# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:34:41 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  35  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  OH1   0  -0.590  45.1861  28.6266  10.1129
 IAD  CG   C  C     0   0.542  46.1996  29.4833  10.1185
 IAD  OD1  O  O     0  -0.441  46.3841  30.2998   9.2520
 IAD  CB   C  CH2   0  -0.567  47.0432  29.3507  11.3591
 IAD  CA   C  CH1   0  -0.195  47.5173  27.9215  11.6908
 IAD  C    C  C     0   0.560  48.5213  27.4396  10.6614
 IAD  O    O  O     0  -0.420  49.6579  27.1318  10.9064
 IAD  O1   O  OH1   0  -0.586  47.9863  27.4236   9.4528
 IAD  N    N  NH1   0  -0.640  48.1247  27.8614  12.9902
 IAD  C11  C  C     0   0.558  47.4021  27.7707  14.1181
 IAD  O11  O  O     0  -0.503  46.1793  27.7502  14.1203
 IAD  C10  C  CH2   0  -0.661  48.1969  27.7375  15.4139
 IAD  C3   C  CR5   0  -0.043  49.6243  27.3282  15.2956
 IAD  C2   C  CR15  0  -0.062  50.7313  28.1124  15.4676
 IAD  N1   N  NR15  0  -0.684  51.8627  27.3735  15.2800
 IAD  C9   C  CR56  0   0.051  50.1099  26.0171  14.9793
 IAD  C4   C  CR16  0  -0.370  49.4859  24.7988  14.6913
 IAD  C8   C  CR56  0   0.355  51.5193  26.0868  14.9792
 IAD  C7   C  CR16  0  -0.304  52.3161  24.9763  14.7052
 IAD  C6   C  CR16  0  -0.284  51.6732  23.7853  14.4273
 IAD  C5   C  CR16  0  -0.266  50.2710  23.6956  14.4207
 IAD  HD2  H  HOH1  0   0.484  44.6572  28.7370   9.3085
 IAD  HB1  H  HCH2  0   0.307  46.4352  29.6929  12.2005
 IAD  HB2  H  HCH2  0   0.284  47.8979  30.0227  11.2835
 IAD  HA   H  HCH1  0   0.308  46.6599  27.2429  11.6702
 IAD  HO1  H  HOH1  0   0.494  48.6435  27.1572   8.7913
 IAD  H    H  HNH1  0   0.413  49.1326  27.8540  13.0516
 IAD  H1   H  HCH2  0   0.275  47.6558  27.0785  16.0974
 IAD  H2A  H  HCH2  0   0.292  48.1281  28.7400  15.8463
 IAD  H2   H  HCR5  0   0.288  50.7944  29.1604  15.7162
 IAD  HN1  H  HNR5  0   0.410  52.8009  27.7274  15.3612
 IAD  H4   H  HCR6  0   0.240  48.4052  24.7180  14.6833
 IAD  H7   H  HCR6  0   0.259  53.3967  25.0429  14.7080
 IAD  H6   H  HCR6  0   0.249  52.2615  22.9033  14.2091
 IAD  H5   H  HCR6  0   0.246  49.8036  22.7455  14.1961

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   single    1.327  0.020  1.327
 IAD  OD2  HD2  single    0.850  0.020  0.980
 IAD  CG   OD1  double    1.205  0.020  1.205
 IAD  CG   CB   single    1.506  0.020  1.506
 IAD  CB   CA   single    1.542  0.020  1.542
 IAD  CB   HB1  single    0.970  0.020  1.090
 IAD  CB   HB2  single    0.970  0.020  1.090
 IAD  CA   C    single    1.517  0.020  1.517
 IAD  CA   N    single    1.436  0.020  1.436
 IAD  CA   HA   single    0.970  0.020  1.090
 IAD  C    O    double    1.203  0.020  1.203
 IAD  C    O1   single    1.322  0.020  1.322
 IAD  O1   HO1  single    0.850  0.020  0.980
 IAD  N    C11  single    1.343  0.020  1.343
 IAD  N    H    single    0.860  0.020  1.020
 IAD  C11  O11  double    1.223  0.020  1.223
 IAD  C11  C10  single    1.520  0.020  1.520
 IAD  C10  C3   single    1.490  0.020  1.490
