG  H3   C6   C8   119.85  3.000
 YCG  C10  C6   C8   118.51  3.000
 YCG  H4   C7   N19  116.65  3.000
 YCG  H4   C7   C5   119.86  3.000
 YCG  N19  C7   C5   123.48  3.000
 YCG  H5   C8   N19  116.61  3.000
 YCG  H5   C8   C6   119.78  3.000
 YCG  N19  C8   C6   123.61  3.000
 YCG  C13  C10  C6   122.90  3.000
 YCG  C6   C10  C5   118.18  3.000
 YCG  C13  C10  C5   118.70  3.000
 YCG  O22  C13  N21  123.03  3.000
 YCG  N21  C13  C10  117.04  3.000
 YCG  O22  C13  C10  119.93  3.000
 YCG  N21  C15  C18  109.70  3.000
 YCG  N21  C15  C14   99.65  3.000
 YCG  C18  C15  C14  110.58  3.000
 YCG  C14  C15  C17  111.63  3.000
 YCG  N21  C15  C17  112.71  3.000
 YCG  C18  C15  C17  111.95  3.000
 YCG  H8   C17  H7   107.96  3.000
 YCG  H8   C17  H6   108.81  3.000
 YCG  H7   C17  H6   107.88  3.000
 YCG  H8   C17  C15  112.16  3.000
 YCG  H7   C17  C15  108.94  3.000
 YCG  H6   C17  C15  110.96  3.000
 YCG  H9   C1   C3   119.99  3.000
 YCG  H9   C1   C2   120.77  3.000
 YCG  C3   C1   C2   119.24  3.000
 YCG  H10  C2   C1   120.49  3.000
 YCG  H10  C2   C4   119.95  3.000
 YCG  C1   C2   C4   119.56  3.000
 YCG  H11  C3   C9   119.70  3.000
 YCG  H11  C3   C1   118.53  3.000
 YCG  C9   C3   C1   121.77  3.000
 YCG  C12  C9   C11  123.88  3.000
 YCG  C11  C9   C3   119.13  3.000
 YCG  C12  C9   C3   117.00  3.000
 YCG  C16  C11  C9   123.86  3.000
 YCG  C9   C11  C4   117.99  3.000
 YCG  C16  C11  C4   118.15  3.000
 YCG  N20  C12  C14  112.58  3.000
 YCG  N20  C12  C9   123.44  3.000
 YCG  C14  C12  C9   123.95  3.000
 YCG  H13  C14  H12  107.02  3.000
 YCG  H13  C14  C12  110.08  3.000
 YCG  H12  C14  C12  113.03  3.000
 YCG  H13  C14  C15  111.94  3.000
 YCG  H12  C14  C15  112.06  3.000
 YCG  C12  C14  C15  102.79  3.000
 YCG  H16  C16  H15  108.09  3.000
 YCG  H16  C16  H14  106.39  3.000
 YCG  H15  C16  H14  108.21  3.000
 YCG  H16  C16  C11  111.86  3.000
 YCG  H15  C16  C11  110.05  3.000
 YCG  H14  C16  C11  112.06  3.000
 YCG  C8   N19  C7   117.55  3.000
 YCG  N21  N20  C12  109.42  3.000
 YCG  N20  N21  C15  112.73  3.000
 YCG  N20  N21  C13  119.95  3.000
 YCG  C15  N21  C13  126.35  3.000
 YCG  H19  C18  H18  108.12  3.000
 YCG  H19  C18  H17  107.89  3.000
 YCG  H18  C18  H17  108.63  3.000
 YCG  H19  C18  C15  109.53  3.000
 YCG  H18  C18  C15  111.56  3.000
 YCG  H17  C18  C15  110.99  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
 YCG  CONST_01  C3   C9   C11  C4      0.00   0.0  0
 YCG  CONST_02  C3   C1   C2   C4      0.00   0.0  0
 YCG  CONST_03  C8   C6   C10  C5      0.00   0.0  0
 YCG  CONST_04  C8   N19  C7   C5      0.00   0.0  0
 YCG  CONST_05  C7   C5   C10  C6      0.00   0.0  0
 YCG  CONST_06  C7   N19  C8   C6      0.00   0.0  0
 YCG  CONST_07  N19  C8   C6   C10     0.00   0.0  0
