# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:39:43 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
#
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
 PF8  PF8  2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline  ligand  47  29  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PF8
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
 PF8  C7    C  CR16  0  -0.279  -1.6454   1.8789  -0.6301
 PF8  C6    C  CR15  0   0.017  -6.2036   1.5055   0.0751
 PF8  C13   C  CR16  0  -0.334  -0.7503  -0.2356   0.9092
 PF8  C20   C  CR6   0   0.201   3.7615   0.1917  -0.2616
 PF8  C8    C  CR16  0  -0.284  -2.0952   0.0742   0.8696
 PF8  C16   C  CR6   0   0.391   0.1659   0.5177   0.1734
 PF8  C19   C  CH2   0  -0.254   2.4248   0.8418  -0.4846
 PF8  C26   C  CR16  0  -0.299   7.1365   1.3433   0.0011
 PF8  C29   C  CR16  0  -0.254   8.6183  -0.5466   0.2638
 PF8  C28   C  CR16  0  -0.257   8.4014   0.8435   0.1577
 PF8  C23   C  CR66  0   0.202   6.0282   0.4690  -0.0573
 PF8  N21   N  N     0  -0.458   4.7890   0.9955  -0.2061
 PF8  C27   C  CR16  0  -0.313   7.5616  -1.4149   0.2112
 PF8  C25   C  CR66  0   0.083   6.2466  -0.9258   0.0499
 PF8  C24   C  CR16  0  -0.181   5.1130  -1.7657  -0.0124
 PF8  C22   C  CR16  0  -0.315   3.8742  -1.2166  -0.1686
 PF8  O18   O  O2    0  -0.473   1.4581   0.1484   0.2754
 PF8  C12   C  CR16  0  -0.368  -0.2890   1.5834  -0.5977
 PF8  C3    C  CR6   0   0.017  -2.5705   1.1335   0.0927
 PF8  C1    C  CR5   0   0.257  -3.9952   1.4834   0.0672
 PF8  C2    C  CR5   0  -0.153  -5.1327   0.6337   0.0517
 PF8  N9    N  NR15  0  -0.424  -5.6900   2.7388   0.0875
 PF8  N4    N  N     0  -0.284  -4.3643   2.7538   0.0912
 PF8  C5    C  CR6   0   0.123  -5.2239  -0.8217  -0.0359
 PF8  C11   C  CR16  0  -0.387  -4.3599  -1.5730  -0.8330
 PF8  C15   C  CR16  0  -0.060  -4.5174  -2.9473  -0.8925
 PF8  N17   N  N     0  -0.411  -5.4595  -3.6141  -0.2336
 PF8  C14   C  CR16  0  -0.061  -6.2883  -2.8996   0.5192
 PF8  C10   C  CR16  0  -0.387  -6.2128  -1.5228   0.6534
 PF8  H7    H  HCR6  0   0.255  -1.9833   2.7077  -1.2389
 PF8  H6    H  HCR5  0   0.299  -7.2662   1.3257   0.0526
 PF8  H13   H  HCR6  0   0.266  -0.3983  -1.0591   1.5179
 PF8  H8    H  HCR6  0   0.257  -2.7812  -0.5118   1.4676
 PF8  H19   H  HCH2  0   0.253   2.4862   1.8955  -0.1963
 PF8  H19A  H  HCH2  0   0.254   2.1759   0.8029  -1.5531
 PF8  H26   H  HCR6  0   0.261   6.9622   2.4088  -0.0786
 PF8  H29   H  HCR6  0   0.264   9.6254  -0.9220   0.3884
 PF8  H28   H  HCR6  0   0.265   9.2457   1.5188   0.2013
 PF8  H27   H  HCR6  0   0.263   7.7195  -2.4835   0.2918
 PF8  H24   H  HCR6  0   0.273   5.2367  -2.8393   0.0602
