# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:21:19 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Cl)c2cc(CNCCCNC3=Nc4ccccc4C(=O)N3)[nH]c2c1
#
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
 8W2  8W2  2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one  ligand  47  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8W2
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
 8W2  CAJ  C   CR15  0  -0.451  -4.4038  -1.7361   0.4508
 8W2  CBA  C   CR56  0   0.199  -5.4661  -0.8227   0.1921
 8W2  CAU  C   CR6   0  -0.192  -6.8243  -0.9427  -0.0970
 8W2  CL1  CL  CL    0  -0.128  -7.5302  -2.5201  -0.1790
 8W2  CAH  C   CR16  0  -0.202  -7.6044   0.1727  -0.3158
 8W2  CAT  C   CR6   0  -0.081  -7.0122   1.4403  -0.2439
 8W2  CL2  CL  CL    0  -0.129  -8.0174   2.8272  -0.5241
 8W2  CAI  C   CR16  0  -0.264  -5.6761   1.6291   0.0395
 8W2  CAZ  C   CR56  0   0.337  -4.9205   0.4803   0.2564
 8W2  NAR  N   NR15  0  -0.714  -3.5992   0.3428   0.5493
 8W2  CAV  C   CR5   0   0.341  -3.2830  -0.9826   0.6641
 8W2  CAN  C   CH2   0  -0.333  -1.8945  -1.3979   1.0106
 8W2  NAP  N   NH1   0  -0.610  -0.9267  -0.5739   0.3136
 8W2  CAL  C   CH2   0  -0.252   0.4402  -0.8370   0.7223
 8W2  CAK  C   CH2   0  -0.496   1.4050   0.0829  -0.0079
 8W2  CAM  C   CH2   0  -0.237   2.8437  -0.1827   0.4030
 8W2  NAQ  N   NH1   0  -0.684   3.7328   0.7332  -0.2799
 8W2  CAW  C   CR6   0   0.736   5.0656   0.6304  -0.1995
 8W2  NAS  N   N     0  -0.532   5.6204  -0.3679   0.4172
 8W2  CAY  C   CR66  0   0.275   6.9848  -0.4203   0.4374
 8W2  CAF  C   CR16  0  -0.329   7.6124  -1.4939   1.0937
 8W2  CAD  C   CR16  0  -0.237   8.9858  -1.5797   1.1391
 8W2  CAE  C   CR16  0  -0.275   9.7900  -0.6043   0.5362
 8W2  CAG  C   CR16  0  -0.276   9.1950   0.4546  -0.1122
 8W2  CBB  C   CR66  0  -0.136   7.8010   0.5532  -0.1665
 8W2  CAX  C   CR6   0   0.541   7.1627   1.6690  -0.8497
 8W2  OAA  O   O     0  -0.460   7.7411   2.5812  -1.4150
 8W2  NAO  N   NR16  0  -0.735   5.7881   1.6225  -0.8129
 8W2  H1   H   HCR5  0   0.255  -4.4579  -2.8126   0.4742
 8W2  H2   H   HCR6  0   0.291  -8.6575   0.0741  -0.5381
 8W2  H3   H   HCR6  0   0.286  -5.2408   2.6175   0.0939
 8W2  H4   H   HNR5  0   0.409  -2.9238   1.0876   0.6165
 8W2  H5   H   HCH2  0   0.255  -1.7409  -1.2610   2.0867
 8W2  H6   H   HCH2  0   0.232  -1.7895  -2.4747   0.8204
 8W2  H7   H   HNH1  0   0.349  -1.0105  -0.7424  -0.6827
 8W2  H9   H   HCH2  0   0.228   0.5148  -0.6610   1.7996
