# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 12:02:33 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc2ccccc2c3[nH]c4c(I)cccc4c13
#
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
 4E1  4E1  '10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid'  ligand  29  21  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4E1
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
 4E1  C4   C  CR66   0   0.049   2.2716   1.6142   0.0330
 4E1  C5   C  CR16   0  -0.316   2.0436   3.0034   0.0513
 4E1  C6   C  CR56   0   0.423   1.2612   0.6262   0.0470
 4E1  N1   N  N      0  -0.481   3.8883  -0.2200  -0.0365
 4E1  C7   C  CR56   0   0.033   1.5657  -0.7335   0.0610
 4E1  C8   C  CR56   0   0.038   0.3022  -1.4330   0.0572
 4E1  C9   C  CR16   0  -0.384  -0.0872  -2.7728   0.0506
 4E1  C10  C  CR16   0  -0.256  -1.4345  -3.0822   0.0278
 4E1  C11  C  CR16   0  -0.261  -2.4148  -2.0844   0.0213
 4E1  C12  C  CR6    0  -0.323  -2.0476  -0.7524   0.0322
 4E1  C13  C  CR56   0   0.433  -0.6951  -0.4299   0.0469
 4E1  C14  C  CR6    0  -0.022   2.9327  -1.1116   0.0044
 4E1  C15  C  C      0   0.362   3.3745  -2.5688   0.0419
 4E1  I    I  I      0   0.066  -3.4982   0.7628   0.0227
 4E1  N    N  NR15   0  -0.785  -0.0868   0.7958   0.0481
 4E1  O    O  O      0  -0.589   2.8391  -3.2568   0.9310
 4E1  O1   O  OC    -1  -0.581   4.2278  -2.9155  -0.7875
 4E1  C3   C  CR66   0   0.155   3.5934   1.1083  -0.0085
 4E1  C    C  CR16   0  -0.260   3.1036   3.8737   0.0332
 4E1  C1   C  CR16   0  -0.260   4.4208   3.3816  -0.0057
 4E1  C2   C  CR16   0  -0.293   4.6608   2.0311  -0.0262
 4E1  H1   H  HCR6   0   0.254   1.0322   3.3902   0.0832
 4E1  H2   H  HCR6   0   0.262   0.6533  -3.5574   0.0691
 4E1  H3   H  HCR6   0   0.261  -1.7471  -4.1180   0.0209
 4E1  H4   H  HCR6   0   0.277  -3.4595  -2.3639   0.0081
 4E1  H5   H  HNR5   0   0.418  -0.5654   1.6824   0.0292
 4E1  H7   H  HCR6   0   0.262   2.9285   4.9410   0.0494
 4E1  H8   H  HCR6   0   0.261   5.2495   4.0773  -0.0191
 4E1  H9   H  HCR6   0   0.257   5.6725   1.6463  -0.0571

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
 4E1  C1   C    aromatic  1.407  0.020  1.407
 4E1  C1   C2   aromatic  1.372  0.020  1.372
 4E1  C    C5   aromatic  1.372  0.020  1.372
 4E1  C2   C3   aromatic  1.411  0.020  1.411
 4E1  C5   C4   aromatic  1.408  0.020  1.408
 4E1  C3   C4   aromatic  1.416  0.020  1.416
 4E1  C3   N1   aromatic  1.361  0.020  1.361
 4E1  C4   C6   aromatic  1.413  0.020  1.413
 4E1  N1   C14  aromatic  1.308  0.020  1.308
 4E1  C6   N    aromatic  1.359  0.020  1.359
 4E1  C6   C7   aromatic  1.393  0.020  1.393
 4E1  N    C13  aromatic  1.368  0.020  1.368
 4E1  C14  C7   aromatic  1.419  0.020  1.419
 4E1  C14  C15  single    1.523  0.020  1.523
 4E1  O    C15  deloc     1.245  0.020  1.245
 4E1  C7   C8   aromatic  1.444  0.020  1.444
 4E1  C15  O1   deloc     1.240  0.020  1.240
 4E1  C13  C8   aromatic  1.415  0.020  1.415
 4E1  C13  C12  aromatic  1.390  0.020  1.390
 4E1  C8   C9   aromatic  1.395  0.020  1.395
 4E1  I    C12  single    2.098  0.020  2.098