 PF8  H22   H  HCR6  0   0.270   2.9957  -1.8437  -0.2243
 PF8  H12   H  HCR6  0   0.284   0.3895   2.1923  -1.1793
 PF8  H11   H  HCR6  0   0.267  -3.5792  -1.1005  -1.4134
 PF8  H15   H  HCR6  0   0.263  -3.8495  -3.5367  -1.5110
 PF8  H14   H  HCR6  0   0.263  -7.0552  -3.4498   1.0531
 PF8  H10   H  HCR6  0   0.264  -6.9132  -1.0080   1.2984
 PF8  HN9   H  HNR5  0   0.427  -6.2004   3.6079   0.1009

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
 PF8  C12  C7    aromatic  1.389  0.020  1.389
 PF8  C7   C3    aromatic  1.391  0.020  1.391
 PF8  C7   H7    single    0.930  0.020  1.080
 PF8  C2   C6    aromatic  1.381  0.020  1.381
 PF8  C6   N9    aromatic  1.336  0.020  1.336
 PF8  C6   H6    single    0.930  0.020  1.080
 PF8  C16  C13   aromatic  1.396  0.020  1.396
 PF8  C13  C8    aromatic  1.381  0.020  1.381
 PF8  C13  H13   single    0.930  0.020  1.080
 PF8  C22  C20   aromatic  1.416  0.020  1.416
 PF8  N21  C20   aromatic  1.306  0.020  1.306
 PF8  C20  C19   single    1.503  0.020  1.503
 PF8  C8   C3    aromatic  1.397  0.020  1.397
 PF8  C8   H8    single    0.930  0.020  1.080
 PF8  O18  C16   single    1.348  0.020  1.348
 PF8  C16  C12   aromatic  1.392  0.020  1.392
 PF8  C19  O18   single    1.412  0.020  1.412
 PF8  C19  H19   single    0.970  0.020  1.090
 PF8  C19  H19A  single    0.970  0.020  1.090
 PF8  C28  C26   aromatic  1.369  0.020  1.369
 PF8  C26  C23   aromatic  1.413  0.020  1.413
 PF8  C26  H26   single    0.930  0.020  1.080
 PF8  C29  C27   aromatic  1.369  0.020  1.369
 PF8  C29  C28   aromatic  1.411  0.020  1.411
 PF8  C29  H29   single    0.930  0.020  1.080
 PF8  C28  H28   single    0.930  0.020  1.080
 PF8  C25  C23   aromatic  1.416  0.020  1.416
 PF8  C23  N21   aromatic  1.355  0.020  1.355
 PF8  C27  C25   aromatic  1.412  0.020  1.412
 PF8  C27  H27   single    0.930  0.020  1.080
 PF8  C25  C24   aromatic  1.412  0.020  1.412
 PF8  C24  C22   aromatic  1.364  0.020  1.364
 PF8  C24  H24   single    0.930  0.020  1.080
 PF8  C22  H22   single    0.930  0.020  1.080
 PF8  C12  H12   single    0.930  0.020  1.080
 PF8  C3   C1    single    1.467  0.020  1.467
 PF8  C1   C2    aromatic  1.420  0.020  1.420
 PF8  C1   N4    aromatic  1.323  0.020  1.323
 PF8  C5   C2    single    1.461  0.020  1.461
 PF8  N4   N9    aromatic  1.326  0.020  1.326
 PF8  C11  C5    aromatic  1.395  0.020  1.395
 PF8  C5   C10   aromatic  1.395  0.020  1.395
 PF8  C15  C11   aromatic  1.385  0.020  1.385
 PF8  C11  H11   single    0.930  0.020  1.080
 PF8  C15  N17   aromatic  1.329  0.020  1.329
 PF8  C15  H15   single    0.930  0.020  1.080
 PF8  N17  C14   aromatic  1.328  0.020  1.328
