# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:34:13 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-(acetylamino)-3-[(2-ethylbutanoyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(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
 FDI  FDI  '4-(acetylamino)-3-[(2-ethylbutanoyl)amino]benzoic acid'  ligand  40  21  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FDI
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
 FDI  C1    C  C1     0  -0.293  -0.4206   0.2588  -2.7132
 FDI  C2    C  C      0   0.324  -0.6107  -0.0692  -1.3738
 FDI  C3    C  C      0   0.295   0.4770  -0.5473  -0.6343
 FDI  C4    C  C1     0  -0.334   1.7095  -0.7219  -1.2437
 FDI  C5    C  C      0  -0.109   1.9044  -0.4072  -2.5837
 FDI  C6    C  C1     0  -0.295   0.8233   0.0955  -3.3008
 FDI  C10   C  C      0   0.400   3.2641  -0.6030  -3.2406
 FDI  O11   O  OC    -1  -0.593   3.3604  -0.2556  -4.4329
 FDI  O12   O  O      0  -0.592   4.1602  -1.0958  -2.5291
 FDI  N13   N  NH1    0  -0.749   0.3074  -0.8624   0.7334
 FDI  C14   C  C      0   0.550   0.1509   0.1002   1.6816
 FDI  C15   C  CH1    0  -0.373  -0.0449  -0.4224   3.0905
 FDI  O16   O  O      0  -0.466   0.1196   1.2842   1.3962
 FDI  C17   C  CH2    0  -0.424   0.6678   0.4688   4.1075
 FDI  C18   C  CH3    0  -0.673   0.4962  -0.0009   5.5451
 FDI  C24   C  CH2    0  -0.441  -1.5525  -0.5966   3.3598
 FDI  C26   C  CH3    0  -0.671  -2.3493   0.6930   3.4996
 FDI  N32   N  NH1    0  -0.725  -1.8629   0.0032  -0.7536
 FDI  C33   C  C      0   0.509  -2.7694   1.0063  -0.8745
 FDI  C34   C  CH3    0  -0.792  -3.9933   0.8448  -0.0098
 FDI  O38   O  O      0  -0.475  -2.6137   1.9647  -1.6097
 FDI  H1    H  H      0   0.263  -1.2498   0.6150  -3.3068
 FDI  H4    H  H      0   0.252   2.5362  -1.1002  -0.6558
 FDI  H6    H  H      0   0.248   0.9515   0.3487  -4.3446
 FDI  H13   H  HNH1   0   0.408   0.4804  -1.8110   1.0299
 FDI  H15   H  HCH1   0   0.254   0.3965  -1.4233   3.1510
 FDI  H171  H  HCH2   0   0.228   0.3169   1.4978   4.0123
 FDI  H172  H  HCH2   0   0.235   1.7336   0.4903   3.8638
 FDI  H181  H  HCH3   0   0.234   1.1014   0.6037   6.2210
 FDI  H182  H  HCH3   0   0.223  -0.5389   0.0769   5.8813
 FDI  H183  H  HCH3   0   0.220   0.8058  -1.0403   5.6687
 FDI  H241  H  HCH2   0   0.232  -1.9816  -1.2156   2.5661
 FDI  H242  H  HCH2   0   0.244  -1.6634  -1.1873   4.2716
 FDI  H261  H  HCH3   0   0.232  -3.4057   0.4679   3.6483
 FDI  H262  H  HCH3   0   0.226  -2.0189   1.2781   4.3587
 FDI  H263  H  HCH3   0   0.226  -2.2679   1.3297   2.6190
 FDI  H32   H  HNH1   0   0.400  -2.0385  -0.6928  -0.0453
 FDI  H341  H  HCH3   0   0.275  -4.8880   1.0054  -0.6096
 FDI  H342  H  HCH3   0   0.249  -4.0669  -0.1326   0.4638
 FDI  H343  H  HCH3   0   0.272  -3.9834   1.6046   0.7722

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
 FDI  C1   C2    aromatic  1.392  0.020  1.392
 FDI  C1   C6    aromatic  1.385  0.020  1.385
 FDI  C1   H1    single    0.930  0.020  1.080
 FDI  C2   C3    aromatic  1.400  0.020  1.400
 FDI  C2   N32   single    1.399  0.020  1.399
 FDI  C3   C4    aromatic  1.386  0.020  1.386
 FDI  C3   N13   single    1.414  0.020  1.414
