# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:44:54 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-acetamido-6-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(F)c1C(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
 8BC  8BC  "2-acetamido-6-fluorobenzoic acid"  ligand  21  14  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8BC
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
 8BC  C01  C  CH3    0  -0.779  -3.8470  3.9644  -11.5494
 8BC  C02  C  C      0   0.497  -3.0081  3.3359  -10.4619
 8BC  O03  O  O      0  -0.476  -2.8850  2.1248  -10.3728
 8BC  N04  N  NH1    0  -0.753  -2.4058  4.2352   -9.6489
 8BC  C05  C  C      0   0.365  -1.5044  4.0189   -8.6093
 8BC  C06  C  C1     0  -0.325  -1.3872  2.7941   -7.9486
 8BC  C07  C  C1     0  -0.241  -0.5076  2.6629   -6.8869
 8BC  C08  C  C1     0  -0.425   0.2632  3.7322   -6.4631
 8BC  C09  C  C      0   0.521   0.1445  4.9281   -7.1455
 8BC  F10  F  F      0  -0.308   0.8843  5.9531   -6.6962
 8BC  C11  C  C      0  -0.381  -0.7065  5.1211   -8.2249
 8BC  C12  C  C      0   0.446  -0.7532  6.4562   -8.9740
 8BC  O13  O  O      0  -0.545   0.3009  7.0899   -9.0720
 8BC  O14  O  OC    -1  -0.598  -1.8715  6.7823   -9.4472
 8BC  H1   H  HCH3   0   0.261  -4.7805  3.4150  -11.6582
 8BC  H2   H  HCH3   0   0.251  -4.0755  5.0136  -11.3726
 8BC  H3   H  HCH3   0   0.267  -3.3134  3.8909  -12.4986
 8BC  H4   H  HNH1   0   0.423  -2.5229  5.2414   -9.8272
 8BC  H5   H  H      0   0.271  -1.9907  1.9529   -8.2463
 8BC  H6   H  H      0   0.262  -0.4341  1.7134   -6.3730
 8BC  H7   H  H      0   0.267   0.9378  3.6468   -5.6215

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
 8BC  C01  C02  single    1.510  0.020  1.510
 8BC  O03  C02  double    1.221  0.020  1.221
 8BC  C02  N04  single    1.354  0.020  1.354
 8BC  N04  C05  single    1.393  0.020  1.393
 8BC  O13  C12  deloc     1.234  0.020  1.234
 8BC  O14  C12  deloc     1.257  0.020  1.257
 8BC  C12  C11  single    1.532  0.020  1.532
 8BC  C05  C11  aromatic  1.414  0.020  1.414
 8BC  C05  C06  aromatic  1.397  0.020  1.397
 8BC  C11  C09  aromatic  1.388  0.020  1.388
 8BC  C06  C07  aromatic  1.385  0.020  1.385
 8BC  C09  F10  single    1.342  0.020  1.342
 8BC  C09  C08  aromatic  1.382  0.020  1.382
 8BC  C07  C08  aromatic  1.385  0.020  1.385
 8BC  C01  H1   single    0.970  0.020  1.090
 8BC  C01  H2   single    0.970  0.020  1.090
 8BC  C01  H3   single    0.970  0.020  1.090
 8BC  N04  H4   single    0.860  0.020  1.020
 8BC  C06  H5   single    0.930  0.020  1.080
 8BC  C07  H6   single    0.930  0.020  1.080
 8BC  C08  H7   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
 8BC  H3   C01  H2   107.99  3.000
 8BC  H3   C01  H1   107.36  3.000
 8BC  H2   C01  H1   108.83  3.000
 8BC  H3   C01  C02  109.06  3.000
 8BC  H2   C01  C02  113.63  3.000
 8BC  H1   C01  C02  109.77  3.000
 8BC  N04  C02  O03  124.78  3.000
 8BC  N04  C02  C01  113.77  3.000
 8BC  O03  C02  C01  121.43  3.000
 8BC  H4   N04  C05  110.79  3.000
 8BC  H4   N04  C02  119.68  3.000
 8BC  C05  N04  C02  129.27  3.000
 8BC  C11  C05  C06  120.51  3.000
