# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 11:50:31 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 10-chloro-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(Cl)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
 4E2  4E2  '10-chloro-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_4E2
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
 4E2  OAA  O   O      0  -0.587  -4.0102   3.0218   0.9388
 4E2  CAM  C   C      0   0.363  -3.1749   3.2409   0.0426
 4E2  OAB  O   OC    -1  -0.580  -3.1658   4.1528  -0.7966
 4E2  CAP  C   CR6    0  -0.014  -2.0038   2.2674   0.0035
 4E2  NAK  N   N      0  -0.480  -0.8108   2.8033  -0.0304
 4E2  CAQ  C   CR66   0   0.163   0.2947   2.0148  -0.0147
 4E2  CAI  C   CR16   0  -0.287   1.5603   2.6372  -0.0202
 4E2  CAG  C   CR16   0  -0.232   2.7164   1.9006  -0.0146
 4E2  CAN  C   CR6    0  -0.233   2.6436   0.4965  -0.0032
 4E2  IAD  I   I      0   0.063   4.4285  -0.6139   0.0052
 4E2  CAJ  C   CR16   0  -0.285   1.4377  -0.1545   0.0033
 4E2  CAR  C   CR66   0   0.062   0.2497   0.6006   0.0001
 4E2  CAU  C   CR56   0   0.427  -1.0520   0.0491   0.0075
 4E2  CAV  C   CR56   0   0.026  -2.1856   0.8612   0.0416
 4E2  CAS  C   CR56   0   0.046  -3.3236  -0.0277   0.0317
 4E2  CAH  C   CR16   0  -0.374  -4.7112   0.1326   0.0440
 4E2  CAE  C   CR16   0  -0.268  -5.5152  -0.9912   0.0080
 4E2  CAF  C   CR16   0  -0.258  -4.9741  -2.2813  -0.0307
 4E2  CAO  C   CR6    0  -0.143  -3.6059  -2.4533  -0.0360
 4E2  CLA  CL  CL     0  -0.121  -2.8898  -4.0274  -0.0807
 4E2  CAT  C   CR56   0   0.449  -2.7871  -1.3317  -0.0069
 4E2  NAL  N   NR15   0  -0.781  -1.4212  -1.2567  -0.0135
 4E2  H2   H   HCR6   0   0.270   1.6055   3.7185  -0.0297
 4E2  H3   H   HCR6   0   0.281   3.6735   2.4038  -0.0187
 4E2  H4   H   HCR6   0   0.274   1.3907  -1.2356   0.0146
 4E2  H5   H   HCR6   0   0.259  -5.1469   1.1189   0.0906
 4E2  H6   H   HCR6   0   0.262  -6.5912  -0.8804   0.0154
 4E2  H7   H   HCR6   0   0.279  -5.6267  -3.1432  -0.0556
 4E2  H8   H   HNR5   0   0.417  -0.7988  -2.0479  -0.0537

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
 4E2  CAG  CAI  aromatic  1.371  0.020  1.371
 4E2  CAG  CAN  aromatic  1.406  0.020  1.406
 4E2  CAI  CAQ  aromatic  1.410  0.020  1.410
 4E2  IAD  CAN  single    2.102  0.020  2.102
 4E2  CAN  CAJ  aromatic  1.370  0.020  1.370
 4E2  CAQ  NAK  aromatic  1.358  0.020  1.358
 4E2  CAQ  CAR  aromatic  1.415  0.020  1.415
 4E2  NAK  CAP  aromatic  1.308  0.020  1.308
 4E2  OAA  CAM  deloc     1.245  0.020  1.245
 4E2  CAJ  CAR  aromatic  1.408  0.020  1.408
 4E2  CAR  CAU  aromatic  1.414  0.020  1.414
 4E2  CAP  CAM  single    1.523  0.020  1.523
 4E2  CAP  CAV  aromatic  1.418  0.020  1.418
 4E2  CAM  OAB  deloc     1.239  0.020  1.239
 4E2  CAU  CAV  aromatic  1.395  0.020  1.395
 4E2  CAU  NAL  aromatic  1.357  0.020  1.357
 4E2  CAV  CAS  aromatic  1.444  0.020  1.444
 4E2  NAL  CAT  aromatic  1.368  0.020  1.368
 4E2  CAS  CAT  aromatic  1.411  0.020  1.411
 4E2  CAS  CAH  aromatic  1.397  0.020  1.397
 4E2  CAT  CAO  aromatic  1.389  0.020  1.389
 4E2  CAH  CAE  aromatic  1.382  0.020  1.382