 YCG  CONST_08  N19  C7   C5   C10     0.00   0.0  0
 YCG  CONST_09  C11  C9   C3   C1      0.00   0.0  0
 YCG  CONST_10  C11  C4   C2   C1      0.00   0.0  0
 YCG  CONST_11  C9   C11  C4   C2      0.00   0.0  0
 YCG  CONST_12  C9   C3   C1   C2      0.00   0.0  0
 YCG  CONST_13  C12  C9   C11  C4    180.00   0.0  0
 YCG  CONST_14  C12  C9   C3   C1    180.00   0.0  0
 YCG  CONST_15  C13  C10  C5   C7    180.00   0.0  0
 YCG  CONST_16  C13  C10  C6   C8    180.00   0.0  0
 YCG  CONST_17  C16  C11  C4   C2    180.00   0.0  0
 YCG  CONST_18  C16  C11  C9   C3    180.00   0.0  0
 YCG  CONST_19  C16  C11  C9   C12     0.00   0.0  0
 YCG  CONST_20  C15  N21  C13  C10   180.00   0.0  0
 YCG  CONST_21  N20  N21  C13  C10     0.00   0.0  0
 YCG  CONST_22  H9   C1   C2   C4    180.00   0.0  0
 YCG  CONST_23  H3   C6   C10  C5    180.00   0.0  0
 YCG  CONST_24  H2   C5   C10  C6    180.00   0.0  0
 YCG  CONST_25  H5   C8   N19  C7    180.00   0.0  0
 YCG  CONST_26  H4   C7   N19  C8    180.00   0.0  0
 YCG  CONST_27  H5   C8   C6   C10   180.00   0.0  0
 YCG  CONST_28  H4   C7   C5   C10   180.00   0.0  0
 YCG  CONST_29  H1   C4   C2   C1    180.00   0.0  0
 YCG  CONST_30  H11  C3   C1   C2    180.00   0.0  0
 YCG  CONST_31  H10  C2   C1   C3    180.00   0.0  0
 YCG  CONST_32  H1   C4   C11  C9    180.00   0.0  0
 YCG  CONST_33  H9   C1   C3   C9    180.00   0.0  0
 YCG  CONST_34  H11  C3   C9   C11   180.00   0.0  0
 YCG  CONST_35  H10  C2   C4   C11   180.00   0.0  0
 YCG  CONST_36  H11  C3   C9   C12     0.00   0.0  0
 YCG  CONST_37  H3   C6   C8   N19   180.00   0.0  0
 YCG  CONST_38  H2   C5   C7   N19   180.00   0.0  0
 YCG  CONST_39  O22  C13  N21  C15     0.00   0.0  0
 YCG  CONST_40  O22  C13  N21  N20   180.00   0.0  0
 YCG  Var_01    C12  N20  N21  C15     9.63  30.0  1
 YCG  Var_02    N20  C12  C14  C15   -11.87  30.0  1
 YCG  Var_03    C9   C12  C14  C15   170.23  30.0  1
 YCG  Var_04    C14  C12  C9   C3      9.21  30.0  3
 YCG  Var_05    N20  C12  C9   C3   -168.47  30.0  3
 YCG  Var_06    N21  N20  C12  C9    179.92  30.0  1
 YCG  Var_07    C14  C12  C9   C11  -170.76  30.0  3
 YCG  Var_08    N20  C12  C9   C11    11.56  30.0  3
 YCG  Var_09    N21  C15  C14  C12    15.29  30.0  1
 YCG  Var_10    N20  N21  C15  C14   -15.98  30.0  1
 YCG  Var_11    N21  N20  C12  C14     2.00  30.0  1
 YCG  Var_12    N21  C13  C10  C5   -133.06  30.0  2
 YCG  Var_13    N21  C13  C10  C6     52.39  30.0  2
 YCG  Var_14    C14  C15  N21  C13   175.38  30.0  1
 YCG  Var_15    C12  N20  N21  C13   179.08  30.0  1
 YCG  Var_16    N20  N21  C15  C17  -134.44  30.0  1
 YCG  Var_17    C12  C14  C15  C17   134.54  30.0  1
 YCG  Var_18    C18  C15  C14  C12  -100.12  30.0  1
 YCG  Var_19    N20  N21  C15  C18   100.10  30.0  1
