# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:27:10 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)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
 4E3  4E3  '10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid'  ligand  29  22  .  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_4E3
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
 4E3  OAA  O   O      0  -0.459  -3.1270   4.0127   0.9414
 4E3  CAM  C   C      0   0.213  -2.2796   4.0744   0.0316
 4E3  OAB  O   OC    -1  -0.722  -2.1388   4.9521  -0.8300
 4E3  CAP  C   CR6    0   0.287  -1.2804   2.9258   0.0073
 4E3  NAK  N   N      0  -0.469  -0.0160   3.2612  -0.0182
 4E3  CAQ  C   CR66   0   0.264   0.9473   2.3037   0.0080
 4E3  CAI  C   CR16   0  -0.322   2.2969   2.7130   0.0090
 4E3  CAG  C   CR16   0  -0.213   3.3181   1.7986   0.0233
 4E3  CAN  C   CR6    0  -0.154   3.0179   0.4249   0.0369
 4E3  CAJ  C   CR16   0  -0.271   1.7225  -0.0221   0.0373
 4E3  CAR  C   CR66   0  -0.164   0.6725   0.9154   0.0259
 4E3  CAU  C   CR56   0   0.554  -0.7014   0.5830   0.0267
 4E3  CAV  C   CR56   0  -0.076  -1.6874   1.5682   0.0501
 4E3  CAS  C   CR56   0  -0.166  -2.9543   0.8762   0.0359
 4E3  CAH  C   CR16   0  -0.231  -4.2949   1.2653   0.0396
 4E3  CAE  C   CR16   0  -0.273  -5.2759   0.2925   0.0002
 4E3  CAF  C   CR16   0  -0.242  -4.9573  -1.0693  -0.0326
 4E3  CAO  C   CR6    0  -0.231  -3.6360  -1.4693  -0.0280
 4E3  BRA  BR  BR     0  -0.115  -3.1707  -3.2937  -0.0694
 4E3  CAT  C   CR56   0   0.521  -2.6395  -0.5002   0.0049
 4E3  NAL  N   NR15   0  -0.796  -1.2785  -0.6456   0.0069
 4E3  I    I   I      0  -0.018   4.5992  -0.9601   0.0583
 4E3  H2   H   HCR6   0   0.274   2.5143   3.7733  -0.0034
 4E3  H3   H   HCR6   0   0.291   4.3446   2.1386   0.0233
 4E3  H4   H   HCR6   0   0.271   1.5041  -1.0820   0.0495
 4E3  H5   H   HCR6   0   0.266  -4.5611   2.3102   0.0822
 4E3  H6   H   HCR6   0   0.253  -6.3186   0.5805   0.0005
 4E3  H7   H   HCR6   0   0.294  -5.7498  -1.8048  -0.0599
 4E3  H8   H   HNR5   0   0.437  -0.7886  -1.5258  -0.0146

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
 4E3  CAG  CAI  aromatic  1.371  0.020  1.371
 4E3  CAG  CAN  aromatic  1.406  0.020  1.406
 4E3  CAI  CAQ  aromatic  1.410  0.020  1.410
 4E3  I    CAN  single    2.102  0.020  2.102
 4E3  CAN  CAJ  aromatic  1.370  0.020  1.370
 4E3  CAQ  NAK  aromatic  1.358  0.020  1.358
 4E3  CAQ  CAR  aromatic  1.415  0.020  1.415
 4E3  NAK  CAP  aromatic  1.308  0.020  1.308
 4E3  OAA  CAM  deloc     1.245  0.020  1.245
 4E3  CAJ  CAR  aromatic  1.408  0.020  1.408
 4E3  CAR  CAU  aromatic  1.414  0.020  1.414
 4E3  CAP  CAM  single    1.523  0.020  1.523
 4E3  CAP  CAV  aromatic  1.418  0.020  1.418
 4E3  CAM  OAB  deloc     1.238  0.020  1.238
 4E3  CAU  CAV  aromatic  1.394  0.020  1.394
 4E3  CAU  NAL  aromatic  1.358  0.020  1.358
 4E3  CAV  CAS  aromatic  1.444  0.020  1.444
 4E3  NAL  CAT  aromatic  1.369  0.020  1.369
 4E3  CAS  CAT  aromatic  1.412  0.020  1.412
 4E3  CAS  CAH  aromatic  1.396  0.020  1.396
 4E3  CAT  CAO  aromatic  1.390  0.020  1.390
 4E3  CAH  CAE  aromatic  1.382  0.020  1.382