 4E2  CAO  CLA  single    1.730  0.020  1.730
 4E2  CAO  CAF  aromatic  1.379  0.020  1.379
 4E2  CAE  CAF  aromatic  1.400  0.020  1.400
 4E2  CAI  H2   single    0.930  0.020  1.080
 4E2  CAG  H3   single    0.930  0.020  1.080
 4E2  CAJ  H4   single    0.930  0.020  1.080
 4E2  CAH  H5   single    0.930  0.020  1.080
 4E2  CAE  H6   single    0.930  0.020  1.080
 4E2  CAF  H7   single    0.930  0.020  1.080
 4E2  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
 4E2  CAP  CAM  OAB  116.56  3.000
 4E2  OAB  CAM  OAA  128.47  3.000
 4E2  CAP  CAM  OAA  114.96  3.000
 4E2  CAV  CAP  NAK  121.58  3.000
 4E2  CAV  CAP  CAM  122.30  3.000
 4E2  NAK  CAP  CAM  116.10  3.000
 4E2  CAQ  NAK  CAP  120.28  3.000
 4E2  CAR  CAQ  CAI  118.01  3.000
 4E2  CAR  CAQ  NAK  123.68  3.000
 4E2  CAI  CAQ  NAK  118.31  3.000
 4E2  H2   CAI  CAG  120.11  3.000
 4E2  H2   CAI  CAQ  118.58  3.000
 4E2  CAG  CAI  CAQ  121.31  3.000
 4E2  H3   CAG  CAN  120.70  3.000
 4E2  H3   CAG  CAI  119.76  3.000
 4E2  CAN  CAG  CAI  119.54  3.000
 4E2  CAJ  CAN  IAD  119.75  3.000
 4E2  CAJ  CAN  CAG  121.32  3.000
 4E2  IAD  CAN  CAG  118.92  3.000
 4E2  H4   CAJ  CAR  119.95  3.000
 4E2  H4   CAJ  CAN  120.84  3.000
 4E2  CAR  CAJ  CAN  119.20  3.000
 4E2  CAU  CAR  CAJ  124.60  3.000
 4E2  CAU  CAR  CAQ  114.79  3.000
 4E2  CAJ  CAR  CAQ  120.61  3.000
 4E2  NAL  CAU  CAV  109.84  3.000
 4E2  NAL  CAU  CAR  128.74  3.000
 4E2  CAV  CAU  CAR  121.42  3.000
 4E2  CAS  CAV  CAU  106.37  3.000
 4E2  CAS  CAV  CAP  135.32  3.000
 4E2  CAU  CAV  CAP  118.19  3.000
 4E2  CAT  CAS  CAH  118.96  3.000
 4E2  CAH  CAS  CAV  135.41  3.000
 4E2  CAT  CAS  CAV  105.64  3.000
 4E2  H5   CAH  CAE  120.61  3.000
 4E2  H5   CAH  CAS  120.42  3.000
 4E2  CAE  CAH  CAS  118.96  3.000
 4E2  H6   CAE  CAF  118.63  3.000
 4E2  H6   CAE  CAH  119.68  3.000
 4E2  CAF  CAE  CAH  121.69  3.000
 4E2  H7   CAF  CAO  119.95  3.000
 4E2  H7   CAF  CAE  120.13  3.000
 4E2  CAO  CAF  CAE  119.91  3.000
 4E2  CAT  CAO  CLA  119.43  3.000
 4E2  CLA  CAO  CAF  121.62  3.000
 4E2  CAT  CAO  CAF  118.95  3.000
 4E2  NAL  CAT  CAO  129.25  3.000
 4E2  CAO  CAT  CAS  121.53  3.000
 4E2  NAL  CAT  CAS  109.22  3.000
 4E2  H8   NAL  CAT  125.03  3.000
 4E2  H8   NAL  CAU  126.03  3.000
 4E2  CAT  NAL  CAU  108.92  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
 4E2  CONST_01  CAI  CAQ  NAK  CAP   180.00   0.0  0
 4E2  CONST_02  CAR  CAQ  NAK  CAP     0.00   0.0  0
 4E2  CONST_03  CAR  CAU  CAV  CAP     0.00   0.0  0
 4E2  CONST_04  NAL  CAU  CAV  CAP   180.00   0.0  0
 4E2  CONST_05  CAT  CAS  CAV  CAP   180.00   0.0  0
 4E2  CONST_06  CAH  CAS  CAV  CAP     0.00   0.0  0
 4E2  CONST_07  CAG  CAI  CAQ  NAK   180.00   0.0  0
 4E2  CONST_08  CAJ  CAR  CAQ  NAK   180.00   0.0  0
 4E2  CONST_09  CAU  CAR  CAQ  NAK     0.00   0.0  0
 4E2  CONST_10  CAU  CAV  CAP  NAK     0.00   0.0  0
 4E2  CONST_11  CAS  CAV  CAP  NAK   180.00   0.0  0
 4E2  CONST_12  CAN  CAG  CAI  CAQ     0.00   0.0  0
 4E2  CONST_13  CAV  CAP  NAK  CAQ     0.00   0.0  0
 4E2  CONST_14  CAN  CAJ  CAR  CAQ     0.00   0.0  0
 4E2  CONST_15  CAV  CAU  CAR  CAQ     0.00   0.0  0
