# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:15:53 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: 7-chloranyl-5-nitro-quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(c2cccnc12)[N+]([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
 EC0  EC0  7-chloranyl-5-nitro-quinolin-8-ol  ligand  20  15  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EC0
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
 EC0  C10  C   CR6    0   0.183   9.1188  -6.1011   0.5462
 EC0  C11  C   CR66   0   0.096  10.1222  -6.6060  -0.3268
 EC0  C12  C   CR66   0   0.127  11.3962  -5.9846  -0.2852
 EC0  C13  C   CR6    0   0.414  11.6464  -4.8911   0.6014
 EC0  C14  C   CR16   0  -0.167   9.9964  -7.7144  -1.1986
 EC0  C15  C   CR16   0  -0.305  11.0659  -8.1002  -1.9550
 EC0  C16  C   CR16   0  -0.068  12.2718  -7.3852  -1.8564
 EC0  C8   C   CR6    0  -0.199  10.6320  -4.4699   1.4348
 EC0  C9   C   CR16   0  -0.257   9.3774  -5.0745   1.4151
 EC0  N17  N   N      0  -0.410  12.4336  -6.3740  -1.0486
 EC0  N18  N   N      1   0.326   7.7668  -6.6171   0.5515
 EC0  O1   O   O      0  -0.376   7.1335  -6.5356   1.5789
 EC0  O19  O   OH1    0  -0.560  12.8517  -4.3545   0.5662
 EC0  O2   O   O     -1  -0.380   7.3235  -7.0798  -0.4751
 EC0  CL7  CL  CL     0  -0.083  10.9211  -3.1549   2.5158
 EC0  H1   H   HCR6   0   0.284   9.0749  -8.2679  -1.2704
 EC0  H2   H   HCR6   0   0.287  10.9934  -8.9470  -2.6225
 EC0  H3   H   HCR6   0   0.279  13.1241  -7.6727  -2.4618
 EC0  H4   H   HCR6   0   0.324   8.6071  -4.7035   2.0760
 EC0  H5   H   HOH1   0   0.484  12.9358  -3.6268   1.1989

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
 EC0  C15  C16  aromatic  1.405  0.020  1.405
 EC0  C15  C14  aromatic  1.366  0.020  1.366
 EC0  C16  N17  aromatic  1.304  0.020  1.304
 EC0  C14  C11  aromatic  1.416  0.020  1.416
 EC0  N17  C12  aromatic  1.346  0.020  1.346
 EC0  O2   N18  single    1.210  0.020  1.210
 EC0  C11  C12  aromatic  1.418  0.020  1.418
 EC0  C11  C10  aromatic  1.423  0.020  1.423
 EC0  C12  C13  aromatic  1.430  0.020  1.430
 EC0  C10  N18  single    1.447  0.020  1.447
 EC0  C10  C9   aromatic  1.370  0.020  1.370
 EC0  O19  C13  single    1.320  0.020  1.320
 EC0  N18  O1   double    1.210  0.020  1.210
 EC0  C13  C8   aromatic  1.379  0.020  1.379
 EC0  C9   C8   aromatic  1.393  0.020  1.393
 EC0  C8   CL7  single    1.727  0.020  1.727
 EC0  C14  H1   single    0.930  0.020  1.080
 EC0  C15  H2   single    0.930  0.020  1.080
 EC0  C16  H3   single    0.930  0.020  1.080
 EC0  C9   H4   single    0.930  0.020  1.080
 EC0  O19  H5   single    0.850  0.020  0.980