 8BC  C06  C05  N04  122.93  3.000
 8BC  C11  C05  N04  116.55  3.000
 8BC  H5   C06  C07  119.58  3.000
 8BC  H5   C06  C05  120.47  3.000
 8BC  C07  C06  C05  119.94  3.000
 8BC  H6   C07  C08  119.63  3.000
 8BC  H6   C07  C06  119.36  3.000
 8BC  C08  C07  C06  121.00  3.000
 8BC  H7   C08  C09  120.39  3.000
 8BC  H7   C08  C07  121.62  3.000
 8BC  C09  C08  C07  117.99  3.000
 8BC  C11  C09  F10  119.50  3.000
 8BC  F10  C09  C08  116.64  3.000
 8BC  C11  C09  C08  123.85  3.000
 8BC  C12  C11  C09  121.35  3.000
 8BC  C09  C11  C05  116.68  3.000
 8BC  C12  C11  C05  121.96  3.000
 8BC  O14  C12  O13  126.64  3.000
 8BC  O14  C12  C11  115.93  3.000
 8BC  O13  C12  C11  117.42  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
 8BC  CONST_01  C08  C09  C11  C05     0.00   0.0  0
 8BC  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 8BC  CONST_03  C09  C11  C05  C06     0.00   0.0  0
 8BC  CONST_04  C09  C08  C07  C06     0.00   0.0  0
 8BC  CONST_05  C11  C05  C06  C07     0.00   0.0  0
 8BC  CONST_06  C11  C09  C08  C07     0.00   0.0  0
 8BC  CONST_07  C09  C11  C05  N04   180.00   0.0  0
 8BC  CONST_08  C07  C06  C05  N04   180.00   0.0  0
 8BC  CONST_09  F10  C09  C11  C05   180.00   0.0  0
 8BC  CONST_10  C12  C11  C05  C06   180.00   0.0  0
 8BC  CONST_11  F10  C09  C08  C07   180.00   0.0  0
 8BC  CONST_12  C12  C11  C09  C08   180.00   0.0  0
 8BC  CONST_13  H6   C07  C06  C05   180.00   0.0  0
 8BC  CONST_14  H7   C08  C07  C06   180.00   0.0  0
 8BC  CONST_15  H5   C06  C07  C08   180.00   0.0  0
 8BC  CONST_16  H6   C07  C08  C09   180.00   0.0  0
 8BC  CONST_17  H5   C06  C05  C11   180.00   0.0  0
 8BC  CONST_18  H7   C08  C09  C11   180.00   0.0  0
 8BC  CONST_22  H4   N04  C05  C11     0.00   0.0  0
 8BC  CONST_23  C05  N04  C02  C01   180.00   0.0  0
 8BC  CONST_24  C05  N04  C02  O03     0.00   0.0  0
 8BC  CONST_25  H4   N04  C02  C01     0.00   0.0  0
 8BC  CONST_26  H4   N04  C02  O03   180.00   0.0  0
 8BC  Var_01    O13  C12  C11  C05  -145.03  30.0  3
 8BC  Var_02    O14  C12  C11  C05    33.88  30.0  3
 8BC  Var_03    O13  C12  C11  C09    33.76  30.0  3
 8BC  Var_04    O14  C12  C11  C09  -147.34  30.0  3
 8BC  Var_05    H1   C01  C02  O03    43.41  30.0  3
 8BC  Var_06    H2   C01  C02  O03   165.52  30.0  3
 8BC  Var_07    H3   C01  C02  O03   -73.95  30.0  3
 8BC  Var_08    H1   C01  C02  N04  -138.04  30.0  3
 8BC  Var_09    H2   C01  C02  N04   -15.93  30.0  3
 8BC  Var_10    H3   C01  C02  N04   104.59  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
 8BC  plan-1  N04  0.020
 8BC  plan-1  C05  0.020
 8BC  plan-1  C06  0.020
 8BC  plan-1  C07  0.020
 8BC  plan-1  C08  0.020
 8BC  plan-1  C09  0.020
 8BC  plan-1  F10  0.020
 8BC  plan-1  C11  0.020
 8BC  plan-1  C12  0.020
 8BC  plan-1  H5   0.020
 8BC  plan-1  H6   0.020
 8BC  plan-1  H7   0.020
 8BC  plan-2  C01  0.020
 8BC  plan-2  C02  0.020
 8BC  plan-2  O03  0.020
 8BC  plan-2  N04  0.020
 8BC  plan-2  C05  0.020
 8BC  plan-2  H4   0.020
 8BC  plan-3  C11  0.020
 8BC  plan-3  C12  0.020
 8BC  plan-3  O13  0.020
 8BC  plan-3  O14  0.020