 8W2  H10  H   HCH2  0   0.201   0.7346  -1.8852   0.5584
 8W2  H11  H   HCH2  0   0.239   1.3043  -0.0585  -1.0884
 8W2  H12  H   HCH2  0   0.238   1.1396   1.1219   0.2082
 8W2  H13  H   HCH2  0   0.232   2.9497  -0.0819   1.4883
 8W2  H14  H   HCH2  0   0.240   3.1232  -1.2068   0.1506
 8W2  H15  H   HNH1  0   0.407   3.3353   1.5827  -0.6472
 8W2  H16  H   HCR6  0   0.256   6.9946  -2.2502   1.5608
 8W2  H17  H   HCR6  0   0.263   9.4496  -2.4150   1.6479
 8W2  H18  H   HCR6  0   0.258  10.8677  -0.6844   0.5804
 8W2  H19  H   HCR6  0   0.263   9.7999   1.2180  -0.5844
 8W2  H20  H   HNR6  0   0.423   5.2990   2.3769  -1.2776

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
 8W2  CL1  CAU  single    1.730  0.020  1.730
 8W2  CAJ  CBA  aromatic  1.425  0.020  1.425
 8W2  CAJ  CAV  aromatic  1.367  0.020  1.367
 8W2  CAU  CBA  aromatic  1.394  0.020  1.394
 8W2  CAU  CAH  aromatic  1.379  0.020  1.379
 8W2  CBA  CAZ  aromatic  1.414  0.020  1.414
 8W2  CAH  CAT  aromatic  1.401  0.020  1.401
 8W2  CAV  NAR  aromatic  1.367  0.020  1.367
 8W2  CAV  CAN  single    1.490  0.020  1.490
 8W2  CAT  CL2  single    1.736  0.020  1.736
 8W2  CAT  CAI  aromatic  1.379  0.020  1.379
 8W2  CAZ  NAR  aromatic  1.360  0.020  1.360
 8W2  CAZ  CAI  aromatic  1.392  0.020  1.392
 8W2  CAN  NAP  single    1.450  0.020  1.450
 8W2  NAP  CAL  single    1.451  0.020  1.451
 8W2  CAL  CAK  single    1.520  0.020  1.520
 8W2  CAK  CAM  single    1.520  0.020  1.520
 8W2  CAM  NAQ  single    1.448  0.020  1.448
 8W2  NAQ  CAW  single    1.339  0.020  1.339
 8W2  CAW  NAS  double    1.298  0.020  1.298
 8W2  CAW  NAO  single    1.372  0.020  1.372
 8W2  NAS  CAY  single    1.366  0.020  1.366
 8W2  NAO  CAX  single    1.376  0.020  1.376
 8W2  CAY  CAF  aromatic  1.406  0.020  1.406
 8W2  CAY  CBB  aromatic  1.407  0.020  1.407
 8W2  CAX  CBB  single    1.456  0.020  1.456
 8W2  CAX  OAA  double    1.219  0.020  1.219
 8W2  CAF  CAD  aromatic  1.377  0.020  1.377
 8W2  CBB  CAG  aromatic  1.398  0.020  1.398
 8W2  CAD  CAE  aromatic  1.401  0.020  1.401
 8W2  CAG  CAE  aromatic  1.377  0.020  1.377
 8W2  CAJ  H1   single    0.930  0.020  1.080
 8W2  CAH  H2   single    0.930  0.020  1.080
 8W2  CAI  H3   single    0.930  0.020  1.080
 8W2  NAR  H4   single    0.860  0.020  1.020
 8W2  CAN  H5   single    0.970  0.020  1.090
 8W2  CAN  H6   single    0.970  0.020  1.090
 8W2  NAP  H7   single    0.890  0.020  1.040