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
 EC0  N18  C10  C9   116.19  3.000
 EC0  C9   C10  C11  121.48  3.000
 EC0  N18  C10  C11  122.32  3.000
 EC0  C14  C11  C12  116.17  3.000
 EC0  C12  C11  C10  117.39  3.000
 EC0  C14  C11  C10  126.38  3.000
 EC0  N17  C12  C13  115.99  3.000
 EC0  C13  C12  C11  120.70  3.000
 EC0  N17  C12  C11  123.31  3.000
 EC0  O19  C13  C8   124.32  3.000
 EC0  C8   C13  C12  118.66  3.000
 EC0  O19  C13  C12  117.01  3.000
 EC0  H1   C14  C15  119.20  3.000
 EC0  H1   C14  C11  121.28  3.000
 EC0  C15  C14  C11  119.51  3.000
 EC0  H2   C15  C16  119.97  3.000
 EC0  H2   C15  C14  120.72  3.000
 EC0  C16  C15  C14  119.31  3.000
 EC0  H3   C16  N17  116.99  3.000
 EC0  H3   C16  C15  120.03  3.000
 EC0  N17  C16  C15  122.98  3.000
 EC0  CL7  C8   C9   119.36  3.000
 EC0  CL7  C8   C13  119.20  3.000
 EC0  C9   C8   C13  121.44  3.000
 EC0  H4   C9   C8   118.97  3.000
 EC0  H4   C9   C10  120.72  3.000
 EC0  C8   C9   C10  120.29  3.000
 EC0  C16  N17  C12  118.69  3.000
 EC0  O2   N18  O1   123.67  3.000
 EC0  O1   N18  C10  117.92  3.000
 EC0  O2   N18  C10  118.39  3.000
 EC0  H5   O19  C13  111.57  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
 EC0  CONST_01  C15  C14  C11  C10  180.00  0.0  0
 EC0  CONST_02  N17  C12  C11  C10  180.00  0.0  0
 EC0  CONST_03  C13  C12  C11  C10    0.00  0.0  0
 EC0  CONST_04  C13  C8   C9   C10    0.00  0.0  0
 EC0  CONST_05  C16  C15  C14  C11    0.00  0.0  0
 EC0  CONST_06  C16  N17  C12  C11    0.00  0.0  0
 EC0  CONST_07  C8   C13  C12  C11    0.00  0.0  0
 EC0  CONST_08  C8   C9   C10  C11    0.00  0.0  0
 EC0  CONST_09  C15  C16  N17  C12    0.00  0.0  0
 EC0  CONST_10  C15  C14  C11  C12    0.00  0.0  0
 EC0  CONST_11  C9   C10  C11  C12    0.00  0.0  0
 EC0  CONST_12  C9   C8   C13  C12    0.00  0.0  0
 EC0  CONST_13  C16  N17  C12  C13  180.00  0.0  0
 EC0  CONST_14  C14  C11  C12  C13  180.00  0.0  0
 EC0  CONST_15  N17  C16  C15  C14    0.00  0.0  0
 EC0  CONST_16  N17  C12  C11  C14    0.00  0.0  0
 EC0  CONST_17  C9   C10  C11  C14  180.00  0.0  0
 EC0  CONST_18  N17  C12  C13  C8   180.00  0.0  0
 EC0  CONST_19  CL7  C8   C9   C10  180.00  0.0  0
 EC0  CONST_20  O19  C13  C12  C11  180.00  0.0  0
 EC0  CONST_21  N18  C10  C11  C12  180.00  0.0  0
 EC0  CONST_22  CL7  C8   C13  C12  180.00  0.0  0
 EC0  CONST_23  N18  C10  C11  C14    0.00  0.0  0
 EC0  CONST_24  N18  C10  C9   C8   180.00  0.0  0
 EC0  CONST_25  O19  C13  C8   C9   180.00  0.0  0
 EC0  CONST_26  O19  C13  C12  N17    0.00  0.0  0
 EC0  CONST_27  H1   C14  C11  C10    0.00  0.0  0
 EC0  CONST_28  H2   C15  C14  C11  180.00  0.0  0
 EC0  CONST_29  H4   C9   C10  C11  180.00  0.0  0
 EC0  CONST_30  H3   C16  N17  C12  180.00  0.0  0

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
 EC0  plan-1  C10  0.020
 EC0  plan-1  C11  0.020
 EC0  plan-1  C12  0.020
 EC0  plan-1  C13  0.020
 EC0  plan-1  C14  0.020
 EC0  plan-1  C15  0.020
 EC0  plan-1  C16  0.020
 EC0  plan-1  C8   0.020
 EC0  plan-1  C9   0.020
 EC0  plan-1  N17  0.020
 EC0  plan-1  N18  0.020
 EC0  plan-1  O19  0.020
 EC0  plan-1  CL7  0.020
 EC0  plan-1  H1   0.020
 EC0  plan-1  H2   0.020
 EC0  plan-1  H3   0.020
 EC0  plan-1  H4   0.020
 EC0  plan-2  C10  0.020
 EC0  plan-2  N18  0.020
 EC0  plan-2  O1   0.020
 EC0  plan-2  O2   0.020