 YCG  Var_20    H12  C14  C12  C9     49.23  30.0  1
 YCG  Var_21    H13  C14  C12  C9    -70.37  30.0  1
 YCG  Var_22    H12  C14  C12  N20  -132.86  30.0  1
 YCG  Var_23    H13  C14  C12  N20   107.53  30.0  1
 YCG  Var_24    H12  C14  C15  N21   136.94  30.0  1
 YCG  Var_25    H13  C14  C15  N21  -102.81  30.0  1
 YCG  Var_26    O22  C13  C10  C5     47.86  30.0  2
 YCG  Var_27    O22  C13  C10  C6   -126.70  30.0  2
 YCG  Var_28    C17  C15  N21  C13    56.92  30.0  1
 YCG  Var_29    C18  C15  N21  C13   -68.54  30.0  1
 YCG  Var_30    H14  C16  C11  C4   -125.54  30.0  2
 YCG  Var_31    H15  C16  C11  C4     -5.09  30.0  2
 YCG  Var_32    H16  C16  C11  C4    115.08  30.0  2
 YCG  Var_33    H12  C14  C15  C17  -103.80  30.0  1
 YCG  Var_34    H13  C14  C15  C17    16.45  30.0  1
 YCG  Var_35    H14  C16  C11  C9     54.04  30.0  2
 YCG  Var_36    H15  C16  C11  C9    174.49  30.0  2
 YCG  Var_37    H16  C16  C11  C9    -65.34  30.0  2
 YCG  Var_38    H6   C17  C15  C14   -60.78  30.0  3
 YCG  Var_39    H7   C17  C15  C14    57.84  30.0  3
 YCG  Var_40    H8   C17  C15  C14   177.29  30.0  3
 YCG  Var_41    H17  C18  C15  C14    54.58  30.0  3
 YCG  Var_42    H18  C18  C15  C14   175.89  30.0  3
 YCG  Var_43    H19  C18  C15  C14   -64.44  30.0  3
 YCG  Var_44    H12  C14  C15  C18    21.53  30.0  1
 YCG  Var_45    H13  C14  C15  C18   141.78  30.0  1
 YCG  Var_46    H6   C17  C15  N21    50.40  30.0  3
 YCG  Var_47    H7   C17  C15  N21   169.03  30.0  3
 YCG  Var_48    H8   C17  C15  N21   -71.52  30.0  3
 YCG  Var_49    H17  C18  C15  N21   -54.36  30.0  3
 YCG  Var_50    H18  C18  C15  N21    66.95  30.0  3
 YCG  Var_51    H19  C18  C15  N21  -173.38  30.0  3
 YCG  Var_52    H17  C18  C15  C17   179.74  30.0  3
 YCG  Var_53    H18  C18  C15  C17   -58.95  30.0  3
 YCG  Var_54    H19  C18  C15  C17    60.72  30.0  3
 YCG  Var_55    H6   C17  C15  C18   174.64  30.0  3
 YCG  Var_56    H7   C17  C15  C18   -66.74  30.0  3
 YCG  Var_57    H8   C17  C15  C18    52.71  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
 YCG  plan-1  C5   0.020
 YCG  plan-1  C6   0.020
 YCG  plan-1  C7   0.020
 YCG  plan-1  C8   0.020
 YCG  plan-1  C10  0.020
 YCG  plan-1  C13  0.020
 YCG  plan-1  N19  0.020
 YCG  plan-1  H3   0.020
 YCG  plan-1  H4   0.020
 YCG  plan-1  H5   0.020
 YCG  plan-1  H2   0.020
 YCG  plan-2  C4   0.020
 YCG  plan-2  C1   0.020
 YCG  plan-2  C2   0.020
 YCG  plan-2  C3   0.020
 YCG  plan-2  C9   0.020
 YCG  plan-2  C11  0.020
 YCG  plan-2  C12  0.020
 YCG  plan-2  C16  0.020
 YCG  plan-2  H1   0.020
 YCG  plan-2  H9   0.020
 YCG  plan-2  H10  0.020
 YCG  plan-2  H11  0.020
 YCG  plan-3  C10  0.020
 YCG  plan-3  C13  0.020
 YCG  plan-3  C15  0.020
 YCG  plan-3  N20  0.020
 YCG  plan-3  N21  0.020
 YCG  plan-3  O22  0.020