 PF8  C14  C10   aromatic  1.385  0.020  1.385
 PF8  C14  H14   single    0.930  0.020  1.080
 PF8  C10  H10   single    0.930  0.020  1.080
 PF8  N9   HN9   single    0.860  0.020  1.020

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
 PF8  H7    C7   C3   119.67  3.000
 PF8  H7    C7   C12  118.75  3.000
 PF8  C3    C7   C12  121.58  3.000
 PF8  H6    C6   N9   122.22  3.000
 PF8  H6    C6   C2   131.20  3.000
 PF8  N9    C6   C2   106.55  3.000
 PF8  H13   C13  C16  119.56  3.000
 PF8  H13   C13  C8   120.22  3.000
 PF8  C16   C13  C8   120.21  3.000
 PF8  C22   C20  N21  123.15  3.000
 PF8  N21   C20  C19  116.10  3.000
 PF8  C22   C20  C19  120.71  3.000
 PF8  H8    C8   C3   120.14  3.000
 PF8  H8    C8   C13  118.69  3.000
 PF8  C3    C8   C13  121.16  3.000
 PF8  C12   C16  O18  124.40  3.000
 PF8  C12   C16  C13  119.39  3.000
 PF8  O18   C16  C13  116.21  3.000
 PF8  H19A  C19  H19  107.65  3.000
 PF8  H19A  C19  O18  110.57  3.000
 PF8  H19   C19  O18  111.69  3.000
 PF8  H19A  C19  C20  109.31  3.000
 PF8  H19   C19  C20  109.12  3.000
 PF8  O18   C19  C20  108.46  3.000
 PF8  H26   C26  C23  118.66  3.000
 PF8  H26   C26  C28  121.10  3.000
 PF8  C23   C26  C28  120.23  3.000
 PF8  H29   C29  C27  120.19  3.000
 PF8  H29   C29  C28  119.58  3.000
 PF8  C27   C29  C28  120.23  3.000
 PF8  H28   C28  C29  119.47  3.000
 PF8  H28   C28  C26  119.84  3.000
 PF8  C29   C28  C26  120.69  3.000
 PF8  C25   C23  N21  122.17  3.000
 PF8  N21   C23  C26  118.79  3.000
 PF8  C25   C23  C26  119.04  3.000
 PF8  C23   N21  C20  119.03  3.000
 PF8  H27   C27  C25  119.07  3.000
 PF8  H27   C27  C29  120.69  3.000
 PF8  C25   C27  C29  120.24  3.000
 PF8  C24   C25  C27  123.13  3.000
 PF8  C24   C25  C23  117.30  3.000
 PF8  C27   C25  C23  119.57  3.000
 PF8  H24   C24  C22  120.69  3.000
 PF8  H24   C24  C25  119.66  3.000
 PF8  C22   C24  C25  119.65  3.000
 PF8  H22   C22  C24  120.70  3.000
 PF8  H22   C22  C20  120.60  3.000
 PF8  C24   C22  C20  118.70  3.000
 PF8  C19   O18  C16  118.77  3.000
 PF8  H12   C12  C16  121.61  3.000
 PF8  H12   C12  C7   118.72  3.000
 PF8  C16   C12  C7   119.68  3.000
 PF8  C1    C3   C8   121.39  3.000
 PF8  C1    C3   C7   120.60  3.000
 PF8  C8    C3   C7   117.98  3.000
 PF8  N4    C1   C2   110.57  3.000
 PF8  N4    C1   C3   119.97  3.000
 PF8  C2    C1   C3   129.45  3.000
 PF8  C5    C2   C1   130.30  3.000
 PF8  C5    C2   C6   125.56  3.000
 PF8  C1    C2   C6   104.08  3.000
 PF8  HN9   N9   N4   119.78  3.000
 PF8  HN9   N9   C6   126.96  3.000
 PF8  N4    N9   C6   113.26  3.000
 PF8  N9    N4   C1   105.55  3.000
 PF8  C10   C5   C11  116.80  3.000