 IAD  C10  H1   single    0.970  0.020  1.090
 IAD  C10  H2A  single    0.970  0.020  1.090
 IAD  C3   C2   aromatic  1.368  0.020  1.368
 IAD  C3   C9   aromatic  1.433  0.020  1.433
 IAD  C2   N1   aromatic  1.364  0.020  1.364
 IAD  C2   H2   single    0.930  0.020  1.080
 IAD  N1   C8   aromatic  1.365  0.020  1.365
 IAD  N1   HN1  single    0.860  0.020  1.020
 IAD  C9   C4   aromatic  1.399  0.020  1.399
 IAD  C9   C8   aromatic  1.411  0.020  1.411
 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  HD2  OD2  CG   110.29  3.000
 IAD  CB   CG   OD1  124.49  3.000
 IAD  CB   CG   OD2  111.99  3.000
 IAD  OD1  CG   OD2  123.47  3.000
 IAD  HB2  CB   HB1  107.25  3.000
 IAD  HB2  CB   CA   110.20  3.000
 IAD  HB1  CB   CA   107.19  3.000
 IAD  HB2  CB   CG   109.14  3.000
 IAD  HB1  CB   CG   107.15  3.000
 IAD  CA   CB   CG   115.54  3.000
 IAD  HA   CA   N    108.83  3.000
 IAD  HA   CA   C    108.01  3.000
 IAD  N    CA   C    108.73  3.000
 IAD  HA   CA   CB   109.27  3.000
 IAD  N    CA   CB   111.32  3.000
 IAD  C    CA   CB   110.61  3.000
 IAD  O1   C    O    124.45  3.000
 IAD  O1   C    CA   110.89  3.000
 IAD  O    C    CA   124.66  3.000
 IAD  HO1  O1   C    110.66  3.000
 IAD  H    N    C11  119.06  3.000
 IAD  H    N    CA   118.53  3.000
 IAD  C11  N    CA   122.38  3.000
 IAD  C10  C11  O11  121.39  3.000
 IAD  C10  C11  N    115.85  3.000
 IAD  O11  C11  N    122.73  3.000
 IAD  H2A  C10  H1   105.91  3.000
 IAD  H2A  C10  C3   110.09  3.000
 IAD  H1   C10  C3   111.00  3.000
 IAD  H2A  C10  C11  106.50  3.000
 IAD  H1   C10  C11  106.70  3.000
 IAD  C3   C10  C11  116.06  3.000
 IAD  C9   C3   C2   106.14  3.000
 IAD  C9   C3   C10  126.40  3.000
 IAD  C2   C3   C10  127.46  3.000
 IAD  H2   C2   N1   120.62  3.000
 IAD  H2   C2   C3   129.29  3.000
 IAD  N1   C2   C3   110.09  3.000
 IAD  HN1  N1   C8   125.73  3.000
 IAD  HN1  N1   C2   124.87  3.000
 IAD  C8   N1   C2   109.40  3.000
 IAD  C8   C9   C4   119.25  3.000
 IAD  C8   C9   C3   107.05  3.000
 IAD  C4   C9   C3   133.70  3.000
 IAD  H4   C4   C5   120.39  3.000
 IAD  H4   C4   C9   120.76  3.000
 IAD  C5   C4   C9   118.85  3.000
 IAD  C7   C8   C9   122.11  3.000
 IAD  C7   C8   N1   130.56  3.000
 IAD  C9   C8   N1   107.32  3.000
 IAD  H7   C7   C6   121.19  3.000
 IAD  H7   C7   C8   121.41  3.000
 IAD  C6   C7   C8   117.40  3.000
 IAD  H6   C6   C5   119.30  3.000
 IAD  H6   C6   C7   119.34  3.000
 IAD  C5   C6   C7   121.36  3.000
 IAD  H5   C5   C6   119.20  3.000
 IAD  H5   C5   C4   119.77  3.000
 IAD  C6   C5   C4   121.03  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  CONST_30  HD2  OD2  CG   OD1    0.00   0.0  0
 IAD  CONST_31  HO1  O1   C    CA   180.00   0.0  0
 IAD  Var_01    C2   C3   C10  C11  110.58  30.0  2
 IAD  Var_02    C3   C10  C11  N    -20.87  30.0  3
 IAD  Var_03    CA   CB   CG   OD2   51.22  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-3  HD2  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
 IAD  plan-4  HO1  0.020