 4E3  CAO  BRA  single    1.883  0.020  1.883
 4E3  CAO  CAF  aromatic  1.381  0.020  1.381
 4E3  CAE  CAF  aromatic  1.399  0.020  1.399
 4E3  CAI  H2   single    0.930  0.020  1.080
 4E3  CAG  H3   single    0.930  0.020  1.080
 4E3  CAJ  H4   single    0.930  0.020  1.080
 4E3  CAH  H5   single    0.930  0.020  1.080
 4E3  CAE  H6   single    0.930  0.020  1.080
 4E3  CAF  H7   single    0.930  0.020  1.080
 4E3  NAL  H8   single    0.860  0.020  1.020

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
 4E3  CAP  CAM  OAB  116.68  3.000
 4E3  OAB  CAM  OAA  128.41  3.000
 4E3  CAP  CAM  OAA  114.90  3.000
 4E3  CAV  CAP  NAK  121.56  3.000
 4E3  CAV  CAP  CAM  122.24  3.000
 4E3  NAK  CAP  CAM  116.17  3.000
 4E3  CAQ  NAK  CAP  120.28  3.000
 4E3  CAR  CAQ  CAI  118.06  3.000
 4E3  CAR  CAQ  NAK  123.64  3.000
 4E3  CAI  CAQ  NAK  118.30  3.000
 4E3  H2   CAI  CAG  120.26  3.000
 4E3  H2   CAI  CAQ  118.45  3.000
 4E3  CAG  CAI  CAQ  121.29  3.000
 4E3  H3   CAG  CAN  120.65  3.000
 4E3  H3   CAG  CAI  119.83  3.000
 4E3  CAN  CAG  CAI  119.52  3.000
 4E3  I    CAN  CAJ  119.75  3.000
 4E3  CAJ  CAN  CAG  121.36  3.000
 4E3  I    CAN  CAG  118.89  3.000
 4E3  H4   CAJ  CAR  120.12  3.000
 4E3  H4   CAJ  CAN  120.68  3.000
 4E3  CAR  CAJ  CAN  119.20  3.000
 4E3  CAU  CAR  CAJ  124.64  3.000
 4E3  CAU  CAR  CAQ  114.79  3.000
 4E3  CAJ  CAR  CAQ  120.57  3.000
 4E3  NAL  CAU  CAV  109.82  3.000
 4E3  NAL  CAU  CAR  128.76  3.000
 4E3  CAV  CAU  CAR  121.42  3.000
 4E3  CAS  CAV  CAU  106.37  3.000
 4E3  CAS  CAV  CAP  135.28  3.000
 4E3  CAU  CAV  CAP  118.24  3.000
 4E3  CAT  CAS  CAH  119.06  3.000
 4E3  CAH  CAS  CAV  135.17  3.000
 4E3  CAT  CAS  CAV  105.77  3.000
 4E3  H5   CAH  CAE  120.50  3.000
 4E3  H5   CAH  CAS  120.46  3.000
 4E3  CAE  CAH  CAS  119.04  3.000
 4E3  H6   CAE  CAF  118.60  3.000
 4E3  H6   CAE  CAH  119.79  3.000
 4E3  CAF  CAE  CAH  121.61  3.000
 4E3  H7   CAF  CAO  120.29  3.000
 4E3  H7   CAF  CAE  119.71  3.000
 4E3  CAO  CAF  CAE  120.00  3.000
 4E3  CAT  CAO  BRA  119.91  3.000
 4E3  BRA  CAO  CAF  121.14  3.000
 4E3  CAT  CAO  CAF  118.95  3.000
 4E3  NAL  CAT  CAO  129.69  3.000
 4E3  CAO  CAT  CAS  121.33  3.000
 4E3  NAL  CAT  CAS  108.97  3.000
 4E3  H8   NAL  CAT  125.18  3.000
 4E3  H8   NAL  CAU  125.75  3.000
 4E3  CAT  NAL  CAU  109.07  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
 4E3  CONST_01  CAI  CAQ  NAK  CAP   180.00   0.0  0
 4E3  CONST_02  CAR  CAQ  NAK  CAP     0.00   0.0  0
 4E3  CONST_03  CAR  CAU  CAV  CAP     0.00   0.0  0
 4E3  CONST_04  NAL  CAU  CAV  CAP   180.00   0.0  0
 4E3  CONST_05  CAT  CAS  CAV  CAP   180.00   0.0  0
 4E3  CONST_06  CAH  CAS  CAV  CAP     0.00   0.0  0
 4E3  CONST_07  CAG  CAI  CAQ  NAK   180.00   0.0  0
 4E3  CONST_08  CAJ  CAR  CAQ  NAK   180.00   0.0  0
 4E3  CONST_09  CAU  CAR  CAQ  NAK     0.00   0.0  0
 4E3  CONST_10  CAU  CAV  CAP  NAK     0.00   0.0  0
 4E3  CONST_11  CAS  CAV  CAP  NAK   180.00   0.0  0
 4E3  CONST_12  CAN  CAG  CAI  CAQ     0.00   0.0  0
 4E3  CONST_13  CAV  CAP  NAK  CAQ     0.00   0.0  0
 4E3  CONST_14  CAN  CAJ  CAR  CAQ     0.00   0.0  0
 4E3  CONST_15  CAV  CAU  CAR  CAQ     0.00   0.0  0
