# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:33:02 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 8-(benzyloxy)-5-chloroquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(OCc2ccccc2)c3ncccc13
#
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
 KM0  KM0  8-(benzyloxy)-5-chloroquinoline  ligand  31  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KM0
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
 KM0  C1    C   CR16  0  -0.290  -3.9600  -0.3010  -1.1981
 KM0  C2    C   CR16  0  -0.242  -5.2064   0.3097  -1.2050
 KM0  C3    C   CR16  0  -0.261  -5.8425   0.6051  -0.0059
 KM0  C4    C   CR16  0  -0.242  -5.2291   0.2845   1.1983
 KM0  C5    C   CR16  0  -0.292  -3.9823  -0.3259   1.2013
 KM0  C6    C   CR6   0   0.101  -3.3386  -0.6251   0.0044
 KM0  C7    C   CH2   0  -0.276  -1.9774  -1.2499   0.0104
 KM0  O8    O   O2    0  -0.443  -1.0269  -0.1891  -0.0024
 KM0  C9    C   CR6   0   0.369   0.2727  -0.5010  -0.0042
 KM0  C10   C   CR16  0  -0.424   0.7811  -1.7760   0.0081
 KM0  C11   C   CR16  0  -0.202   2.1718  -1.9967   0.0027
 KM0  C12   C   CR6   0  -0.160   3.0438  -0.9496  -0.0128
 KM0  C13   C   CR66  0   0.185   2.5709   0.3853  -0.0243
 KM0  C14   C   CR66  0   0.104   1.1710   0.6130  -0.0196
 KM0  N15   N   N     0  -0.410   0.6399   1.8513  -0.0291
 KM0  C16   C   CR16  0  -0.079   1.4445   2.8802  -0.0432
 KM0  C17   C   CR16  0  -0.315   2.8469   2.7687  -0.0495
 KM0  C18   C   CR16  0  -0.182   3.4064   1.5229  -0.0405
 KM0  CL19  CL  CL    0  -0.130   4.7504  -1.2569  -0.0189
 KM0  H1    H   HCR6  0   0.255  -3.4700  -0.5318  -2.1365
 KM0  H2    H   HCR6  0   0.259  -5.6821   0.5521  -2.1464
 KM0  H3    H   HCR6  0   0.259  -6.8150   1.0805  -0.0103
 KM0  H4    H   HCR6  0   0.259  -5.7220   0.5069   2.1358
 KM0  H5    H   HCR6  0   0.255  -3.5091  -0.5759   2.1434
 KM0  H7    H   HCH2  0   0.247  -1.8400  -1.8702   0.9021
 KM0  H7A   H   HCH2  0   0.247  -1.8404  -1.8910  -0.8667
 KM0  H10   H   HCR6  0   0.298   0.1364  -2.6430   0.0206
 KM0  H11   H   HCR6  0   0.287   2.5374  -3.0146   0.0109
 KM0  H16   H   HCR6  0   0.269   0.9834   3.8621  -0.0502
 KM0  H17   H   HCR6  0   0.279   3.4621   3.6573  -0.0615
 KM0  H18   H   HCR6  0   0.272   4.4815   1.4076  -0.0470

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
 KM0  C1   C2    aromatic  1.388  0.020  1.388
 KM0  C1   C6    aromatic  1.392  0.020  1.392
 KM0  C2   C3    aromatic  1.389  0.020  1.389
 KM0  C3   C4    aromatic  1.389  0.020  1.389
 KM0  C4   C5    aromatic  1.388  0.020  1.388
 KM0  C5   C6    aromatic  1.392  0.020  1.392
 KM0  C6   C7    single    1.498  0.020  1.498
 KM0  C7   O8    single    1.424  0.020  1.424
 KM0  O8   C9    single    1.337  0.020  1.337
 KM0  C9   C10   aromatic  1.373  0.020  1.373
 KM0  C9   C14   aromatic  1.431  0.020  1.431
 KM0  C10  C11   aromatic  1.408  0.020  1.408
 KM0  C11  C12   aromatic  1.363  0.020  1.363
 KM0  C12  C13   aromatic  1.416  0.020  1.416
 KM0  C12  CL19  single    1.734  0.020  1.734
