# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:50:22 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C
#
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
 5L7  5L7  2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol  ligand  45  24  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5L7
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
 5L7  C1   C  CR6   0   0.388   2.8243  -0.2139   0.0246
 5L7  N1   N  N     0  -0.411  -2.8437   1.7696   0.3290
 5L7  C2   C  CR16  0  -0.402   2.8195  -1.5381   0.4533
 5L7  N2   N  N     0  -0.268  -3.6235  -2.3480   0.2573
 5L7  C3   C  CR16  0  -0.244   4.0184  -2.2380   0.4697
 5L7  C4   C  CR16  0  -0.405   5.1974  -1.6400   0.0685
 5L7  C5   C  CR6   0   0.340   5.1837  -0.3121  -0.3623
 5L7  C6   C  CR6   0  -0.119   4.0002   0.4250  -0.3909
 5L7  C7   C  CH3   0  -0.711   3.9561   1.8584  -0.8380
 5L7  C8   C  CH2   0  -0.236   0.5071   0.0527   0.4879
 5L7  O2   O  OH1   0  -0.632   6.3175   0.3036  -0.7604
 5L7  O3   O  O2    0  -0.476   1.7144   0.5545  -0.0325
 5L7  C9   C  CR6   0  -0.009  -0.5313   1.1372   0.4068
 5L7  C13  C  CR6   0   0.160  -1.8986   0.8369   0.4300
 5L7  C12  C  CR16  0  -0.076  -2.4847   3.0384   0.2152
 5L7  C11  C  CR16  0  -0.318  -1.1604   3.4451   0.2135
 5L7  C10  C  CR16  0  -0.177  -0.1751   2.4778   0.3090
 5L7  C14  C  CR5   0   0.407  -2.3721  -0.5442   0.6029
 5L7  N3   N  NR5   0  -0.326  -3.3318  -1.1231  -0.1568
 5L7  C17  C  CH1   0  -0.108  -4.0387  -0.5757  -1.3150
 5L7  C19  C  CH3   0  -0.649  -4.0189  -1.5679  -2.4676
 5L7  C18  C  CH3   0  -0.649  -5.4504  -0.1656  -0.9228
 5L7  C16  C  CR15  0  -0.067  -2.8437  -2.5764   1.2982
 5L7  C15  C  CR15  0  -0.545  -2.0244  -1.4745   1.5643
 5L7  H1   H  HCR6  0   0.275   1.9099  -2.0324   0.7640
 5L7  H2   H  HCR6  0   0.260   4.0284  -3.2679   0.8016
 5L7  H3   H  HCR6  0   0.264   6.1265  -2.1979   0.0912
 5L7  H4   H  HCH3  0   0.242   3.2552   1.9990  -1.6619
 5L7  H5   H  HCH3  0   0.243   3.6292   2.5153  -0.0293
 5L7  H6   H  HCH3  0   0.250   4.9284   2.2112  -1.1701
 5L7  H7   H  HCH2  0   0.249   0.1718  -0.8274  -0.0720
 5L7  H8   H  HCH2  0   0.251   0.6443  -0.2610   1.5300
 5L7  H9   H  HOH1  0   0.475   7.0626  -0.3030  -0.6920
 5L7  H10  H  HCR6  0   0.268  -3.2864   3.7624   0.1275
 5L7  H11  H  HCR6  0   0.275  -0.9078   4.4932   0.1332
 5L7  H12  H  HCR6  0   0.276   0.8658   2.7701   0.2952
 5L7  H13  H  HCH1  0   0.262  -3.4848   0.3135  -1.6120
 5L7  H14  H  HCH3  0   0.233  -4.5795  -2.4704  -2.2277
 5L7  H15  H  HCH3  0   0.236  -4.4750  -1.1095  -3.3446
 5L7  H16  H  HCH3  0   0.238  -2.9999  -1.8527  -2.7299
 5L7  H17  H  HCH3  0   0.241  -5.4278   0.5700  -0.1198
 5L7  H18  H  HCH3  0   0.233  -5.9613   0.2783  -1.7770
 5L7  H19  H  HCH3  0   0.228  -6.0308  -1.0283  -0.5928