 4E1  C12  C11  aromatic  1.382  0.020  1.382
 4E1  C9   C10  aromatic  1.383  0.020  1.383
 4E1  C11  C10  aromatic  1.399  0.020  1.399
 4E1  C5   H1   single    0.930  0.020  1.080
 4E1  C9   H2   single    0.930  0.020  1.080
 4E1  C10  H3   single    0.930  0.020  1.080
 4E1  C11  H4   single    0.930  0.020  1.080
 4E1  N    H5   single    0.860  0.020  1.020
 4E1  C    H7   single    0.930  0.020  1.080
 4E1  C1   H8   single    0.930  0.020  1.080
 4E1  C2   H9   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
 4E1  C3   C4   C6   114.70  3.000
 4E1  C6   C4   C5   125.03  3.000
 4E1  C3   C4   C5   120.27  3.000
 4E1  H1   C5   C    119.69  3.000
 4E1  H1   C5   C4   120.26  3.000
 4E1  C    C5   C4   120.05  3.000
 4E1  N    C6   C7   109.80  3.000
 4E1  C7   C6   C4   121.74  3.000
 4E1  N    C6   C4   128.46  3.000
 4E1  C3   N1   C14  120.43  3.000
 4E1  C14  C7   C8   135.52  3.000
 4E1  C8   C7   C6   106.34  3.000
 4E1  C14  C7   C6   118.03  3.000
 4E1  C13  C8   C9   118.96  3.000
 4E1  C9   C8   C7   135.17  3.000
 4E1  C13  C8   C7   105.87  3.000
 4E1  H2   C9   C10  120.42  3.000
 4E1  H2   C9   C8   120.44  3.000
 4E1  C10  C9   C8   119.14  3.000
 4E1  H3   C10  C11  118.71  3.000
 4E1  H3   C10  C9   119.73  3.000
 4E1  C11  C10  C9   121.56  3.000
 4E1  H4   C11  C12  120.39  3.000
 4E1  H4   C11  C10  119.52  3.000
 4E1  C12  C11  C10  120.09  3.000
 4E1  I    C12  C13  120.34  3.000
 4E1  I    C12  C11  120.83  3.000
 4E1  C13  C12  C11  118.83  3.000
 4E1  N    C13  C12  129.81  3.000
 4E1  C12  C13  C8   121.42  3.000
 4E1  N    C13  C8   108.77  3.000
 4E1  C15  C14  C7   122.22  3.000
 4E1  C15  C14  N1   116.18  3.000
 4E1  C7   C14  N1   121.57  3.000
 4E1  O1   C15  O    128.26  3.000
 4E1  O1   C15  C14  116.80  3.000
 4E1  O    C15  C14  114.93  3.000
 4E1  H5   N    C13  125.23  3.000
 4E1  H5   N    C6   125.53  3.000
 4E1  C13  N    C6   109.22  3.000
 4E1  C2   C3   N1   118.30  3.000
 4E1  N1   C3   C4   123.48  3.000
 4E1  C2   C3   C4   118.22  3.000
 4E1  H7   C    C1   119.81  3.000
 4E1  H7   C    C5   120.05  3.000
 4E1  C1   C    C5   120.14  3.000
 4E1  H8   C1   C2   119.92  3.000
 4E1  H8   C1   C    119.51  3.000
 4E1  C2   C1   C    120.57  3.000
 4E1  H9   C2   C1   120.91  3.000
 4E1  H9   C2   C3   118.34  3.000
 4E1  C1   C2   C3   120.75  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
 4E1  CONST_01  C1   C    C5   C4     0.00   0.0  0
 4E1  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 4E1  CONST_03  C14  N1   C3   C4     0.00   0.0  0
 4E1  CONST_04  C13  N    C6   C4   180.00   0.0  0
 4E1  CONST_05  C14  C7   C6   C4     0.00   0.0  0
 4E1  CONST_06  C8   C7   C6   C4   180.00   0.0  0
 4E1  CONST_07  C2   C1   C    C5     0.00   0.0  0
 4E1  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 4E1  CONST_09  N1   C3   C4   C5   180.00   0.0  0
 4E1  CONST_10  N    C6   C4   C5     0.00   0.0  0
 4E1  CONST_11  C7   C6   C4   C5   180.00   0.0  0
 4E1  CONST_12  C    C5   C4   C6   180.00   0.0  0
 4E1  CONST_13  C2   C3   C4   C6   180.00   0.0  0
 4E1  CONST_14  N1   C3   C4   C6     0.00   0.0  0
