# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 03:36:07 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N-(1H-indol-3-ylacetyl)-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)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
 IAD  IAD  'N-(1H-indol-3-ylacetyl)-L-aspartic acid'  ligand  33  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IAD
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
 IAD  OD2  O  OC    -1  -0.625  45.0029  28.3588  10.1920
 IAD  CG   C  C      0   0.414  45.8698  29.2572  10.1837
 IAD  OD1  O  O      0  -0.633  45.9585  30.1828   9.3500
 IAD  CB   C  CH2    0  -0.556  46.8620  29.2665  11.3567
 IAD  CA   C  CH1    0  -0.186  47.4787  27.8988  11.6644
 IAD  C    C  C      0   0.408  48.5571  27.5594  10.6107
 IAD  O    O  O      0  -0.598  49.7204  27.3676  11.0228
 IAD  O1   O  OC    -1  -0.595  48.1699  27.5322   9.4296
 IAD  N    N  NH1    0  -0.638  48.0861  27.8465  12.9767
 IAD  C11  C  C      0   0.538  47.4193  27.8020  14.1272
 IAD  O11  O  O      0  -0.532  46.1934  27.8284  14.2120
 IAD  C10  C  CH2    0  -0.663  48.2705  27.7677  15.3934
 IAD  C3   C  CR5    0  -0.028  49.6830  27.3244  15.2322
 IAD  C2   C  CR15   0  -0.068  50.8098  28.0967  15.2826
 IAD  N1   N  NR15   0  -0.685  51.9192  27.3240  15.0896
 IAD  C9   C  CR56   0   0.052  50.1313  25.9847  14.9910
 IAD  C4   C  CR16   0  -0.372  49.4746  24.7593  14.8364
 IAD  C8   C  CR56   0   0.354  51.5399  26.0258  14.9090
 IAD  C7   C  CR16   0  -0.305  52.3029  24.8808  14.6852
 IAD  C6   C  CR16   0  -0.285  51.6278  23.6837  14.5403
 IAD  C5   C  CR16   0  -0.268  50.2261  23.6218  14.6154
 IAD  HB1  H  HCH2   0   0.229  46.3067  29.5951  12.2408
 IAD  HB2  H  HCH2   0   0.196  47.6522  30.0051  11.1950
 IAD  HA   H  HCH1   0   0.228  46.6794  27.1541  11.6071
 IAD  H    H  HNH1   0   0.397  49.0907  27.7222  12.9657
 IAD  H1   H  HCH2   0   0.261  47.7467  27.1321  16.1118
 IAD  H2A  H  HCH2   0   0.280  48.2427  28.7776  15.8137
 IAD  H2   H  HCR5   0   0.284  50.9037  29.1591  15.4459
 IAD  HN1  H  HNR5   0   0.409  52.8658  27.6647  15.0916
 IAD  H4   H  HCR6   0   0.238  48.3940  24.6993  14.8905
 IAD  H7   H  HCR6   0   0.258  53.3831  24.9257  14.6264
 IAD  H6   H  HCR6   0   0.248  52.1902  22.7757  14.3641
 IAD  H5   H  HCR6   0   0.245  49.7318  22.6662  14.4948

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
 IAD  OD2  CG   deloc     1.248  0.020  1.248
 IAD  CG   OD1  deloc     1.249  0.020  1.249
 IAD  CG   CB   single    1.536  0.020  1.536
 IAD  CB   CA   single    1.532  0.020  1.532
 IAD  CB   HB1  single    0.970  0.020  1.090
 IAD  CB   HB2  single    0.970  0.020  1.090
 IAD  CA   C    single    1.545  0.020  1.545
 IAD  CA   N    single    1.447  0.020  1.447
 IAD  CA   HA   single    0.970  0.020  1.090
 IAD  C    O    deloc     1.249  0.020  1.249