 PF8  C10   C5   C2   121.03  3.000
 PF8  C11   C5   C2   122.15  3.000
 PF8  H11   C11  C15  119.51  3.000
 PF8  H11   C11  C5   121.23  3.000
 PF8  C15   C11  C5   119.25  3.000
 PF8  H15   C15  N17  116.53  3.000
 PF8  H15   C15  C11  119.60  3.000
 PF8  N17   C15  C11  123.87  3.000
 PF8  C14   N17  C15  116.97  3.000
 PF8  H14   C14  C10  119.68  3.000
 PF8  H14   C14  N17  116.58  3.000
 PF8  C10   C14  N17  123.74  3.000
 PF8  H10   C10  C14  119.68  3.000
 PF8  H10   C10  C5   120.95  3.000
 PF8  C14   C10  C5   119.37  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
 PF8  CONST_01  C13  C16  C12  C7      0.00   0.0  0
 PF8  CONST_02  C13  C8   C3   C7      0.00   0.0  0
 PF8  CONST_05  C3   C1   C2   C6    180.00   0.0  0
 PF8  CONST_06  N4   C1   C2   C6      0.00   0.0  0
 PF8  CONST_09  C1   N4   N9   C6      0.00   0.0  0
 PF8  CONST_10  C1   C3   C8   C13   180.00   0.0  0
 PF8  CONST_11  C25  C24  C22  C20     0.00   0.0  0
 PF8  CONST_12  C26  C23  N21  C20   180.00   0.0  0
 PF8  CONST_13  C25  C23  N21  C20     0.00   0.0  0
 PF8  CONST_14  C12  C16  C13  C8      0.00   0.0  0
 PF8  CONST_15  C12  C7   C3   C8      0.00   0.0  0
 PF8  CONST_18  C3   C8   C13  C16     0.00   0.0  0
 PF8  CONST_19  C3   C7   C12  C16     0.00   0.0  0
 PF8  CONST_20  C27  C29  C28  C26     0.00   0.0  0
 PF8  CONST_21  C27  C25  C23  C26     0.00   0.0  0
 PF8  CONST_22  C24  C25  C23  C26   180.00   0.0  0
 PF8  CONST_23  C23  C25  C27  C29     0.00   0.0  0
 PF8  CONST_24  C24  C25  C27  C29   180.00   0.0  0
 PF8  CONST_25  C23  C26  C28  C29     0.00   0.0  0
 PF8  CONST_26  C25  C23  C26  C28     0.00   0.0  0
 PF8  CONST_27  N21  C23  C26  C28   180.00   0.0  0
 PF8  CONST_28  C25  C27  C29  C28     0.00   0.0  0
 PF8  CONST_29  C22  C24  C25  C23     0.00   0.0  0
 PF8  CONST_30  C22  C20  N21  C23     0.00   0.0  0
 PF8  CONST_31  C24  C22  C20  N21     0.00   0.0  0
 PF8  CONST_32  C27  C25  C23  N21   180.00   0.0  0
 PF8  CONST_33  C24  C25  C23  N21     0.00   0.0  0
 PF8  CONST_34  C22  C24  C25  C27   180.00   0.0  0
 PF8  CONST_35  C1   C3   C7   C12   180.00   0.0  0
 PF8  CONST_36  C5   C2   C1   C3      0.00   0.0  0
 PF8  CONST_37  N9   N4   C1   C3    180.00   0.0  0
 PF8  CONST_38  N9   C6   C2   C1      0.00   0.0  0
 PF8  CONST_41  N4   N9   C6   C2      0.00   0.0  0
 PF8  CONST_42  N9   N4   C1   C2      0.00   0.0  0
 PF8  CONST_43  C15  C11  C5   C2    180.00   0.0  0
 PF8  CONST_44  C14  C10  C5   C2    180.00   0.0  0
 PF8  CONST_45  C5   C2   C6   N9    180.00   0.0  0
 PF8  CONST_46  C5   C2   C1   N4    180.00   0.0  0
 PF8  CONST_47  N17  C15  C11  C5      0.00   0.0  0
 PF8  CONST_48  N17  C14  C10  C5      0.00   0.0  0
