# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:47:04 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  41  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  CR16  0  -0.314  -0.4229   0.4057  -2.6584
 FDI  C2    C  CR6   0   0.363  -0.6537   0.0352  -1.3318
 FDI  C3    C  CR6   0   0.266   0.4097  -0.5099  -0.5880
 FDI  C4    C  CR16  0  -0.276   1.6501  -0.6797  -1.1660
 FDI  C5    C  CR6   0  -0.102   1.8790  -0.3144  -2.4899
 FDI  C6    C  CR16  0  -0.251   0.8284   0.2324  -3.2215
 FDI  C10   C  C     0   0.533   3.2307  -0.5160  -3.0543
 FDI  O11   O  OH1   0  -0.595   3.3347  -0.1055  -4.3111
 FDI  O12   O  O     0  -0.441   4.1509  -1.0026  -2.4398
 FDI  N13   N  NH1   0  -0.762   0.1974  -0.8619   0.7659
 FDI  C14   C  C     0   0.550   0.3790   0.0443   1.7679
 FDI  C15   C  CH1   0  -0.378   0.0546  -0.4714   3.1565
 FDI  O16   O  O     0  -0.459   0.7137   1.1900   1.5322
 FDI  C17   C  CH2   0  -0.421   0.7932   0.3348   4.2249
 FDI  C18   C  CH3   0  -0.676   0.5011  -0.1333   5.6441
 FDI  C24   C  CH2   0  -0.451  -1.4759  -0.4925   3.3379
 FDI  C26   C  CH3   0  -0.674  -2.1545   0.8653   3.2183
 FDI  N32   N  NH1   0  -0.732  -1.8778   0.1467  -0.6917
 FDI  C33   C  C     0   0.523  -3.0048   0.8131  -1.0821
 FDI  C34   C  CH3   0  -0.796  -4.1223   0.7623  -0.0732
 FDI  O38   O  O     0  -0.455  -3.0986   1.4231  -2.1285
 FDI  H1    H  HCR6  0   0.291  -1.2144   0.8240  -3.2568
 FDI  H4    H  HCR6  0   0.273   2.4487  -1.0994  -0.5682
 FDI  H6    H  HCR6  0   0.273   0.9684   0.5291  -4.2516
 FDI  H11   H  HOH1  0   0.488   4.2351  -0.2583  -4.6340
 FDI  H13   H  HNH1  0   0.416   0.0503  -1.8333   0.9992
 FDI  H15   H  HCH1  0   0.263   0.3918  -1.5128   3.2216
 FDI  H171  H  HCH2  0   0.227   0.5525   1.3953   4.1313
 FDI  H172  H  HCH2  0   0.235   1.8671   0.2528   4.0385
 FDI  H181  H  HCH3  0   0.235   1.1494   0.3771   6.3565
 FDI  H182  H  HCH3  0   0.224  -0.5281   0.0711   5.9422
 FDI  H183  H  HCH3  0   0.221   0.6706  -1.2061   5.7552
 FDI  H241  H  HCH2  0   0.236  -1.9112  -1.1915   2.6180
 FDI  H242  H  HCH2  0   0.252  -1.6953  -0.9221   4.3171
 FDI  H261  H  HCH3  0   0.239  -3.2238   0.7727   3.4087
 FDI  H262  H  HCH3  0   0.234  -1.7539   1.5809   3.9370
 FDI  H263  H  HCH3  0   0.214  -2.0362   1.3034   2.2254
 FDI  H32   H  HNH1  0   0.410  -1.9213  -0.3207   0.2019
 FDI  H341  H  HCH3  0   0.280  -5.0786   0.6934  -0.5873
 FDI  H342  H  HCH3  0   0.256  -4.0401  -0.0669   0.6271
 FDI  H343  H  HCH3  0   0.281  -4.1237   1.6911   0.5004

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  1.397  0.020  1.397
 FDI  C1   C6    aromatic  1.383  0.020  1.383
 FDI  C1   H1    single    0.930  0.020  1.080
 FDI  C2   C3    aromatic  1.408  0.020  1.408
 FDI  C2   N32   single    1.386  0.020  1.386
 FDI  C3   C4    aromatic  1.379  0.020  1.379
 FDI  C3   N13   single    1.415  0.020  1.415
 FDI  C4   C5    aromatic  1.392  0.020  1.392
 FDI  C4   H4    single    0.930  0.020  1.080
 FDI  C5   C6    aromatic  1.392  0.020  1.392
 FDI  C5   C10   single    1.479  0.020  1.479
 FDI  C6   H6    single    0.930  0.020  1.080
 FDI  C10  O11   single    1.326  0.020  1.326
 FDI  C10  O12   double    1.209  0.020  1.209
 FDI  O11  H11   single    0.850  0.020  0.980
 FDI  N13  C14   single    1.363  0.020  1.363
 FDI  N13  H13   single    0.860  0.020  1.020
 FDI  C14  C15   single    1.516  0.020  1.516
 FDI  C14  O16   double    1.217  0.020  1.217
 FDI  C15  C17   single    1.529  0.020  1.529
 FDI  C15  C24   single    1.541  0.020  1.541
 FDI  C15  H15   single    0.970  0.020  1.090
 FDI  C17  C18   single    1.523  0.020  1.523