 KM0  C13  C14   aromatic  1.418  0.020  1.418
 KM0  C13  C18   aromatic  1.411  0.020  1.411
 KM0  C14  N15   aromatic  1.347  0.020  1.347
 KM0  N15  C16   aromatic  1.306  0.020  1.306
 KM0  C16  C17   aromatic  1.407  0.020  1.407
 KM0  C17  C18   aromatic  1.366  0.020  1.366
 KM0  C1   H1    single    0.930  0.020  1.080
 KM0  C2   H2    single    0.930  0.020  1.080
 KM0  C3   H3    single    0.930  0.020  1.080
 KM0  C4   H4    single    0.930  0.020  1.080
 KM0  C5   H5    single    0.930  0.020  1.080
 KM0  C7   H7    single    0.970  0.020  1.090
 KM0  C7   H7A   single    0.970  0.020  1.090
 KM0  C10  H10   single    0.930  0.020  1.080
 KM0  C11  H11   single    0.930  0.020  1.080
 KM0  C16  H16   single    0.930  0.020  1.080
 KM0  C17  H17   single    0.930  0.020  1.080
 KM0  C18  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
 KM0  H1    C1   C6   119.79  3.000
 KM0  H1    C1   C2   119.70  3.000
 KM0  C6    C1   C2   120.51  3.000
 KM0  H2    C2   C3   120.13  3.000
 KM0  H2    C2   C1   119.84  3.000
 KM0  C3    C2   C1   120.03  3.000
 KM0  H3    C3   C4   120.11  3.000
 KM0  H3    C3   C2   120.08  3.000
 KM0  C4    C3   C2   119.81  3.000
 KM0  H4    C4   C5   119.84  3.000
 KM0  H4    C4   C3   120.16  3.000
 KM0  C5    C4   C3   120.00  3.000
 KM0  H5    C5   C6   119.75  3.000
 KM0  H5    C5   C4   119.71  3.000
 KM0  C6    C5   C4   120.54  3.000
 KM0  C7    C6   C5   120.44  3.000
 KM0  C7    C6   C1   120.42  3.000
 KM0  C5    C6   C1   119.11  3.000
 KM0  H7A   C7   H7   107.75  3.000
 KM0  H7A   C7   O8   110.20  3.000
 KM0  H7    C7   O8   110.21  3.000
 KM0  H7A   C7   C6   110.78  3.000
 KM0  H7    C7   C6   110.71  3.000
 KM0  O8    C7   C6   107.20  3.000
 KM0  C9    O8   C7   118.37  3.000
 KM0  C14   C9   C10  119.38  3.000
 KM0  C14   C9   O8   115.39  3.000
 KM0  C10   C9   O8   125.23  3.000
 KM0  H10   C10  C11  117.62  3.000
 KM0  H10   C10  C9   121.63  3.000
 KM0  C11   C10  C9   120.75  3.000
 KM0  H11   C11  C12  120.46  3.000
 KM0  H11   C11  C10  118.77  3.000
 KM0  C12   C11  C10  120.77  3.000
 KM0  CL19  C12  C13  119.71  3.000
 KM0  CL19  C12  C11  119.58  3.000
 KM0  C13   C12  C11  120.70  3.000
 KM0  C18   C13  C14  117.05  3.000
 KM0  C18   C13  C12  124.20  3.000
 KM0  C14   C13  C12  118.74  3.000
 KM0  N15   C14  C13  122.45  3.000
 KM0  N15   C14  C9   117.91  3.000
 KM0  C13   C14  C9   119.64  3.000
 KM0  C16   N15  C14  118.76  3.000
 KM0  H16   C16  C17  119.69  3.000
 KM0  H16   C16  N15  116.83  3.000
 KM0  C17   C16  N15  123.48  3.000
 KM0  H17   C17  C18  121.12  3.000
 KM0  H17   C17  C16  120.15  3.000
 KM0  C18   C17  C16  118.73  3.000
 KM0  H18   C18  C17  120.30  3.000
 KM0  H18   C18  C13  120.18  3.000
 KM0  C17   C18  C13  119.52  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