 IAD  C    O1   deloc     1.243  0.020  1.243
 IAD  N    C11  single    1.330  0.020  1.330
 IAD  N    H    single    0.860  0.020  1.020
 IAD  C11  O11  double    1.229  0.020  1.229
 IAD  C11  C10  single    1.526  0.020  1.526
 IAD  C10  C3   single    1.489  0.020  1.489
 IAD  C10  H1   single    0.970  0.020  1.090
 IAD  C10  H2A  single    0.970  0.020  1.090
 IAD  C3   C2   aromatic  1.367  0.020  1.367
 IAD  C3   C9   aromatic  1.433  0.020  1.433
 IAD  C2   N1   aromatic  1.366  0.020  1.366
 IAD  C2   H2   single    0.930  0.020  1.080
 IAD  N1   C8   aromatic  1.364  0.020  1.364
 IAD  N1   HN1  single    0.860  0.020  1.020
 IAD  C9   C4   aromatic  1.399  0.020  1.399
 IAD  C9   C8   aromatic  1.412  0.020  1.412
 IAD  C4   C5   aromatic  1.381  0.020  1.381
 IAD  C4   H4   single    0.930  0.020  1.080
 IAD  C8   C7   aromatic  1.394  0.020  1.394
 IAD  C7   C6   aromatic  1.382  0.020  1.382
 IAD  C7   H7   single    0.930  0.020  1.080
 IAD  C6   C5   aromatic  1.405  0.020  1.405
 IAD  C6   H6   single    0.930  0.020  1.080
 IAD  C5   H5   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
 IAD  CB   CG   OD1  117.34  3.000
 IAD  CB   CG   OD2  116.60  3.000
 IAD  OD1  CG   OD2  125.95  3.000
 IAD  HB2  CB   HB1  106.45  3.000
 IAD  HB2  CB   CA   109.99  3.000
 IAD  HB1  CB   CA   108.07  3.000
 IAD  HB2  CB   CG   110.97  3.000
 IAD  HB1  CB   CG   106.91  3.000
 IAD  CA   CB   CG   114.08  3.000
 IAD  HA   CA   N    109.24  3.000
 IAD  HA   CA   C    108.95  3.000
 IAD  N    CA   C    108.51  3.000
 IAD  HA   CA   CB   107.65  3.000
 IAD  N    CA   CB   112.55  3.000
 IAD  C    CA   CB   109.88  3.000
 IAD  O1   C    O    126.88  3.000
 IAD  O1   C    CA   115.80  3.000
 IAD  O    C    CA   117.30  3.000
 IAD  H    N    C11  120.17  3.000
 IAD  H    N    CA   114.27  3.000
 IAD  C11  N    CA   125.11  3.000
 IAD  C10  C11  O11  119.97  3.000
 IAD  C10  C11  N    116.02  3.000
 IAD  O11  C11  N    123.97  3.000
 IAD  H2A  C10  H1   105.78  3.000
 IAD  H2A  C10  C3   109.90  3.000
 IAD  H1   C10  C3   110.65  3.000
 IAD  H2A  C10  C11  106.49  3.000
 IAD  H1   C10  C11  106.93  3.000
 IAD  C3   C10  C11  116.48  3.000
 IAD  C9   C3   C2   106.05  3.000
 IAD  C9   C3   C10  126.38  3.000
 IAD  C2   C3   C10  127.57  3.000
 IAD  H2   C2   N1   120.52  3.000
 IAD  H2   C2   C3   129.31  3.000
 IAD  N1   C2   C3   110.17  3.000
 IAD  HN1  N1   C8   125.74  3.000
 IAD  HN1  N1   C2   124.92  3.000
 IAD  C8   N1   C2   109.34  3.000
 IAD  C8   C9   C4   119.18  3.000
 IAD  C8   C9   C3   107.14  3.000
 IAD  C4   C9   C3   133.68  3.000
 IAD  H4   C4   C5   120.33  3.000
 IAD  H4   C4   C9   120.74  3.000
 IAD  C5   C4   C9   118.93  3.000
 IAD  C7   C8   C9   122.11  3.000
 IAD  C7   C8   N1   130.58  3.000
 IAD  C9   C8   N1   107.30  3.000
 IAD  H7   C7   C6   121.18  3.000
 IAD  H7   C7   C8   121.38  3.000