 FDI  C4   C5    aromatic  1.390  0.020  1.390
 FDI  C4   H4    single    0.930  0.020  1.080
 FDI  C5   C6    aromatic  1.391  0.020  1.391
 FDI  C5   C10   single    1.523  0.020  1.523
 FDI  C6   H6    single    0.930  0.020  1.080
 FDI  C10  O11   deloc     1.246  0.020  1.246
 FDI  C10  O12   deloc     1.246  0.020  1.246
 FDI  N13  C14   single    1.360  0.020  1.360
 FDI  N13  H13   single    0.860  0.020  1.020
 FDI  C14  C15   single    1.515  0.020  1.515
 FDI  C14  O16   double    1.218  0.020  1.218
 FDI  C15  C17   single    1.528  0.020  1.528
 FDI  C15  C24   single    1.541  0.020  1.541
 FDI  C15  H15   single    0.970  0.020  1.090
 FDI  C17  C18   single    1.522  0.020  1.522
 FDI  C17  H171  single    0.970  0.020  1.090
 FDI  C17  H172  single    0.970  0.020  1.090
 FDI  C18  H181  single    0.970  0.020  1.090
 FDI  C18  H182  single    0.970  0.020  1.090
 FDI  C18  H183  single    0.970  0.020  1.090
 FDI  C24  C26   single    1.522  0.020  1.522
 FDI  C24  H241  single    0.970  0.020  1.090
 FDI  C24  H242  single    0.970  0.020  1.090
 FDI  C26  H261  single    0.970  0.020  1.090
 FDI  C26  H262  single    0.970  0.020  1.090
 FDI  C26  H263  single    0.970  0.020  1.090
 FDI  N32  C33   single    1.357  0.020  1.357
 FDI  N32  H32   single    0.860  0.020  1.020
 FDI  C33  C34   single    1.507  0.020  1.507
 FDI  C33  O38   double    1.218  0.020  1.218
 FDI  C34  H341  single    0.970  0.020  1.090
 FDI  C34  H342  single    0.970  0.020  1.090
 FDI  C34  H343  single    0.970  0.020  1.090

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
 FDI  H1    C1   C6    119.67  3.000
 FDI  H1    C1   C2    120.11  3.000
 FDI  C6    C1   C2    120.19  3.000
 FDI  N32   C2   C3    118.62  3.000
 FDI  N32   C2   C1    122.45  3.000
 FDI  C3    C2   C1    118.87  3.000
 FDI  N13   C3   C4    120.26  3.000
 FDI  N13   C3   C2    119.61  3.000
 FDI  C4    C3   C2    120.12  3.000
 FDI  H4    C4   C5    119.70  3.000
 FDI  H4    C4   C3    118.96  3.000
 FDI  C5    C4   C3    121.33  3.000
 FDI  C10   C5   C6    121.19  3.000
 FDI  C10   C5   C4    120.79  3.000
 FDI  C6    C5   C4    118.02  3.000
 FDI  H6    C6   C5    119.33  3.000
 FDI  H6    C6   C1    119.22  3.000
 FDI  C5    C6   C1    121.44  3.000
 FDI  O12   C10  O11   126.97  3.000
 FDI  O12   C10  C5    116.54  3.000
 FDI  O11   C10  C5    116.50  3.000
 FDI  H13   N13  C14   118.71  3.000
 FDI  H13   N13  C3    118.25  3.000
 FDI  C14   N13  C3    122.04  3.000
 FDI  O16   C14  C15   123.34  3.000
 FDI  O16   C14  N13   121.83  3.000
 FDI  C15   C14  N13   114.77  3.000
 FDI  H15   C15  C24   106.33  3.000
 FDI  H15   C15  C17   107.95  3.000
 FDI  C24   C15  C17   113.94  3.000
 FDI  H15   C15  C14   108.32  3.000
 FDI  C24   C15  C14   109.13  3.000
 FDI  C17   C15  C14   110.93  3.000
 FDI  H172  C17  H171  105.99  3.000
 FDI  H172  C17  C18   109.05  3.000
 FDI  H171  C17  C18   109.70  3.000
 FDI  H172  C17  C15   108.52  3.000
 FDI  H171  C17  C15   109.99  3.000
 FDI  C18   C17  C15   113.32  3.000
 FDI  H183  C18  H182  107.58  3.000
 FDI  H183  C18  H181  107.48  3.000
 FDI  H182  C18  H181  107.22  3.000
 FDI  H183  C18  C17   111.64  3.000