 5L7  H20  H  HCR5  0   0.262  -2.8931  -3.5181   1.8234
 5L7  H21  H  HCR5  0   0.273  -1.3056  -1.3583   2.3585

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
 5L7  C19  C17  single    1.521  0.020  1.521
 5L7  N2   C16  aromatic  1.320  0.020  1.320
 5L7  N2   N3   aromatic  1.326  0.020  1.326
 5L7  C17  N3   single    1.463  0.020  1.463
 5L7  C17  C18  single    1.521  0.020  1.521
 5L7  C16  C15  aromatic  1.399  0.020  1.399
 5L7  N3   C14  aromatic  1.354  0.020  1.354
 5L7  C15  C14  aromatic  1.382  0.020  1.382
 5L7  C14  C13  single    1.470  0.020  1.470
 5L7  C7   C6   single    1.502  0.020  1.502
 5L7  O2   C5   single    1.350  0.020  1.350
 5L7  C13  N1   aromatic  1.332  0.020  1.332
 5L7  C13  C9   aromatic  1.400  0.020  1.400
 5L7  N1   C12  aromatic  1.323  0.020  1.323
 5L7  C6   C5   aromatic  1.395  0.020  1.395
 5L7  C6   C1   aromatic  1.401  0.020  1.401
 5L7  C5   C4   aromatic  1.396  0.020  1.396
 5L7  O3   C1   single    1.351  0.020  1.351
 5L7  O3   C8   single    1.407  0.020  1.407
 5L7  C1   C2   aromatic  1.392  0.020  1.392
 5L7  C4   C3   aromatic  1.381  0.020  1.381
 5L7  C8   C9   single    1.504  0.020  1.504
 5L7  C2   C3   aromatic  1.388  0.020  1.388
 5L7  C9   C10  aromatic  1.391  0.020  1.391
 5L7  C12  C11  aromatic  1.385  0.020  1.385
 5L7  C10  C11  aromatic  1.384  0.020  1.384
 5L7  C2   H1   single    0.930  0.020  1.080
 5L7  C3   H2   single    0.930  0.020  1.080
 5L7  C4   H3   single    0.930  0.020  1.080
 5L7  C7   H4   single    0.970  0.020  1.090
 5L7  C7   H5   single    0.970  0.020  1.090
 5L7  C7   H6   single    0.970  0.020  1.090
 5L7  C8   H7   single    0.970  0.020  1.090
 5L7  C8   H8   single    0.970  0.020  1.090
 5L7  O2   H9   single    0.850  0.020  0.980
 5L7  C12  H10  single    0.930  0.020  1.080
 5L7  C11  H11  single    0.930  0.020  1.080
 5L7  C10  H12  single    0.930  0.020  1.080
 5L7  C17  H13  single    0.970  0.020  1.090
 5L7  C19  H14  single    0.970  0.020  1.090
 5L7  C19  H15  single    0.970  0.020  1.090
 5L7  C19  H16  single    0.970  0.020  1.090
 5L7  C18  H17  single    0.970  0.020  1.090
 5L7  C18  H18  single    0.970  0.020  1.090
 5L7  C18  H19  single    0.970  0.020  1.090
 5L7  C16  H20  single    0.930  0.020  1.080
 5L7  C15  H21  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
 5L7  O3   C1   C6   114.68  3.000
 5L7  O3   C1   C2   123.45  3.000
 5L7  C6   C1   C2   121.87  3.000
 5L7  C12  N1   C13  119.04  3.000
 5L7  H1   C2   C3   119.52  3.000
 5L7  H1   C2   C1   121.77  3.000
 5L7  C3   C2   C1   118.70  3.000
 5L7  C16  N2   N3   106.03  3.000
 5L7  H2   C3   C4   119.55  3.000
 5L7  H2   C3   C2   119.44  3.000
 5L7  C4   C3   C2   121.02  3.000
 5L7  H3   C4   C5   120.29  3.000
 5L7  H3   C4   C3   120.17  3.000
 5L7  C5   C4   C3   119.53  3.000
