# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:36:11 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (9-oxoacridin-10(9H)-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1c2ccccc2C(=O)c3ccccc13
#
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
 1K5  1K5  '(9-oxoacridin-10(9H)-yl)acetic acid'  ligand  30  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1K5
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
 1K5  C10  C  CR66  0   0.381  -1.1927  -0.0471   0.2156
 1K5  C13  C  CR16  0  -0.262  -3.6273  -1.4068  -0.1701
 1K5  C01  C  CR16  0  -0.336   2.4217   0.6914   0.2126
 1K5  C02  C  CR16  0  -0.240   3.6192   0.0417   0.0103
 1K5  C03  C  CR16  0  -0.262   3.6664  -1.3344  -0.2191
 1K5  C04  C  CR16  0  -0.286   2.4878  -2.0404  -0.2489
 1K5  C05  C  CR66  0  -0.102   1.2549  -1.4063  -0.0486
 1K5  C06  C  CR66  0   0.381   1.2108  -0.0230   0.1985
 1K5  N07  N  NR6   0  -0.631   0.0041   0.6068   0.4274
 1K5  C08  C  CR6   0   0.418   0.0283  -2.1963  -0.1094
 1K5  C09  C  CR66  0  -0.102  -1.2128  -1.4310  -0.0312
 1K5  C11  C  CR16  0  -0.336  -2.4172   0.6432   0.2461
 1K5  C12  C  CR16  0  -0.286  -2.4354  -2.0894  -0.2151
 1K5  C14  C  CR16  0  -0.240  -3.6042  -0.0300   0.0592
 1K5  O15  O  O     0  -0.436   0.0395  -3.4135  -0.2471
 1K5  C16  C  CH2   0  -0.533  -0.0066   1.9783   0.8665
 1K5  O17  O  OH1   0  -0.583  -0.0286   4.2019   0.1455
 1K5  O18  O  O     0  -0.417  -0.0400   2.6284  -1.4477
 1K5  C19  C  C     0   0.549  -0.0269   2.9545  -0.2914
 1K5  H1   H  HCR6  0   0.263  -4.5655  -1.9232  -0.3186
 1K5  H2   H  HCR6  0   0.278   2.4493   1.7600   0.3658
 1K5  H3   H  HCR6  0   0.272   4.5334   0.6204   0.0237
 1K5  H4   H  HCR6  0   0.263   4.6127  -1.8323  -0.3787
 1K5  H5   H  HCR6  0   0.265   2.4954  -3.1066  -0.4311
 1K5  H6   H  HCR6  0   0.278  -2.4635   1.7111   0.3995
 1K5  H7   H  HCR6  0   0.264  -2.4242  -3.1557  -0.3971
 1K5  H8   H  HCR6  0   0.272  -4.5295   0.5305   0.0842
 1K5  H9   H  HCH2  0   0.339  -0.8616   2.1579   1.5191
 1K5  H10  H  HCH2  0   0.339   0.8557   2.1755   1.5038
 1K5  H11  H  HOH1  0   0.490  -0.0430   4.8231  -0.5988

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
 1K5  C14  C13  aromatic  1.396  0.020  1.396
 1K5  C14  C11  aromatic  1.377  0.020  1.377
 1K5  C13  C12  aromatic  1.374  0.020  1.374
 1K5  C11  C10  aromatic  1.406  0.020  1.406
 1K5  O18  C19  double    1.202  0.020  1.202
 1K5  C19  O17  single    1.322  0.020  1.322
 1K5  C19  C16  single    1.515  0.020  1.515
 1K5  C12  C09  aromatic  1.401  0.020  1.401
 1K5  C10  C09  aromatic  1.406  0.020  1.406
 1K5  C10  N07  single    1.380  0.020  1.380
 1K5  C16  N07  single    1.440  0.020  1.440
 1K5  C09  C08  single    1.460  0.020  1.460
 1K5  N07  C06  single    1.380  0.020  1.380
 1K5  C08  O15  double    1.225  0.020  1.225
 1K5  C08  C05  single    1.460  0.020  1.460
 1K5  C06  C05  aromatic  1.406  0.020  1.406
 1K5  C06  C01  aromatic  1.406  0.020  1.406
 1K5  C05  C04  aromatic  1.401  0.020  1.401
 1K5  C01  C02  aromatic  1.377  0.020  1.377
 1K5  C04  C03  aromatic  1.374  0.020  1.374
 1K5  C02  C03  aromatic  1.396  0.020  1.396
 1K5  C13  H1   single    0.930  0.020  1.080
 1K5  C01  H2   single    0.930  0.020  1.080
 1K5  C02  H3   single    0.930  0.020  1.080
 1K5  C03  H4   single    0.930  0.020  1.080
 1K5  C04  H5   single    0.930  0.020  1.080
 1K5  C11  H6   single    0.930  0.020  1.080
 1K5  C12  H7   single    0.930  0.020  1.080
 1K5  C14  H8   single    0.930  0.020  1.080
 1K5  C16  H9   single    0.970  0.020  1.090
 1K5  C16  H10  single    0.970  0.020  1.090
 1K5  O17  H11  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
 1K5  C11  C10  C09  118.33  3.000
 1K5  C09  C10  N07  120.38  3.000