 4E3  CONST_16  NAL  CAU  CAR  CAQ   180.00   0.0  0
 4E3  CONST_17  CAJ  CAN  CAG  CAI     0.00   0.0  0
 4E3  CONST_18  CAJ  CAR  CAQ  CAI     0.00   0.0  0
 4E3  CONST_19  CAU  CAR  CAQ  CAI   180.00   0.0  0
 4E3  CONST_20  CAR  CAQ  CAI  CAG     0.00   0.0  0
 4E3  CONST_21  CAR  CAJ  CAN  CAG     0.00   0.0  0
 4E3  CONST_22  CAU  CAR  CAJ  CAN   180.00   0.0  0
 4E3  CONST_23  CAV  CAU  CAR  CAJ   180.00   0.0  0
 4E3  CONST_24  NAL  CAU  CAR  CAJ     0.00   0.0  0
 4E3  CONST_25  CAS  CAV  CAU  CAR   180.00   0.0  0
 4E3  CONST_26  CAT  NAL  CAU  CAR   180.00   0.0  0
 4E3  CONST_27  CAT  CAS  CAV  CAU     0.00   0.0  0
 4E3  CONST_28  CAH  CAS  CAV  CAU   180.00   0.0  0
 4E3  CONST_29  CAS  CAT  NAL  CAU     0.00   0.0  0
 4E3  CONST_30  CAO  CAT  NAL  CAU   180.00   0.0  0
 4E3  CONST_31  CAT  NAL  CAU  CAV     0.00   0.0  0
 4E3  CONST_32  NAL  CAT  CAS  CAV     0.00   0.0  0
 4E3  CONST_33  CAO  CAT  CAS  CAV   180.00   0.0  0
 4E3  CONST_34  CAE  CAH  CAS  CAV   180.00   0.0  0
 4E3  CONST_35  NAL  CAU  CAV  CAS     0.00   0.0  0
 4E3  CONST_36  CAF  CAO  CAT  CAS     0.00   0.0  0
 4E3  CONST_37  CAF  CAE  CAH  CAS     0.00   0.0  0
 4E3  CONST_38  NAL  CAT  CAS  CAH   180.00   0.0  0
 4E3  CONST_39  CAO  CAT  CAS  CAH     0.00   0.0  0
 4E3  CONST_40  CAO  CAF  CAE  CAH     0.00   0.0  0
 4E3  CONST_41  CAT  CAS  CAH  CAE     0.00   0.0  0
 4E3  CONST_42  CAT  CAO  CAF  CAE     0.00   0.0  0
 4E3  CONST_43  NAL  CAT  CAO  CAF   180.00   0.0  0
 4E3  CONST_44  CAQ  NAK  CAP  CAM   180.00   0.0  0
 4E3  CONST_45  CAU  CAV  CAP  CAM   180.00   0.0  0
 4E3  CONST_46  CAS  CAV  CAP  CAM     0.00   0.0  0
 4E3  CONST_47  I    CAN  CAG  CAI   180.00   0.0  0
 4E3  CONST_48  I    CAN  CAJ  CAR   180.00   0.0  0
 4E3  CONST_49  BRA  CAO  CAT  CAS   180.00   0.0  0
 4E3  CONST_50  BRA  CAO  CAF  CAE   180.00   0.0  0
 4E3  CONST_51  NAL  CAT  CAO  BRA     0.00   0.0  0
 4E3  CONST_52  H2   CAI  CAQ  NAK     0.00   0.0  0
 4E3  CONST_53  H3   CAG  CAI  CAQ   180.00   0.0  0
 4E3  CONST_54  H4   CAJ  CAR  CAQ   180.00   0.0  0
 4E3  CONST_55  H8   NAL  CAU  CAR     0.00   0.0  0
 4E3  CONST_56  H5   CAH  CAS  CAV     0.00   0.0  0
 4E3  CONST_57  H6   CAE  CAH  CAS   180.00   0.0  0
 4E3  CONST_58  H7   CAF  CAE  CAH   180.00   0.0  0
 4E3  Var_01    NAK  CAP  CAM  OAA  -127.81  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
 4E3  plan-1  CAM  0.020
 4E3  plan-1  CAP  0.020
 4E3  plan-1  NAK  0.020
 4E3  plan-1  CAQ  0.020
 4E3  plan-1  CAI  0.020
 4E3  plan-1  CAG  0.020
 4E3  plan-1  CAN  0.020
 4E3  plan-1  CAJ  0.020
 4E3  plan-1  CAR  0.020
 4E3  plan-1  CAU  0.020
 4E3  plan-1  CAV  0.020
 4E3  plan-1  CAS  0.020
 4E3  plan-1  CAH  0.020
 4E3  plan-1  CAE  0.020
 4E3  plan-1  CAF  0.020
 4E3  plan-1  CAO  0.020
 4E3  plan-1  BRA  0.020
 4E3  plan-1  CAT  0.020
 4E3  plan-1  NAL  0.020
 4E3  plan-1  I    0.020
 4E3  plan-1  H2   0.020
 4E3  plan-1  H3   0.020
 4E3  plan-1  H4   0.020
 4E3  plan-1  H5   0.020
 4E3  plan-1  H6   0.020
 4E3  plan-1  H7   0.020
 4E3  plan-1  H8   0.020
 4E3  plan-2  OAA  0.020
 4E3  plan-2  CAM  0.020
 4E3  plan-2  OAB  0.020
 4E3  plan-2  CAP  0.020