 5L7  O2   C5   C6   117.75  3.000
 5L7  C6   C5   C4   121.16  3.000
 5L7  O2   C5   C4   121.09  3.000
 5L7  C7   C6   C5   122.37  3.000
 5L7  C5   C6   C1   117.71  3.000
 5L7  C7   C6   C1   119.92  3.000
 5L7  H6   C7   H5   107.40  3.000
 5L7  H6   C7   H4   107.60  3.000
 5L7  H5   C7   H4   106.82  3.000
 5L7  H6   C7   C6   112.00  3.000
 5L7  H5   C7   C6   111.25  3.000
 5L7  H4   C7   C6   111.51  3.000
 5L7  H8   C8   H7   107.10  3.000
 5L7  H8   C8   C9   110.12  3.000
 5L7  H7   C8   C9   109.90  3.000
 5L7  H8   C8   O3   110.25  3.000
 5L7  H7   C8   O3   111.10  3.000
 5L7  C9   C8   O3   108.38  3.000
 5L7  H9   O2   C5   109.97  3.000
 5L7  C8   O3   C1   119.10  3.000
 5L7  C10  C9   C13  117.27  3.000
 5L7  C10  C9   C8   121.48  3.000
 5L7  C13  C9   C8   121.25  3.000
 5L7  C14  C13  C9   121.19  3.000
 5L7  C9   C13  N1   122.79  3.000
 5L7  C14  C13  N1   116.00  3.000
 5L7  H10  C12  C11  120.72  3.000
 5L7  H10  C12  N1   116.54  3.000
 5L7  C11  C12  N1   122.74  3.000
 5L7  H11  C11  C10  121.09  3.000
 5L7  H11  C11  C12  120.54  3.000
 5L7  C10  C11  C12  118.37  3.000
 5L7  H12  C10  C11  119.70  3.000
 5L7  H12  C10  C9   120.54  3.000
 5L7  C11  C10  C9   119.76  3.000
 5L7  C15  C14  N3   106.31  3.000
 5L7  C15  C14  C13  129.28  3.000
 5L7  N3   C14  C13  124.33  3.000
 5L7  C17  N3   C14  128.80  3.000
 5L7  C14  N3   N2   112.07  3.000
 5L7  C17  N3   N2   119.13  3.000
 5L7  H13  C17  C18  108.80  3.000
 5L7  H13  C17  C19  108.63  3.000
 5L7  C18  C17  C19  112.54  3.000
 5L7  H13  C17  N3   106.00  3.000
 5L7  C18  C17  N3   110.18  3.000
 5L7  C19  C17  N3   110.46  3.000
 5L7  H16  C19  H15  107.91  3.000
 5L7  H16  C19  H14  108.52  3.000
 5L7  H15  C19  H14  108.09  3.000
 5L7  H16  C19  C17  111.40  3.000
 5L7  H15  C19  C17  109.27  3.000
 5L7  H14  C19  C17  111.52  3.000
 5L7  H19  C18  H18  108.04  3.000
 5L7  H19  C18  H17  108.79  3.000
 5L7  H18  C18  H17  108.21  3.000
 5L7  H19  C18  C17  111.01  3.000
 5L7  H18  C18  C17  110.04  3.000
 5L7  H17  C18  C17  110.66  3.000
 5L7  H20  C16  C15  128.44  3.000
 5L7  H20  C16  N2   120.48  3.000
 5L7  C15  C16  N2   111.08  3.000
 5L7  H21  C15  C16  128.02  3.000
 5L7  H21  C15  C14  127.44  3.000
 5L7  C16  C15  C14  104.51  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
 5L7  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 5L7  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 5L7  CONST_05  C10  C9   C13  N1     0.00   0.0  0
 5L7  CONST_06  C10  C11  C12  N1     0.00   0.0  0
 5L7  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 5L7  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 5L7  CONST_09  C14  C15  C16  N2     0.00   0.0  0
 5L7  CONST_10  C15  C14  N3   N2     0.00   0.0  0
 5L7  CONST_11  C13  C14  N3   N2   180.00   0.0  0