 PF8  CONST_49  C14  C10  C5   C11     0.00   0.0  0
 PF8  CONST_50  C14  N17  C15  C11     0.00   0.0  0
 PF8  CONST_51  C10  C5   C11  C15     0.00   0.0  0
 PF8  CONST_52  C10  C14  N17  C15     0.00   0.0  0
 PF8  CONST_53  O18  C16  C12  C7    180.00   0.0  0
 PF8  CONST_54  O18  C16  C13  C8    180.00   0.0  0
 PF8  CONST_55  C24  C22  C20  C19   180.00   0.0  0
 PF8  CONST_56  C23  N21  C20  C19   180.00   0.0  0
 PF8  CONST_57  H8   C8   C3   C7    180.00   0.0  0
 PF8  CONST_58  H12  C12  C16  C13   180.00   0.0  0
 PF8  CONST_59  H24  C24  C22  C20   180.00   0.0  0
 PF8  CONST_60  H7   C7   C3   C8    180.00   0.0  0
 PF8  CONST_61  H29  C29  C28  C26   180.00   0.0  0
 PF8  CONST_62  H26  C26  C28  C29   180.00   0.0  0
 PF8  CONST_63  H27  C27  C29  C28   180.00   0.0  0
 PF8  CONST_64  H28  C28  C26  C23   180.00   0.0  0
 PF8  CONST_65  H22  C22  C20  N21   180.00   0.0  0
 PF8  CONST_66  H13  C13  C16  C12   180.00   0.0  0
 PF8  CONST_67  H6   C6   C2   C1    180.00   0.0  0
 PF8  CONST_68  HN9  N9   N4   C1    180.00   0.0  0
 PF8  CONST_69  H11  C11  C5   C2      0.00   0.0  0
 PF8  CONST_70  H10  C10  C5   C2      0.00   0.0  0
 PF8  CONST_71  H15  C15  C11  C5    180.00   0.0  0
 PF8  CONST_72  H14  C14  C10  C5    180.00   0.0  0
 PF8  Var_01    C12  C16  O18  C19    -2.70  30.0  2
 PF8  Var_02    O18  C19  C20  N21  -142.86  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
 PF8  plan-1  C6   0.020
 PF8  plan-1  C3   0.020
 PF8  plan-1  C1   0.020
 PF8  plan-1  C2   0.020
 PF8  plan-1  N9   0.020
 PF8  plan-1  N4   0.020
 PF8  plan-1  C5   0.020
 PF8  plan-1  H6   0.020
 PF8  plan-1  HN9  0.020
 PF8  plan-2  C7   0.020
 PF8  plan-2  C13  0.020
 PF8  plan-2  C8   0.020
 PF8  plan-2  C16  0.020
 PF8  plan-2  O18  0.020
 PF8  plan-2  C12  0.020
 PF8  plan-2  C3   0.020
 PF8  plan-2  C1   0.020
 PF8  plan-2  H7   0.020
 PF8  plan-2  H13  0.020
 PF8  plan-2  H8   0.020
 PF8  plan-2  H12  0.020
 PF8  plan-3  C2   0.020
 PF8  plan-3  C5   0.020
 PF8  plan-3  C11  0.020
 PF8  plan-3  C15  0.020
 PF8  plan-3  N17  0.020
 PF8  plan-3  C14  0.020
 PF8  plan-3  C10  0.020
 PF8  plan-3  H11  0.020
 PF8  plan-3  H15  0.020
 PF8  plan-3  H14  0.020
 PF8  plan-3  H10  0.020
 PF8  plan-4  C20  0.020
 PF8  plan-4  C19  0.020
 PF8  plan-4  C26  0.020
 PF8  plan-4  C29  0.020
 PF8  plan-4  C28  0.020
 PF8  plan-4  C23  0.020
 PF8  plan-4  N21  0.020
 PF8  plan-4  C27  0.020
 PF8  plan-4  C25  0.020
 PF8  plan-4  C24  0.020
 PF8  plan-4  C22  0.020
 PF8  plan-4  H26  0.020
 PF8  plan-4  H29  0.020
 PF8  plan-4  H28  0.020
 PF8  plan-4  H27  0.020
 PF8  plan-4  H24  0.020
 PF8  plan-4  H22  0.020