 4E2  CONST_16  NAL  CAU  CAR  CAQ   180.00   0.0  0
 4E2  CONST_17  CAJ  CAN  CAG  CAI     0.00   0.0  0
 4E2  CONST_18  CAJ  CAR  CAQ  CAI     0.00   0.0  0
 4E2  CONST_19  CAU  CAR  CAQ  CAI   180.00   0.0  0
 4E2  CONST_20  CAR  CAQ  CAI  CAG     0.00   0.0  0
 4E2  CONST_21  CAR  CAJ  CAN  CAG     0.00   0.0  0
 4E2  CONST_22  CAU  CAR  CAJ  CAN   180.00   0.0  0
 4E2  CONST_23  CAV  CAU  CAR  CAJ   180.00   0.0  0
 4E2  CONST_24  NAL  CAU  CAR  CAJ     0.00   0.0  0
 4E2  CONST_25  CAS  CAV  CAU  CAR   180.00   0.0  0
 4E2  CONST_26  CAT  NAL  CAU  CAR   180.00   0.0  0
 4E2  CONST_27  CAT  CAS  CAV  CAU     0.00   0.0  0
 4E2  CONST_28  CAH  CAS  CAV  CAU   180.00   0.0  0
 4E2  CONST_29  CAS  CAT  NAL  CAU     0.00   0.0  0
 4E2  CONST_30  CAO  CAT  NAL  CAU   180.00   0.0  0
 4E2  CONST_31  CAT  NAL  CAU  CAV     0.00   0.0  0
 4E2  CONST_32  NAL  CAT  CAS  CAV     0.00   0.0  0
 4E2  CONST_33  CAO  CAT  CAS  CAV   180.00   0.0  0
 4E2  CONST_34  CAE  CAH  CAS  CAV   180.00   0.0  0
 4E2  CONST_35  NAL  CAU  CAV  CAS     0.00   0.0  0
 4E2  CONST_36  CAF  CAO  CAT  CAS     0.00   0.0  0
 4E2  CONST_37  CAF  CAE  CAH  CAS     0.00   0.0  0
 4E2  CONST_38  NAL  CAT  CAS  CAH   180.00   0.0  0
 4E2  CONST_39  CAO  CAT  CAS  CAH     0.00   0.0  0
 4E2  CONST_40  CAO  CAF  CAE  CAH     0.00   0.0  0
 4E2  CONST_41  CAT  CAS  CAH  CAE     0.00   0.0  0
 4E2  CONST_42  CAT  CAO  CAF  CAE     0.00   0.0  0
 4E2  CONST_43  NAL  CAT  CAO  CAF   180.00   0.0  0
 4E2  CONST_44  CAQ  NAK  CAP  CAM   180.00   0.0  0
 4E2  CONST_45  CAU  CAV  CAP  CAM   180.00   0.0  0
 4E2  CONST_46  CAS  CAV  CAP  CAM     0.00   0.0  0
 4E2  CONST_47  IAD  CAN  CAG  CAI   180.00   0.0  0
 4E2  CONST_48  CAR  CAJ  CAN  IAD   180.00   0.0  0
 4E2  CONST_49  CLA  CAO  CAT  CAS   180.00   0.0  0
 4E2  CONST_50  CLA  CAO  CAF  CAE   180.00   0.0  0
 4E2  CONST_51  NAL  CAT  CAO  CLA     0.00   0.0  0
 4E2  CONST_52  H2   CAI  CAQ  NAK     0.00   0.0  0
 4E2  CONST_53  H3   CAG  CAI  CAQ   180.00   0.0  0
 4E2  CONST_54  H4   CAJ  CAR  CAQ   180.00   0.0  0
 4E2  CONST_55  H8   NAL  CAU  CAR     0.00   0.0  0
 4E2  CONST_56  H5   CAH  CAS  CAV     0.00   0.0  0
 4E2  CONST_57  H6   CAE  CAH  CAS   180.00   0.0  0
 4E2  CONST_58  H7   CAF  CAE  CAH   180.00   0.0  0
 4E2  Var_01    NAK  CAP  CAM  OAA  -129.44  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
 4E2  plan-1  CAM  0.020
 4E2  plan-1  CAP  0.020
 4E2  plan-1  NAK  0.020
 4E2  plan-1  CAQ  0.020
 4E2  plan-1  CAI  0.020
 4E2  plan-1  CAG  0.020
 4E2  plan-1  CAN  0.020
 4E2  plan-1  IAD  0.020
 4E2  plan-1  CAJ  0.020
 4E2  plan-1  CAR  0.020
 4E2  plan-1  CAU  0.020
 4E2  plan-1  CAV  0.020
 4E2  plan-1  CAS  0.020
 4E2  plan-1  CAH  0.020
 4E2  plan-1  CAE  0.020
 4E2  plan-1  CAF  0.020
 4E2  plan-1  CAO  0.020
 4E2  plan-1  CLA  0.020
 4E2  plan-1  CAT  0.020
 4E2  plan-1  NAL  0.020
 4E2  plan-1  H2   0.020
 4E2  plan-1  H3   0.020
 4E2  plan-1  H4   0.020
 4E2  plan-1  H5   0.020
 4E2  plan-1  H6   0.020
 4E2  plan-1  H7   0.020
 4E2  plan-1  H8   0.020
 4E2  plan-2  OAA  0.020
 4E2  plan-2  CAM  0.020
 4E2  plan-2  OAB  0.020
 4E2  plan-2  CAP  0.020

