# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:12:59 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1=NNC(=O)c2ccccc12
#
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
 5OF  5OF  '2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid'  ligand  22  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5OF
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
 5OF  C10  C  CR6    0  -0.061   1.7064   0.2947  -0.0310
 5OF  C13  C  CR16   0  -0.234   2.0019  -2.4178   0.4331
 5OF  C15  C  CR6    0   0.101   0.5887  -0.5462  -0.1220
 5OF  O01  O  O      0  -0.593  -1.9245  -1.2237   1.7044
 5OF  C02  C  C      0   0.418  -2.6558  -0.9939   0.7242
 5OF  O03  O  OC    -1  -0.606  -3.8984  -0.9413   0.7036
 5OF  C05  C  C      0   0.207  -0.6862   0.0423  -0.4840
 5OF  N06  N  N      0  -0.232  -0.8017   1.3059  -0.7011
 5OF  N07  N  NH1    0  -0.509   0.2770   2.0916  -0.5766
 5OF  C08  C  C      0   0.505   1.5502   1.7281  -0.2711
 5OF  O09  O  O      0  -0.482   2.4554   2.5516  -0.2119
 5OF  C11  C  CR16   0  -0.276   2.9642  -0.2210   0.2902
 5OF  C12  C  CR16   0  -0.248   3.1113  -1.5714   0.5184
 5OF  C14  C  CR16   0  -0.315   0.7562  -1.9155   0.1249
 5OF  H1   H  HCR6   0   0.270   2.1211  -3.4775   0.6163
 5OF  H3   H  HCH2   0   0.254  -1.6946  -1.7499  -1.0504
 5OF  H4   H  HCH2   0   0.250  -2.5989  -0.2812  -1.3412
 5OF  H5   H  HNH1   0   0.418   0.0959   3.0688  -0.7591
 5OF  H6   H  HCR6   0   0.267   3.8141   0.4444   0.3567
 5OF  H7   H  HCR6   0   0.269   4.0827  -1.9780   0.7655
 5OF  H8   H  HCR6   0   0.258  -0.0894  -2.5851   0.0799
 5OF  C04  C  CH2    0  -0.661  -1.9340  -0.7692  -0.6291

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
 5OF  O09  C08  double    1.225  0.020  1.225
 5OF  O01  C02  deloc     1.244  0.020  1.244
 5OF  C08  N07  single    1.359  0.020  1.359
 5OF  C08  C10  single    1.462  0.020  1.462
 5OF  N07  N06  single    1.340  0.020  1.340
 5OF  C11  C10  aromatic  1.397  0.020  1.397
 5OF  C11  C12  aromatic  1.377  0.020  1.377
 5OF  C10  C15  aromatic  1.402  0.020  1.402
 5OF  N06  C05  double    1.287  0.020  1.287
 5OF  C12  C13  aromatic  1.398  0.020  1.398
 5OF  C15  C05  single    1.450  0.020  1.450
 5OF  C15  C14  aromatic  1.401  0.020  1.401
 5OF  C05  C04  single    1.495  0.020  1.495
 5OF  C02  C04  single    1.550  0.020  1.550
 5OF  C02  O03  deloc     1.244  0.020  1.244
 5OF  C13  C14  aromatic  1.378  0.020  1.378
 5OF  C13  H1   single    0.930  0.020  1.080
 5OF  C04  H3   single    0.970  0.020  1.090
 5OF  C04  H4   single    0.970  0.020  1.090
 5OF  N07  H5   single    0.860  0.020  1.020
 5OF  C11  H6   single    0.930  0.020  1.080
 5OF  C12  H7   single    0.930  0.020  1.080
 5OF  C14  H8   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
 5OF  C11  C10  C08  119.74  3.000
 5OF  C11  C10  C15  120.76  3.000
 5OF  C08  C10  C15  119.50  3.000
 5OF  H1   C13  C14  119.63  3.000
 5OF  H1   C13  C12  119.68  3.000
 5OF  C14  C13  C12  120.68  3.000
 5OF  C14  C15  C05  123.06  3.000
 5OF  C14  C15  C10  118.65  3.000
 5OF  C05  C15  C10  118.28  3.000
 5OF  C04  C02  O03  116.40  3.000
 5OF  O03  C02  O01  127.44  3.000
 5OF  C04  C02  O01  116.15  3.000
 5OF  N06  C05  C04  116.19  3.000
 5OF  C04  C05  C15  122.52  3.000
 5OF  N06  C05  C15  121.28  3.000
 5OF  N07  N06  C05  119.18  3.000
 5OF  H5   N07  C08  117.86  3.000
 5OF  H5   N07  N06  113.94  3.000
 5OF  C08  N07  N06  128.18  3.000
 5OF  O09  C08  N07  121.55  3.000
 5OF  N07  C08  C10  113.54  3.000
 5OF  O09  C08  C10  124.91  3.000
 5OF  H6   C11  C12  120.60  3.000
 5OF  H6   C11  C10  119.65  3.000
 5OF  C12  C11  C10  119.75  3.000
 5OF  H7   C12  C11  120.15  3.000
 5OF  H7   C12  C13  119.93  3.000
 5OF  C11  C12  C13  119.91  3.000
 5OF  H8   C14  C15  120.33  3.000
 5OF  H8   C14  C13  119.43  3.000
 5OF  C15  C14  C13  120.24  3.000
 5OF  H4   C04  H3   106.46  3.000
 5OF  H4   C04  C05  109.24  3.000
 5OF  H3   C04  C05  109.96  3.000
 5OF  H4   C04  C02  110.56  3.000
 5OF  H3   C04  C02  107.95  3.000
 5OF  C05  C04  C02  112.49  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
 5OF  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 5OF  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 5OF  CONST_03  C12  C11  C10  C15    0.00   0.0  0
 5OF  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 5OF  CONST_05  C14  C15  C10  C11    0.00   0.0  0
 5OF  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 5OF  CONST_07  N06  N07  C08  C10    0.00   0.0  0
 5OF  CONST_08  O09  C08  N07  N06  180.00   0.0  0
 5OF  CONST_09  H7   C12  C11  C10  180.00   0.0  0
 5OF  CONST_10  H8   C14  C15  C10  180.00   0.0  0
 5OF  CONST_11  H6   C11  C12  C13  180.00   0.0  0
 5OF  CONST_12  H1   C13  C14  C15  180.00   0.0  0
 5OF  CONST_13  H5   N07  C08  C10  180.00   0.0  0
 5OF  Var_01    C02  C04  C05  C15   84.63  30.0  3
 5OF  Var_02    C05  C04  C02  O01  -40.01  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
 5OF  plan-1  C10  0.020
 5OF  plan-1  C13  0.020
 5OF  plan-1  C15  0.020
 5OF  plan-1  C05  0.020
 5OF  plan-1  N06  0.020
 5OF  plan-1  N07  0.020
 5OF  plan-1  C08  0.020
 5OF  plan-1  O09  0.020
 5OF  plan-1  C11  0.020
 5OF  plan-1  C12  0.020
 5OF  plan-1  C14  0.020
 5OF  plan-1  H1   0.020
 5OF  plan-1  H5   0.020
 5OF  plan-1  H6   0.020
 5OF  plan-1  H7   0.020
 5OF  plan-1  H8   0.020
 5OF  plan-1  C04  0.020
 5OF  plan-2  O01  0.020
 5OF  plan-2  C02  0.020
 5OF  plan-2  O03  0.020
 5OF  plan-2  C04  0.020

