# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 16:50:40 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2
#
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
 WE7  WE7  3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine  ligand  41  26  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WE7
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
 WE7  C4    C   CR56  0   0.454  19.8883  15.8083  14.3181
 WE7  C5    C   CR56  0   0.034  18.7400  16.2086  15.0102
 WE7  C6    C   CR6   0   0.435  17.7567  15.2579  15.3022
 WE7  C8    C   CR5   0   0.301  20.0371  17.8426  14.7637
 WE7  N1    N   N     0  -0.467  17.9546  13.9819  14.8947
 WE7  N3    N   NR6   0  -0.493  20.0254  14.5107  13.9095
 WE7  CAE   C   CR6   0  -0.122  22.5839  15.5418  11.6395
 WE7  CAF   C   CR16  0  -0.186  22.7821  16.2640  10.4740
 WE7  CAA   C   CR16  0  -0.282  21.7881  16.2863   9.5112
 WE7  CAB   C   CR16  0  -0.187  20.6169  15.5748   9.7033
 WE7  CAC   C   CR6   0  -0.117  20.4497  14.8551  10.8746
 WE7  CLAJ  CL  CL    0  -0.101  18.9911  13.9374  11.0477
 WE7  CAD   C   CR6   0   0.290  21.4085  14.8312  11.8880
 WE7  CAG   C   CH2   0  -0.400  21.1919  14.0553  13.1597
 WE7  C2    C   CR16  0   0.145  19.0310  13.6700  14.2358
 WE7  N6    N   NH2   0  -0.802  16.6378  15.5353  15.9586
 WE7  N7    N   N     0  -0.476  18.8554  17.5303  15.2858
 WE7  N9    N   N     0  -0.483  20.7147  16.8278  14.1591
 WE7  CAT   C   CR6   0  -0.001  20.5378  19.2257  14.7988
 WE7  CAU   C   CR16  0  -0.289  19.6001  20.2532  14.6630
 WE7  CAV   C   CR16  0  -0.260  19.9781  21.5850  14.6793
 WE7  CAW   C   CR16  0  -0.247  21.3170  21.9100  14.8420
 WE7  CAX   C   CR16  0  -0.297  22.2519  20.8976  14.9947
 WE7  CAY   C   CR6   0   0.077  21.8929  19.5503  14.9776
 WE7  CAZ   C   CH3   0  -0.733  22.9645  18.5190  15.1830
 WE7  H1    H   HCR6  0   0.288  23.7058  16.8048  10.3221
 WE7  H2    H   HCR6  0   0.282  21.9324  16.8522   8.6010
 WE7  H3    H   HCR6  0   0.288  19.8432  15.5717   8.9482
 WE7  H4    H   HCH2  0   0.310  21.0464  12.9978  12.9364
 WE7  H5    H   HCH2  0   0.302  22.0619  14.1267  13.8077
 WE7  H6    H   HCR6  0   0.305  19.1567  12.6438  13.9139
 WE7  H7    H   HNH2  0   0.410  15.9625  14.8140  16.1482
 WE7  H8    H   HNH2  0   0.417  16.4484  16.4673  16.2854
 WE7  H9    H   HCR6  0   0.242  18.5574  19.9949  14.5314
 WE7  H10   H   HCR6  0   0.250  19.2331  22.3613  14.5629
 WE7  H11   H   HCR6  0   0.251  21.6334  22.9453  14.8582
 WE7  H12   H   HCR6  0   0.246  23.2936  21.1570  15.1431
 WE7  H13   H   HCH3  0   0.241  23.2137  18.0033  14.2567
 WE7  H14   H   HCH3  0   0.238  23.8743  18.9888  15.5554
 WE7  H15   H   HCH3  0   0.237  22.6648  17.7525  15.8970
 WE7  CLAI  CL  CL    0  -0.104  23.8794  15.5350  12.7896

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
 WE7  CAA  CAB   aromatic  1.384  0.020  1.384