 KM0  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 KM0  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 KM0  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 KM0  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 KM0  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 KM0  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 KM0  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 KM0  CONST_08  C12   C13  C14  C9     0.00   0.0  0
 KM0  CONST_09  C18   C13  C14  C9   180.00   0.0  0
 KM0  CONST_10  C16   N15  C14  C9   180.00   0.0  0
 KM0  CONST_11  C13   C14  C9   C10    0.00   0.0  0
 KM0  CONST_12  N15   C14  C9   C10  180.00   0.0  0
 KM0  CONST_13  C13   C12  C11  C10    0.00   0.0  0
 KM0  CONST_14  C14   C9   C10  C11    0.00   0.0  0
 KM0  CONST_15  C14   C13  C12  C11    0.00   0.0  0
 KM0  CONST_16  C18   C13  C12  C11  180.00   0.0  0
 KM0  CONST_17  N15   C14  C13  C12  180.00   0.0  0
 KM0  CONST_18  C17   C18  C13  C12  180.00   0.0  0
 KM0  CONST_19  C16   N15  C14  C13    0.00   0.0  0
 KM0  CONST_20  C16   C17  C18  C13    0.00   0.0  0
 KM0  CONST_21  C17   C18  C13  C14    0.00   0.0  0
 KM0  CONST_22  C17   C16  N15  C14    0.00   0.0  0
 KM0  CONST_23  C18   C13  C14  N15    0.00   0.0  0
 KM0  CONST_24  C18   C17  C16  N15    0.00   0.0  0
 KM0  CONST_25  C7    C6   C1   C2   180.00   0.0  0
 KM0  CONST_26  C7    C6   C5   C4   180.00   0.0  0
 KM0  CONST_27  C11   C10  C9   O8   180.00   0.0  0
 KM0  CONST_28  C13   C14  C9   O8   180.00   0.0  0
 KM0  CONST_29  N15   C14  C9   O8     0.00   0.0  0
 KM0  CONST_30  CL19  C12  C11  C10  180.00   0.0  0
 KM0  CONST_31  CL19  C12  C13  C14  180.00   0.0  0
 KM0  CONST_32  CL19  C12  C13  C18    0.00   0.0  0
 KM0  CONST_33  H3    C3   C2   C1   180.00   0.0  0
 KM0  CONST_34  H5    C5   C6   C1   180.00   0.0  0
 KM0  CONST_35  H4    C4   C3   C2   180.00   0.0  0
 KM0  CONST_36  H1    C1   C2   C3   180.00   0.0  0
 KM0  CONST_37  H2    C2   C3   C4   180.00   0.0  0
 KM0  CONST_38  H11   C11  C10  C9   180.00   0.0  0
 KM0  CONST_39  H10   C10  C11  C12  180.00   0.0  0
 KM0  CONST_40  H18   C18  C13  C12    0.00   0.0  0
 KM0  CONST_41  H17   C17  C18  C13  180.00   0.0  0
 KM0  CONST_42  H16   C16  N15  C14  180.00   0.0  0
 KM0  Var_01    O8    C7   C6   C1    87.71  30.0  2
 KM0  Var_02    C10   C9   O8   C7    -0.14  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
 KM0  plan-1  C1    0.020
 KM0  plan-1  C2    0.020
 KM0  plan-1  C3    0.020
 KM0  plan-1  C4    0.020
 KM0  plan-1  C5    0.020
 KM0  plan-1  C6    0.020
 KM0  plan-1  C7    0.020
 KM0  plan-1  H1    0.020
 KM0  plan-1  H2    0.020
 KM0  plan-1  H3    0.020
 KM0  plan-1  H4    0.020
 KM0  plan-1  H5    0.020
 KM0  plan-2  O8    0.020
 KM0  plan-2  C9    0.020
 KM0  plan-2  C10   0.020
 KM0  plan-2  C11   0.020
 KM0  plan-2  C12   0.020
 KM0  plan-2  C13   0.020
 KM0  plan-2  C14   0.020
 KM0  plan-2  N15   0.020
 KM0  plan-2  C16   0.020
 KM0  plan-2  C17   0.020
 KM0  plan-2  C18   0.020
 KM0  plan-2  CL19  0.020
 KM0  plan-2  H10   0.020
 KM0  plan-2  H11   0.020
 KM0  plan-2  H16   0.020
 KM0  plan-2  H17   0.020
 KM0  plan-2  H18   0.020