 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    1.523  0.020  1.523
 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    1.366  0.020  1.366
 FDI  N32  H32   single    0.860  0.020  1.020
 FDI  C33  C34   single    1.506  0.020  1.506
 FDI  C33  O38   double    1.215  0.020  1.215
 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    119.17  3.000
 FDI  H1    C1   C2    120.63  3.000
 FDI  C6    C1   C2    120.20  3.000
 FDI  N32   C2   C3    117.03  3.000
 FDI  N32   C2   C1    124.29  3.000
 FDI  C3    C2   C1    118.68  3.000
 FDI  N13   C3   C4    120.36  3.000
 FDI  N13   C3   C2    119.25  3.000
 FDI  C4    C3   C2    120.38  3.000
 FDI  H4    C4   C5    120.38  3.000
 FDI  H4    C4   C3    118.69  3.000
 FDI  C5    C4   C3    120.94  3.000
 FDI  C10   C5   C6    122.88  3.000
 FDI  C10   C5   C4    118.52  3.000
 FDI  C6    C5   C4    118.60  3.000
 FDI  H6    C6   C5    120.72  3.000
 FDI  H6    C6   C1    118.08  3.000
 FDI  C5    C6   C1    121.20  3.000
 FDI  O12   C10  O11   123.14  3.000
 FDI  O12   C10  C5    123.83  3.000
 FDI  O11   C10  C5    113.03  3.000
 FDI  H11   O11  C10   109.87  3.000
 FDI  H13   N13  C14   119.28  3.000
 FDI  H13   N13  C3    118.83  3.000
 FDI  C14   N13  C3    121.19  3.000
 FDI  O16   C14  C15   123.81  3.000
 FDI  O16   C14  N13   121.35  3.000
 FDI  C15   C14  N13   114.74  3.000
 FDI  H15   C15  C24   106.58  3.000
 FDI  H15   C15  C17   108.11  3.000
 FDI  C24   C15  C17   113.87  3.000
 FDI  H15   C15  C14   108.15  3.000
 FDI  C24   C15  C14   108.95  3.000
 FDI  C17   C15  C14   110.94  3.000
 FDI  H172  C17  H171  105.96  3.000
 FDI  H172  C17  C18   108.93  3.000
 FDI  H171  C17  C18   109.65  3.000
 FDI  H172  C17  C15   108.42  3.000
 FDI  H171  C17  C15   110.24  3.000
 FDI  C18   C17  C15   113.37  3.000
 FDI  H183  C18  H182  107.62  3.000
 FDI  H183  C18  H181  107.53  3.000
 FDI  H182  C18  H181  107.14  3.000
 FDI  H183  C18  C17   111.54  3.000
 FDI  H182  C18  C17   112.21  3.000
 FDI  H181  C18  C17   110.55  3.000
 FDI  H242  C24  H241  105.00  3.000
 FDI  H242  C24  C26   109.39  3.000
 FDI  H241  C24  C26   109.93  3.000
 FDI  H242  C24  C15   108.09  3.000
 FDI  H241  C24  C15   109.05  3.000
 FDI  C26   C24  C15   114.90  3.000
 FDI  H263  C26  H262  107.24  3.000
 FDI  H263  C26  H261  107.41  3.000
 FDI  H262  C26  H261  107.52  3.000
 FDI  H263  C26  C24   112.40  3.000
 FDI  H262  C26  C24   111.70  3.000
 FDI  H261  C26  C24   110.34  3.000
 FDI  H32   N32  C33   116.32  3.000
 FDI  H32   N32  C2    114.18  3.000
 FDI  C33   N32  C2    129.48  3.000
 FDI  O38   C33  C34   122.44  3.000
 FDI  O38   C33  N32   123.70  3.000
 FDI  C34   C33  N32   113.83  3.000
 FDI  H343  C34  H342  108.07  3.000
 FDI  H343  C34  H341  107.52  3.000
 FDI  H342  C34  H341  108.79  3.000
 FDI  H343  C34  C33   108.92  3.000
 FDI  H342  C34  C33   113.61  3.000
 FDI  H341  C34  C33   109.74  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_16  C33   N32  C2   C1      0.00   0.0  0
 FDI  CONST_18  C33   N32  C2   C3    180.00   0.0  0
 FDI  CONST_20  H32   N32  C2   C1    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  CONST_26  H11   O11  C10  C5    180.00   0.0  0
 FDI  Var_01    O11   C10  C5   C4   -178.65  30.0  2
 FDI  Var_02    C17   C15  C14  N13   156.71  30.0  3
 FDI  Var_03    C18   C17  C15  C14   179.72  30.0  3
 FDI  Var_04    C26   C24  C15  C14   -60.94  30.0  3
 FDI  Var_05    H181  C18  C17  C15   172.27  30.0  3
 FDI  Var_06    H261  C26  C24  C15  -177.12  30.0  3
 FDI  Var_07    H341  C34  C33  N32  -143.58  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
 FDI  plan-4  H11  0.020