 8W2  CAL  H9   single    0.970  0.020  1.090
 8W2  CAL  H10  single    0.970  0.020  1.090
 8W2  CAK  H11  single    0.970  0.020  1.090
 8W2  CAK  H12  single    0.970  0.020  1.090
 8W2  CAM  H13  single    0.970  0.020  1.090
 8W2  CAM  H14  single    0.970  0.020  1.090
 8W2  NAQ  H15  single    0.860  0.020  1.020
 8W2  CAF  H16  single    0.930  0.020  1.080
 8W2  CAD  H17  single    0.930  0.020  1.080
 8W2  CAE  H18  single    0.930  0.020  1.080
 8W2  CAG  H19  single    0.930  0.020  1.080
 8W2  NAO  H20  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
 8W2  H1   CAJ  CAV  126.02  3.000
 8W2  H1   CAJ  CBA  127.34  3.000
 8W2  CAV  CAJ  CBA  106.63  3.000
 8W2  CAZ  CBA  CAU  117.69  3.000
 8W2  CAZ  CBA  CAJ  107.15  3.000
 8W2  CAU  CBA  CAJ  135.16  3.000
 8W2  CAH  CAU  CL1  119.95  3.000
 8W2  CAH  CAU  CBA  120.98  3.000
 8W2  CL1  CAU  CBA  119.07  3.000
 8W2  H2   CAH  CAT  120.33  3.000
 8W2  H2   CAH  CAU  120.68  3.000
 8W2  CAT  CAH  CAU  118.99  3.000
 8W2  CAI  CAT  CL2  119.01  3.000
 8W2  CAI  CAT  CAH  122.96  3.000
 8W2  CL2  CAT  CAH  118.03  3.000
 8W2  H3   CAI  CAZ  121.87  3.000
 8W2  H3   CAI  CAT  121.71  3.000
 8W2  CAZ  CAI  CAT  116.43  3.000
 8W2  NAR  CAZ  CAI  130.11  3.000
 8W2  CAI  CAZ  CBA  122.95  3.000
 8W2  NAR  CAZ  CBA  106.94  3.000
 8W2  H4   NAR  CAV  123.77  3.000
 8W2  H4   NAR  CAZ  126.20  3.000
 8W2  CAV  NAR  CAZ  109.92  3.000
 8W2  CAN  CAV  NAR  120.34  3.000
 8W2  CAN  CAV  CAJ  130.28  3.000
 8W2  NAR  CAV  CAJ  109.36  3.000
 8W2  H6   CAN  H5   106.21  3.000
 8W2  H6   CAN  NAP  114.21  3.000
 8W2  H5   CAN  NAP  107.92  3.000
 8W2  H6   CAN  CAV  108.78  3.000
 8W2  H5   CAN  CAV  108.92  3.000
 8W2  NAP  CAN  CAV  110.60  3.000
 8W2  H7   NAP  CAL  108.94  3.000
 8W2  H7   NAP  CAN  108.83  3.000
 8W2  CAL  NAP  CAN  112.98  3.000
 8W2  H10  CAL  H9   106.35  3.000
 8W2  H10  CAL  CAK  109.57  3.000
 8W2  H9   CAL  CAK  109.42  3.000
 8W2  H10  CAL  NAP  112.50  3.000
 8W2  H9   CAL  NAP  108.20  3.000
 8W2  CAK  CAL  NAP  110.67  3.000
 8W2  H12  CAK  H11  107.19  3.000
 8W2  H12  CAK  CAM  110.02  3.000
 8W2  H11  CAK  CAM  109.36  3.000
 8W2  H12  CAK  CAL  109.02  3.000
 8W2  H11  CAK  CAL  109.74  3.000
 8W2  CAM  CAK  CAL  111.42  3.000
 8W2  H14  CAM  H13  106.91  3.000
 8W2  H14  CAM  NAQ  109.11  3.000
 8W2  H13  CAM  NAQ  110.47  3.000
 8W2  H14  CAM  CAK  110.12  3.000
 8W2  H13  CAM  CAK  110.09  3.000
 8W2  NAQ  CAM  CAK  110.08  3.000