 FDI  H182  C18  C17   112.09  3.000
 FDI  H181  C18  C17   110.60  3.000
 FDI  H242  C24  H241  105.06  3.000
 FDI  H242  C24  C26   109.17  3.000
 FDI  H241  C24  C26   109.92  3.000
 FDI  H242  C24  C15   107.83  3.000
 FDI  H241  C24  C15   108.71  3.000
 FDI  C26   C24  C15   115.61  3.000
 FDI  H263  C26  H262  107.49  3.000
 FDI  H263  C26  H261  107.66  3.000
 FDI  H262  C26  H261  107.26  3.000
 FDI  H263  C26  C24   112.44  3.000
 FDI  H262  C26  C24   111.60  3.000
 FDI  H261  C26  C24   110.16  3.000
 FDI  H32   N32  C33   117.15  3.000
 FDI  H32   N32  C2    115.56  3.000
 FDI  C33   N32  C2    126.61  3.000
 FDI  O38   C33  C34   122.31  3.000
 FDI  O38   C33  N32   123.36  3.000
 FDI  C34   C33  N32   114.33  3.000
 FDI  H343  C34  H342  108.31  3.000
 FDI  H343  C34  H341  107.43  3.000
 FDI  H342  C34  H341  108.45  3.000
 FDI  H343  C34  C33   109.23  3.000
 FDI  H342  C34  C33   113.62  3.000
 FDI  H341  C34  C33   109.60  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
 FDI  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FDI  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FDI  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 FDI  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 FDI  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 FDI  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 FDI  CONST_07  N13   C3   C2   C1    180.00   0.0  0
 FDI  CONST_08  C10   C5   C6   C1    180.00   0.0  0
 FDI  CONST_09  C10   C5   C4   C3    180.00   0.0  0
 FDI  CONST_10  N32   C2   C3   C4    180.00   0.0  0
 FDI  CONST_11  N13   C3   C4   C5    180.00   0.0  0
 FDI  CONST_12  N32   C2   C1   C6    180.00   0.0  0
 FDI  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 FDI  CONST_14  H4    C4   C3   C2    180.00   0.0  0
 FDI  CONST_15  H1    C1   C2   C3    180.00   0.0  0
 FDI  CONST_22  C34   C33  N32  C2    180.00   0.0  0
 FDI  CONST_23  O38   C33  N32  C2      0.00   0.0  0
 FDI  CONST_24  C15   C14  N13  C3    180.00   0.0  0
 FDI  CONST_25  O16   C14  N13  C3      0.00   0.0  0
 FDI  Var_01    O11   C10  C5   C4   -177.79  30.0  2
 FDI  Var_02    C17   C15  C14  N13   142.53  30.0  3
 FDI  Var_03    C18   C17  C15  C14   179.51  30.0  3
 FDI  Var_04    C26   C24  C15  C14   -70.76  30.0  3
 FDI  Var_05    H181  C18  C17  C15   174.30  30.0  3
 FDI  Var_06    H261  C26  C24  C15   177.79  30.0  3
 FDI  Var_07    H341  C34  C33  N32  -131.47  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
 FDI  plan-1  C1   0.020
 FDI  plan-1  C2   0.020
 FDI  plan-1  C3   0.020
 FDI  plan-1  C4   0.020
 FDI  plan-1  C5   0.020
 FDI  plan-1  C6   0.020
 FDI  plan-1  C10  0.020
 FDI  plan-1  N13  0.020
 FDI  plan-1  N32  0.020
 FDI  plan-1  H1   0.020
 FDI  plan-1  H4   0.020
 FDI  plan-1  H6   0.020
 FDI  plan-2  C3   0.020
 FDI  plan-2  N13  0.020
 FDI  plan-2  C14  0.020
 FDI  plan-2  C15  0.020
 FDI  plan-2  O16  0.020
 FDI  plan-2  H13  0.020
 FDI  plan-3  C2   0.020
 FDI  plan-3  N32  0.020
 FDI  plan-3  C33  0.020
 FDI  plan-3  C34  0.020
 FDI  plan-3  O38  0.020
 FDI  plan-3  H32  0.020
 FDI  plan-4  C5   0.020
 FDI  plan-4  C10  0.020
 FDI  plan-4  O11  0.020
 FDI  plan-4  O12  0.020