 1K5  C11  C10  N07  121.29  3.000
 1K5  H1   C13  C14  120.53  3.000
 1K5  H1   C13  C12  120.72  3.000
 1K5  C14  C13  C12  118.74  3.000
 1K5  H2   C01  C06  121.75  3.000
 1K5  H2   C01  C02  117.74  3.000
 1K5  C06  C01  C02  120.50  3.000
 1K5  H3   C02  C03  120.05  3.000
 1K5  H3   C02  C01  118.71  3.000
 1K5  C03  C02  C01  121.24  3.000
 1K5  H4   C03  C04  120.73  3.000
 1K5  H4   C03  C02  120.52  3.000
 1K5  C04  C03  C02  118.75  3.000
 1K5  H5   C04  C05  118.46  3.000
 1K5  H5   C04  C03  120.26  3.000
 1K5  C05  C04  C03  121.28  3.000
 1K5  C08  C05  C06  120.88  3.000
 1K5  C06  C05  C04  119.88  3.000
 1K5  C08  C05  C04  119.24  3.000
 1K5  N07  C06  C05  120.37  3.000
 1K5  C05  C06  C01  118.34  3.000
 1K5  N07  C06  C01  121.29  3.000
 1K5  C16  N07  C06  119.45  3.000
 1K5  C06  N07  C10  121.10  3.000
 1K5  C16  N07  C10  119.44  3.000
 1K5  O15  C08  C09  122.32  3.000
 1K5  O15  C08  C05  122.31  3.000
 1K5  C09  C08  C05  115.35  3.000
 1K5  C12  C09  C08  119.24  3.000
 1K5  C08  C09  C10  120.88  3.000
 1K5  C12  C09  C10  119.88  3.000
 1K5  H6   C11  C14  117.75  3.000
 1K5  H6   C11  C10  121.73  3.000
 1K5  C14  C11  C10  120.51  3.000
 1K5  H7   C12  C09  118.45  3.000
 1K5  H7   C12  C13  120.28  3.000
 1K5  C09  C12  C13  121.28  3.000
 1K5  H8   C14  C11  118.73  3.000
 1K5  H8   C14  C13  120.03  3.000
 1K5  C11  C14  C13  121.24  3.000
 1K5  H10  C16  H9   103.92  3.000
 1K5  H10  C16  C19  109.93  3.000
 1K5  H9   C16  C19  109.93  3.000
 1K5  H10  C16  N07  110.15  3.000
 1K5  H9   C16  N07  110.19  3.000
 1K5  C19  C16  N07  112.38  3.000
 1K5  H11  O17  C19  110.55  3.000
 1K5  O18  C19  O17  125.05  3.000
 1K5  O17  C19  C16  110.83  3.000
 1K5  O18  C19  C16  124.12  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
 1K5  CONST_01  C13  C14  C11  C10    0.00   0.0  0
 1K5  CONST_02  C13  C12  C09  C10    0.00   0.0  0
 1K5  CONST_03  C04  C05  C06  C01    0.00   0.0  0
 1K5  CONST_04  C04  C03  C02  C01    0.00   0.0  0
 1K5  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 1K5  CONST_06  C05  C04  C03  C02    0.00   0.0  0
 1K5  CONST_07  C06  C05  C04  C03    0.00   0.0  0
 1K5  CONST_08  C06  C01  C02  C03    0.00   0.0  0
 1K5  CONST_09  C14  C13  C12  C09    0.00   0.0  0
 1K5  CONST_10  C14  C11  C10  C09    0.00   0.0  0
 1K5  CONST_11  C12  C13  C14  C11    0.00   0.0  0
 1K5  CONST_12  C12  C09  C10  C11    0.00   0.0  0
 1K5  CONST_13  H8   C14  C11  C10  180.00   0.0  0
 1K5  CONST_14  H7   C12  C09  C10  180.00   0.0  0
 1K5  CONST_15  H6   C11  C14  C13  180.00   0.0  0
 1K5  CONST_16  H4   C03  C02  C01  180.00   0.0  0
 1K5  CONST_17  H5   C04  C03  C02  180.00   0.0  0
 1K5  CONST_18  H2   C01  C02  C03  180.00   0.0  0
 1K5  CONST_19  H3   C02  C03  C04  180.00   0.0  0
 1K5  CONST_20  H1   C13  C12  C09  180.00   0.0  0
 1K5  CONST_21  H11  O17  C19  C16  180.00   0.0  0
 1K5  Var_01    C19  C16  N07  C10  -89.23  30.0  2
 1K5  Var_02    O18  C19  C16  N07    0.38  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
 1K5  plan-1  C10  0.020
 1K5  plan-1  C13  0.020
 1K5  plan-1  C01  0.020
 1K5  plan-1  C02  0.020
 1K5  plan-1  C03  0.020
 1K5  plan-1  C04  0.020
 1K5  plan-1  C05  0.020
 1K5  plan-1  C06  0.020
 1K5  plan-1  N07  0.020
 1K5  plan-1  C08  0.020
 1K5  plan-1  C09  0.020
 1K5  plan-1  C11  0.020
 1K5  plan-1  C12  0.020
 1K5  plan-1  C14  0.020
 1K5  plan-1  O15  0.020
 1K5  plan-1  C16  0.020
 1K5  plan-1  H1   0.020
 1K5  plan-1  H2   0.020
 1K5  plan-1  H3   0.020
 1K5  plan-1  H4   0.020
 1K5  plan-1  H5   0.020
 1K5  plan-1  H6   0.020
 1K5  plan-1  H7   0.020
 1K5  plan-1  H8   0.020
 1K5  plan-2  C16  0.020
 1K5  plan-2  O17  0.020
 1K5  plan-2  O18  0.020
 1K5  plan-2  C19  0.020
 1K5  plan-2  H11  0.020