 8W2  H15  NAQ  CAW  118.64  3.000
 8W2  H15  NAQ  CAM  117.60  3.000
 8W2  CAW  NAQ  CAM  122.30  3.000
 8W2  NAO  CAW  NAS  122.92  3.000
 8W2  NAO  CAW  NAQ  116.22  3.000
 8W2  NAS  CAW  NAQ  120.86  3.000
 8W2  CAY  NAS  CAW  117.62  3.000
 8W2  CBB  CAY  CAF  118.02  3.000
 8W2  CBB  CAY  NAS  123.15  3.000
 8W2  CAF  CAY  NAS  118.82  3.000
 8W2  H16  CAF  CAD  120.77  3.000
 8W2  H16  CAF  CAY  118.70  3.000
 8W2  CAD  CAF  CAY  120.54  3.000
 8W2  H17  CAD  CAE  119.58  3.000
 8W2  H17  CAD  CAF  119.40  3.000
 8W2  CAE  CAD  CAF  121.01  3.000
 8W2  H18  CAE  CAG  120.45  3.000
 8W2  H18  CAE  CAD  120.20  3.000
 8W2  CAG  CAE  CAD  119.35  3.000
 8W2  H19  CAG  CBB  119.37  3.000
 8W2  H19  CAG  CAE  120.42  3.000
 8W2  CBB  CAG  CAE  120.21  3.000
 8W2  CAX  CBB  CAG  120.62  3.000
 8W2  CAG  CBB  CAY  120.86  3.000
 8W2  CAX  CBB  CAY  118.52  3.000
 8W2  NAO  CAX  OAA  120.78  3.000
 8W2  OAA  CAX  CBB  125.67  3.000
 8W2  NAO  CAX  CBB  113.56  3.000
 8W2  H20  NAO  CAX  116.45  3.000
 8W2  H20  NAO  CAW  119.32  3.000
 8W2  CAX  NAO  CAW  124.23  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
 8W2  CONST_01  CAH  CAU  CBA  CAJ   180.00   0.0  0
 8W2  CONST_02  NAR  CAZ  CBA  CAJ     0.00   0.0  0
 8W2  CONST_03  CAI  CAZ  CBA  CAJ   180.00   0.0  0
 8W2  CONST_04  CAZ  NAR  CAV  CAJ     0.00   0.0  0
 8W2  CONST_05  NAR  CAV  CAJ  CBA     0.00   0.0  0
 8W2  CONST_06  CAT  CAH  CAU  CBA     0.00   0.0  0
 8W2  CONST_07  CAV  NAR  CAZ  CBA     0.00   0.0  0
 8W2  CONST_08  CAT  CAI  CAZ  CBA     0.00   0.0  0
 8W2  CONST_09  CAV  CAJ  CBA  CAU   180.00   0.0  0
 8W2  CONST_10  NAR  CAZ  CBA  CAU   180.00   0.0  0
 8W2  CONST_11  CAI  CAZ  CBA  CAU     0.00   0.0  0
 8W2  CONST_12  CAI  CAT  CAH  CAU     0.00   0.0  0
 8W2  CONST_13  CAZ  CBA  CAU  CAH     0.00   0.0  0
 8W2  CONST_14  CAZ  CAI  CAT  CAH     0.00   0.0  0
 8W2  CONST_15  NAR  CAZ  CAI  CAT   180.00   0.0  0
 8W2  CONST_16  CAV  NAR  CAZ  CAI   180.00   0.0  0
 8W2  CONST_17  CAV  CAJ  CBA  CAZ     0.00   0.0  0
 8W2  CONST_18  CAE  CAD  CAF  CAY     0.00   0.0  0
 8W2  CONST_19  CAE  CAG  CBB  CAY     0.00   0.0  0
 8W2  CONST_20  CAG  CBB  CAY  CAF     0.00   0.0  0
 8W2  CONST_21  CAG  CAE  CAD  CAF     0.00   0.0  0
 8W2  CONST_22  CBB  CAY  CAF  CAD     0.00   0.0  0
 8W2  CONST_23  CBB  CAG  CAE  CAD     0.00   0.0  0
 8W2  CONST_24  CBB  CAX  NAO  CAW     0.00   0.0  0
 8W2  CONST_25  CAX  NAO  CAW  NAS     0.00   0.0  0