 5L7  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 5L7  CONST_13  C6   C1   C2   C3     0.00   0.0  0
 5L7  CONST_16  C12  N1   C13  C9     0.00   0.0  0
 5L7  CONST_17  C12  C11  C10  C9     0.00   0.0  0
 5L7  CONST_18  C16  C15  C14  C13  180.00   0.0  0
 5L7  CONST_19  C11  C12  N1   C13    0.00   0.0  0
 5L7  CONST_20  C11  C10  C9   C13    0.00   0.0  0
 5L7  CONST_21  C14  C13  N1   C12  180.00   0.0  0
 5L7  CONST_22  C14  C13  C9   C10  180.00   0.0  0
 5L7  CONST_23  C16  N2   N3   C14    0.00   0.0  0
 5L7  CONST_24  C15  C16  N2   N3     0.00   0.0  0
 5L7  CONST_25  C16  C15  C14  N3     0.00   0.0  0
 5L7  CONST_26  O2   C5   C6   C1   180.00   0.0  0
 5L7  CONST_27  C8   C9   C13  N1   180.00   0.0  0
 5L7  CONST_28  C7   C6   C1   C2   180.00   0.0  0
 5L7  CONST_29  O2   C5   C4   C3   180.00   0.0  0
 5L7  CONST_30  O3   C1   C2   C3   180.00   0.0  0
 5L7  CONST_31  C7   C6   C5   C4   180.00   0.0  0
 5L7  CONST_32  O3   C1   C6   C5   180.00   0.0  0
 5L7  CONST_33  C14  C13  C9   C8     0.00   0.0  0
 5L7  CONST_34  C11  C10  C9   C8   180.00   0.0  0
 5L7  CONST_35  C17  N3   C14  C13    0.00   0.0  0
 5L7  CONST_36  C16  N2   N3   C17  180.00   0.0  0
 5L7  CONST_37  C15  C14  N3   C17  180.00   0.0  0
 5L7  CONST_38  H2   C3   C2   C1   180.00   0.0  0
 5L7  CONST_39  H11  C11  C12  N1   180.00   0.0  0
 5L7  CONST_40  H3   C4   C3   C2   180.00   0.0  0
 5L7  CONST_41  H21  C15  C16  N2   180.00   0.0  0
 5L7  CONST_42  H1   C2   C3   C4   180.00   0.0  0
 5L7  CONST_43  H10  C12  N1   C13  180.00   0.0  0
 5L7  CONST_44  H12  C10  C9   C13  180.00   0.0  0
 5L7  CONST_45  H20  C16  C15  C14  180.00   0.0  0
 5L7  Var_01    C9   C8   O3   C1   175.28  30.0  3
 5L7  Var_02    C19  C17  N3   N2   -49.33  30.0  2
 5L7  Var_03    C13  C9   C8   O3   158.90  30.0  2
 5L7  Var_04    H4   C7   C6   C1   -56.99  30.0  2
 5L7  Var_05    H14  C19  C17  N3    65.31  30.0  3
 5L7  Var_06    H17  C18  C17  N3    58.21  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
 5L7  plan-1  N2   0.020
 5L7  plan-1  C13  0.020
 5L7  plan-1  C14  0.020
 5L7  plan-1  N3   0.020
 5L7  plan-1  C17  0.020
 5L7  plan-1  C16  0.020
 5L7  plan-1  C15  0.020
 5L7  plan-1  H20  0.020
 5L7  plan-1  H21  0.020
 5L7  plan-2  C1   0.020
 5L7  plan-2  C2   0.020
 5L7  plan-2  C3   0.020
 5L7  plan-2  C4   0.020
 5L7  plan-2  C5   0.020
 5L7  plan-2  C6   0.020
 5L7  plan-2  C7   0.020
 5L7  plan-2  O2   0.020
 5L7  plan-2  O3   0.020
 5L7  plan-2  H1   0.020
 5L7  plan-2  H2   0.020
 5L7  plan-2  H3   0.020
 5L7  plan-3  N1   0.020
 5L7  plan-3  C8   0.020
 5L7  plan-3  C9   0.020
 5L7  plan-3  C13  0.020
 5L7  plan-3  C12  0.020
 5L7  plan-3  C11  0.020
 5L7  plan-3  C10  0.020
 5L7  plan-3  C14  0.020
 5L7  plan-3  H10  0.020
 5L7  plan-3  H11  0.020
 5L7  plan-3  H12  0.020