 IAD  C6   C7   C8   117.45  3.000
 IAD  H6   C6   C5   119.34  3.000
 IAD  H6   C6   C7   119.33  3.000
 IAD  C5   C6   C7   121.33  3.000
 IAD  H5   C5   C6   119.24  3.000
 IAD  H5   C5   C4   119.76  3.000
 IAD  C6   C5   C4   121.00  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
 IAD  CONST_01  C8   N1   C2   C3     0.00   0.0  0
 IAD  CONST_02  C5   C4   C9   C3   180.00   0.0  0
 IAD  CONST_03  N1   C8   C9   C3     0.00   0.0  0
 IAD  CONST_04  C7   C8   C9   C3   180.00   0.0  0
 IAD  CONST_05  C4   C9   C3   C2   180.00   0.0  0
 IAD  CONST_06  C8   C9   C3   C2     0.00   0.0  0
 IAD  CONST_07  C9   C8   N1   C2     0.00   0.0  0
 IAD  CONST_08  C7   C8   N1   C2   180.00   0.0  0
 IAD  CONST_09  C9   C3   C2   N1     0.00   0.0  0
 IAD  CONST_10  C4   C9   C8   N1   180.00   0.0  0
 IAD  CONST_11  C6   C7   C8   N1   180.00   0.0  0
 IAD  CONST_12  C6   C5   C4   C9     0.00   0.0  0
 IAD  CONST_13  C6   C7   C8   C9     0.00   0.0  0
 IAD  CONST_14  C7   C8   C9   C4     0.00   0.0  0
 IAD  CONST_15  C7   C6   C5   C4     0.00   0.0  0
 IAD  CONST_16  C5   C4   C9   C8     0.00   0.0  0
 IAD  CONST_17  C5   C6   C7   C8     0.00   0.0  0
 IAD  CONST_18  N1   C2   C3   C10  180.00   0.0  0
 IAD  CONST_19  C4   C9   C3   C10    0.00   0.0  0
 IAD  CONST_20  C8   C9   C3   C10  180.00   0.0  0
 IAD  CONST_21  HN1  N1   C2   C3   180.00   0.0  0
 IAD  CONST_22  H4   C4   C9   C3     0.00   0.0  0
 IAD  CONST_23  H7   C7   C8   N1     0.00   0.0  0
 IAD  CONST_24  H2   C2   C3   C9   180.00   0.0  0
 IAD  CONST_25  H5   C5   C4   C9   180.00   0.0  0
 IAD  CONST_26  H6   C6   C5   C4   180.00   0.0  0
 IAD  CONST_27  O11  C11  N    CA     0.00   0.0  0
 IAD  CONST_28  C10  C11  N    CA   180.00   0.0  0
 IAD  CONST_29  H    N    C11  O11  180.00   0.0  0
 IAD  Var_01    C2   C3   C10  C11  106.86  30.0  2
 IAD  Var_02    C3   C10  C11  N    -20.25  30.0  3
 IAD  Var_03    CA   CB   CG   OD2   47.93  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IAD  chir_01  CA  CB  C  N  negativ

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
 IAD  plan-1  C10  0.020
 IAD  plan-1  C3   0.020
 IAD  plan-1  C2   0.020
 IAD  plan-1  N1   0.020
 IAD  plan-1  C9   0.020
 IAD  plan-1  C4   0.020
 IAD  plan-1  C8   0.020
 IAD  plan-1  C7   0.020
 IAD  plan-1  C6   0.020
 IAD  plan-1  C5   0.020
 IAD  plan-1  H2   0.020
 IAD  plan-1  HN1  0.020
 IAD  plan-1  H4   0.020
 IAD  plan-1  H7   0.020
 IAD  plan-1  H6   0.020
 IAD  plan-1  H5   0.020
 IAD  plan-2  CA   0.020
 IAD  plan-2  N    0.020
 IAD  plan-2  C11  0.020
 IAD  plan-2  O11  0.020
 IAD  plan-2  C10  0.020
 IAD  plan-2  H    0.020
 IAD  plan-3  OD2  0.020
 IAD  plan-3  CG   0.020
 IAD  plan-3  OD1  0.020
 IAD  plan-3  CB   0.020
 IAD  plan-4  CA   0.020
 IAD  plan-4  C    0.020
 IAD  plan-4  O    0.020
 IAD  plan-4  O1   0.020

