# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:17:04 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  30  21  .  2022-07-23  2022-11-17
;
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   0.069   2.2901   1.5470   0.0170
 4E1  C5   C  CR16  0  -0.314   2.0806   2.9389   0.0561
 4E1  C6   C  CR56  0   0.434   1.2665   0.5750   0.0451
 4E1  N1   N  N     0  -0.455   3.8756  -0.2971  -0.1093
 4E1  C7   C  CR56  0   0.077   1.5394  -0.7965   0.0192
 4E1  C8   C  CR56  0   0.049   0.2575  -1.4663   0.0208
 4E1  C9   C  CR16  0  -0.388  -0.1766  -2.7924  -0.0333
 4E1  C10  C  CR16  0  -0.251  -1.5323  -3.0591  -0.0374
 4E1  C11  C  CR16  0  -0.259  -2.4814  -2.0335   0.0168
 4E1  C12  C  CR6   0  -0.322  -2.0735  -0.7153   0.0672
 4E1  C13  C  CR56  0   0.436  -0.7111  -0.4366   0.0633
 4E1  C14  C  CR6   0  -0.018   2.9042  -1.1660  -0.0563
 4E1  C15  C  C     0   0.488   3.3358  -2.5974  -0.0040
 4E1  I    I  I     0   0.077  -3.4739   0.8429   0.1406
 4E1  N    N  NR15  0  -0.783  -0.0726   0.7729   0.0850
 4E1  O    O  O     0  -0.425   2.7315  -3.4468   0.6014
 4E1  O1   O  OH1   0  -0.573   4.4564  -2.8127  -0.6639
 4E1  C3   C  CR66  0   0.153   3.6053   1.0313  -0.0691
 4E1  C    C  CR16  0  -0.249   3.1522   3.7924   0.0108
 4E1  C1   C  CR16  0  -0.257   4.4634   3.2871  -0.0755
 4E1  C2   C  CR16  0  -0.284   4.6875   1.9360  -0.1140
 4E1  H1   H  HCR6  0   0.260   1.0771   3.3400   0.1233
 4E1  H2   H  HCR6  0   0.266   0.5276  -3.6077  -0.0725
 4E1  H3   H  HCR6  0   0.267  -1.8754  -4.0840  -0.0807
 4E1  H4   H  HCR6  0   0.281  -3.5341  -2.2814   0.0164
 4E1  H5   H  HNR5  0   0.424  -0.5298   1.6714   0.0922
 4E1  H6   H  HOH1  0   0.491   4.7162  -3.7424  -0.5747
 4E1  H7   H  HCR6  0   0.271   2.9916   4.8615   0.0410
 4E1  H8   H  HCR6  0   0.269   5.2976   3.9748  -0.1103
 4E1  H9   H  HCR6  0   0.268   5.6915   1.5369  -0.1797

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  1.408  0.020  1.408
 4E1  C1   C2   aromatic  1.370  0.020  1.370
 4E1  C    C5   aromatic  1.371  0.020  1.371
 4E1  C2   C3   aromatic  1.411  0.020  1.411
 4E1  C5   C4   aromatic  1.408  0.020  1.408
 4E1  C3   C4   aromatic  1.415  0.020  1.415
 4E1  C3   N1   aromatic  1.356  0.020  1.356
 4E1  C4   C6   aromatic  1.412  0.020  1.412
 4E1  N1   C14  aromatic  1.304  0.020  1.304
 4E1  C6   N    aromatic  1.354  0.020  1.354
 4E1  C6   C7   aromatic  1.399  0.020  1.399
 4E1  N    C13  aromatic  1.368  0.020  1.368
 4E1  C14  C7   aromatic  1.416  0.020  1.416
 4E1  C14  C15  single    1.496  0.020  1.496
 4E1  O    C15  double    1.205  0.020  1.205
 4E1  C7   C8   aromatic  1.446  0.020  1.446
 4E1  C15  O1   single    1.318  0.020  1.318
 4E1  C13  C8   aromatic  1.414  0.020  1.414
 4E1  C13  C12  aromatic  1.391  0.020  1.391
 4E1  C8   C9   aromatic  1.396  0.020  1.396
 4E1  I    C12  single    2.096  0.020  2.096
 4E1  C12  C11  aromatic  1.381  0.020  1.381
 4E1  C9   C10  aromatic  1.382  0.020  1.382
 4E1  C11  C10  aromatic  1.398  0.020  1.398
 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  O1   H6   single    0.850  0.020  0.980
 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   115.09  3.000
 4E1  C6   C4   C5   124.90  3.000
 4E1  C3   C4   C5   120.01  3.000
 4E1  H1   C5   C    119.73  3.000
 4E1  H1   C5   C4   120.38  3.000
 4E1  C    C5   C4   119.88  3.000
 4E1  N    C6   C7   109.68  3.000
 4E1  C7   C6   C4   122.23  3.000
 4E1  N    C6   C4   128.09  3.000
 4E1  C3   N1   C14  120.19  3.000
 4E1  C14  C7   C8   137.18  3.000
 4E1  C8   C7   C6   106.33  3.000
 4E1  C14  C7   C6   116.42  3.000
 4E1  C13  C8   C9   118.66  3.000
 4E1  C9   C8   C7   135.67  3.000
 4E1  C13  C8   C7   105.66  3.000
 4E1  H2   C9   C10  119.66  3.000
 4E1  H2   C9   C8   121.10  3.000
 4E1  C10  C9   C8   119.24  3.000
 4E1  H3   C10  C11  118.76  3.000
 4E1  H3   C10  C9   119.62  3.000
 4E1  C11  C10  C9   121.62  3.000
 4E1  H4   C11  C12  120.42  3.000
 4E1  H4   C11  C10  119.50  3.000
 4E1  C12  C11  C10  120.07  3.000
 4E1  I    C12  C13  120.37  3.000
 4E1  I    C12  C11  120.90  3.000
 4E1  C13  C12  C11  118.73  3.000
 4E1  N    C13  C12  129.38  3.000
 4E1  C12  C13  C8   121.68  3.000
 4E1  N    C13  C8   108.94  3.000
 4E1  C15  C14  C7   121.73  3.000
 4E1  C15  C14  N1   115.08  3.000
 4E1  C7   C14  N1   123.10  3.000
 4E1  O1   C15  O    124.23  3.000
 4E1  O1   C15  C14  112.58  3.000
 4E1  O    C15  C14  123.17  3.000
 4E1  H5   N    C13  125.20  3.000
 4E1  H5   N    C6   125.38  3.000
 4E1  C13  N    C6   109.38  3.000
 4E1  H6   O1   C15  109.77  3.000
 4E1  C2   C3   N1   118.30  3.000
 4E1  N1   C3   C4   122.95  3.000
 4E1  C2   C3   C4   118.75  3.000
 4E1  H7   C    C1   119.66  3.000
 4E1  H7   C    C5   119.90  3.000
 4E1  C1   C    C5   120.44  3.000
 4E1  H8   C1   C2   119.99  3.000
 4E1  H8   C1   C    119.48  3.000
 4E1  C2   C1   C    120.53  3.000
 4E1  H9   C2   C1   121.13  3.000
 4E1  H9   C2   C3   118.48  3.000
 4E1  C1   C2   C3   120.39  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  CONST_58  H6   O1   C15  C14  180.00   0.0  0
 4E1  Var_01    O    C15  C14  N1   146.36  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
 4E1  plan-2  H6   0.020