 8W2  CONST_26  NAO  CAW  NAS  CAY     0.00   0.0  0
 8W2  CONST_27  CL1  CAU  CBA  CAJ     0.00   0.0  0
 8W2  CONST_28  CAN  CAV  CAJ  CBA   180.00   0.0  0
 8W2  CONST_29  CL2  CAT  CAH  CAU   180.00   0.0  0
 8W2  CONST_30  CAZ  CBA  CAU  CL1   180.00   0.0  0
 8W2  CONST_31  CAT  CAH  CAU  CL1   180.00   0.0  0
 8W2  CONST_32  CAZ  CAI  CAT  CL2   180.00   0.0  0
 8W2  CONST_33  CAN  CAV  NAR  CAZ   180.00   0.0  0
 8W2  CONST_34  CAY  NAS  CAW  NAQ   180.00   0.0  0
 8W2  CONST_35  CAX  NAO  CAW  NAQ   180.00   0.0  0
 8W2  CONST_36  OAA  CAX  NAO  CAW   180.00   0.0  0
 8W2  CONST_37  H4   NAR  CAV  CAJ   180.00   0.0  0
 8W2  CONST_38  H2   CAH  CAU  CBA   180.00   0.0  0
 8W2  CONST_39  H3   CAI  CAZ  CBA   180.00   0.0  0
 8W2  CONST_40  H1   CAJ  CBA  CAU     0.00   0.0  0
 8W2  CONST_41  H16  CAF  CAY  NAS     0.00   0.0  0
 8W2  CONST_42  H17  CAD  CAF  CAY   180.00   0.0  0
 8W2  CONST_43  H19  CAG  CBB  CAY   180.00   0.0  0
 8W2  CONST_44  H18  CAE  CAD  CAF   180.00   0.0  0
 8W2  CONST_45  H20  NAO  CAW  NAS   180.00   0.0  0
 8W2  CONST_46  NAS  CAW  NAQ  CAM     0.00   0.0  0
 8W2  CONST_47  NAO  CAW  NAQ  CAM   180.00   0.0  0
 8W2  CONST_48  H15  NAQ  CAW  NAS   180.00   0.0  0
 8W2  Var_01    NAP  CAN  CAV  CAJ   141.39  30.0  2
 8W2  Var_02    CAL  NAP  CAN  CAV   173.75  30.0  3
 8W2  Var_03    CAW  NAQ  CAM  CAK  -173.29  30.0  3
 8W2  Var_04    CAK  CAL  NAP  CAN  -178.25  30.0  3
 8W2  Var_05    CAM  CAK  CAL  NAP  -179.74  30.0  3
 8W2  Var_06    NAQ  CAM  CAK  CAL  -178.38  30.0  3

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
 8W2  plan-1  CAJ  0.020
 8W2  plan-1  CBA  0.020
 8W2  plan-1  CAU  0.020
 8W2  plan-1  CL1  0.020
 8W2  plan-1  CAH  0.020
 8W2  plan-1  CAT  0.020
 8W2  plan-1  CL2  0.020
 8W2  plan-1  CAI  0.020
 8W2  plan-1  CAZ  0.020
 8W2  plan-1  NAR  0.020
 8W2  plan-1  CAV  0.020
 8W2  plan-1  CAN  0.020
 8W2  plan-1  H1   0.020
 8W2  plan-1  H2   0.020
 8W2  plan-1  H3   0.020
 8W2  plan-1  H4   0.020
 8W2  plan-2  CAM  0.020
 8W2  plan-2  NAQ  0.020
 8W2  plan-2  CAW  0.020
 8W2  plan-2  NAS  0.020
 8W2  plan-2  CAY  0.020
 8W2  plan-2  CAF  0.020
 8W2  plan-2  CAD  0.020
 8W2  plan-2  CAE  0.020
 8W2  plan-2  CAG  0.020
 8W2  plan-2  CBB  0.020
 8W2  plan-2  CAX  0.020
 8W2  plan-2  OAA  0.020
 8W2  plan-2  NAO  0.020
 8W2  plan-2  H15  0.020
 8W2  plan-2  H16  0.020
 8W2  plan-2  H17  0.020
 8W2  plan-2  H18  0.020
 8W2  plan-2  H19  0.020
 8W2  plan-2  H20  0.020