 4E1  CONST_15  C8   C13  N    C6     0.00   0.0  0
 4E1  CONST_16  C12  C13  N    C6   180.00   0.0  0
 4E1  CONST_17  N1   C14  C7   C6     0.00   0.0  0
 4E1  CONST_18  C13  C8   C7   C6     0.00   0.0  0
 4E1  CONST_19  C9   C8   C7   C6   180.00   0.0  0
 4E1  CONST_20  C1   C2   C3   N1   180.00   0.0  0
 4E1  CONST_21  C8   C7   C14  N1   180.00   0.0  0
 4E1  CONST_22  C3   C4   C6   C7     0.00   0.0  0
 4E1  CONST_23  C13  N    C6   C7     0.00   0.0  0
 4E1  CONST_24  C3   N1   C14  C7     0.00   0.0  0
 4E1  CONST_25  N    C13  C8   C7     0.00   0.0  0
 4E1  CONST_26  C12  C13  C8   C7   180.00   0.0  0
 4E1  CONST_27  C10  C9   C8   C7   180.00   0.0  0
 4E1  CONST_28  N    C6   C7   C8     0.00   0.0  0
 4E1  CONST_29  C11  C12  C13  C8     0.00   0.0  0
 4E1  CONST_30  C11  C10  C9   C8     0.00   0.0  0
 4E1  CONST_31  C14  C7   C8   C9     0.00   0.0  0
 4E1  CONST_32  N    C13  C8   C9   180.00   0.0  0
 4E1  CONST_33  C12  C13  C8   C9     0.00   0.0  0
 4E1  CONST_34  C12  C11  C10  C9     0.00   0.0  0
 4E1  CONST_35  C13  C8   C9   C10    0.00   0.0  0
 4E1  CONST_36  C13  C12  C11  C10    0.00   0.0  0
 4E1  CONST_37  N    C13  C12  C11  180.00   0.0  0
 4E1  CONST_38  C14  C7   C8   C13  180.00   0.0  0
 4E1  CONST_39  C2   C3   N1   C14  180.00   0.0  0
 4E1  CONST_40  N    C6   C7   C14  180.00   0.0  0
 4E1  CONST_41  C3   C4   C6   N    180.00   0.0  0
 4E1  CONST_42  C    C1   C2   C3     0.00   0.0  0
 4E1  CONST_43  C    C5   C4   C3     0.00   0.0  0
 4E1  CONST_44  C15  C14  C7   C6   180.00   0.0  0
 4E1  CONST_45  C15  C14  C7   C8     0.00   0.0  0
 4E1  CONST_46  I    C12  C13  C8   180.00   0.0  0
 4E1  CONST_47  I    C12  C11  C10  180.00   0.0  0
 4E1  CONST_48  C3   N1   C14  C15  180.00   0.0  0
 4E1  CONST_49  N    C13  C12  I      0.00   0.0  0
 4E1  CONST_50  H7   C    C5   C4   180.00   0.0  0
 4E1  CONST_51  H9   C2   C3   C4   180.00   0.0  0
 4E1  CONST_52  H5   N    C6   C4     0.00   0.0  0
 4E1  CONST_53  H8   C1   C    C5   180.00   0.0  0
 4E1  CONST_54  H1   C5   C4   C6     0.00   0.0  0
 4E1  CONST_55  H2   C9   C8   C7     0.00   0.0  0
 4E1  CONST_56  H3   C10  C9   C8   180.00   0.0  0
 4E1  CONST_57  H4   C11  C10  C9   180.00   0.0  0
 4E1  Var_01    O    C15  C14  N1   130.39  30.0  2

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
 4E1  plan-1  C4   0.020
 4E1  plan-1  C5   0.020
 4E1  plan-1  C6   0.020
 4E1  plan-1  N1   0.020
 4E1  plan-1  C7   0.020
 4E1  plan-1  C8   0.020
 4E1  plan-1  C9   0.020
 4E1  plan-1  C10  0.020
 4E1  plan-1  C11  0.020
 4E1  plan-1  C12  0.020
 4E1  plan-1  C13  0.020
 4E1  plan-1  C14  0.020
 4E1  plan-1  C15  0.020
 4E1  plan-1  I    0.020
 4E1  plan-1  N    0.020
 4E1  plan-1  C3   0.020
 4E1  plan-1  C    0.020
 4E1  plan-1  C1   0.020
 4E1  plan-1  C2   0.020
 4E1  plan-1  H1   0.020
 4E1  plan-1  H2   0.020
 4E1  plan-1  H3   0.020
 4E1  plan-1  H4   0.020
 4E1  plan-1  H5   0.020
 4E1  plan-1  H7   0.020
 4E1  plan-1  H8   0.020
 4E1  plan-1  H9   0.020
 4E1  plan-2  C14  0.020
 4E1  plan-2  C15  0.020
 4E1  plan-2  O    0.020
 4E1  plan-2  O1   0.020