 WE7  CAA  CAF   aromatic  1.384  0.020  1.384
 WE7  CAB  CAC   aromatic  1.385  0.020  1.385
 WE7  CAF  CAE   aromatic  1.385  0.020  1.385
 WE7  CAC  CLAJ  single    1.732  0.020  1.732
 WE7  CAC  CAD   aromatic  1.395  0.020  1.395
 WE7  CAE  CAD   aromatic  1.396  0.020  1.396
 WE7  CAE  CLAI  single    1.732  0.020  1.732
 WE7  CAD  CAG   single    1.505  0.020  1.505
 WE7  CAG  N3    single    1.460  0.020  1.460
 WE7  N3   C2    aromatic  1.342  0.020  1.342
 WE7  N3   C4    aromatic  1.367  0.020  1.367
 WE7  C2   N1    aromatic  1.300  0.020  1.300
 WE7  N9   C4    aromatic  1.322  0.020  1.322
 WE7  N9   C8    aromatic  1.362  0.020  1.362
 WE7  C4   C5    aromatic  1.399  0.020  1.399
 WE7  CAU  CAV   aromatic  1.384  0.020  1.384
 WE7  CAU  CAT   aromatic  1.398  0.020  1.398
 WE7  CAV  CAW   aromatic  1.387  0.020  1.387
 WE7  C8   CAT   single    1.471  0.020  1.471
 WE7  C8   N7    aromatic  1.329  0.020  1.329
 WE7  CAT  CAY   aromatic  1.405  0.020  1.405
 WE7  N1   C6    aromatic  1.354  0.020  1.354
 WE7  CAW  CAX   aromatic  1.386  0.020  1.386
 WE7  C5   C6    aromatic  1.399  0.020  1.399
 WE7  C5   N7    aromatic  1.355  0.020  1.355
 WE7  CAY  CAX   aromatic  1.394  0.020  1.394
 WE7  CAY  CAZ   single    1.501  0.020  1.501
 WE7  C6   N6    single    1.327  0.020  1.327
 WE7  CAF  H1    single    0.930  0.020  1.080
 WE7  CAA  H2    single    0.930  0.020  1.080
 WE7  CAB  H3    single    0.930  0.020  1.080
 WE7  CAG  H4    single    0.970  0.020  1.090
 WE7  CAG  H5    single    0.970  0.020  1.090
 WE7  C2   H6    single    0.930  0.020  1.080
 WE7  N6   H7    single    0.860  0.020  1.020
 WE7  N6   H8    single    0.860  0.020  1.020
 WE7  CAU  H9    single    0.930  0.020  1.080
 WE7  CAV  H10   single    0.930  0.020  1.080
 WE7  CAW  H11   single    0.930  0.020  1.080
 WE7  CAX  H12   single    0.930  0.020  1.080
 WE7  CAZ  H13   single    0.970  0.020  1.090
 WE7  CAZ  H14   single    0.970  0.020  1.090
 WE7  CAZ  H15   single    0.970  0.020  1.090

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
 WE7  N9    C4   N3    129.29  3.000
 WE7  N9    C4   C5    110.61  3.000
 WE7  N3    C4   C5    120.11  3.000
 WE7  N7    C5   C6    132.88  3.000
 WE7  N7    C5   C4    108.05  3.000
 WE7  C6    C5   C4    119.06  3.000
 WE7  N6    C6   N1    117.98  3.000
 WE7  N6    C6   C5    123.66  3.000
 WE7  N1    C6   C5    118.36  3.000
 WE7  CAT   C8   N9    122.80  3.000
 WE7  CAT   C8   N7    120.93  3.000
 WE7  N9    C8   N7    116.21  3.000
 WE7  C2    N1   C6    119.97  3.000
 WE7  C2    N3   CAG   121.43  3.000
 WE7  C2    N3   C4    116.58  3.000
 WE7  CAG   N3   C4    121.99  3.000
 WE7  CAD   CAE  CAF   122.39  3.000
 WE7  CAD   CAE  CLAI  120.63  3.000
 WE7  CAF   CAE  CLAI  116.97  3.000
 WE7  H1    CAF  CAA   120.52  3.000
 WE7  H1    CAF  CAE   120.09  3.000
 WE7  CAA   CAF  CAE   119.40  3.000
 WE7  H2    CAA  CAB   119.92  3.000
 WE7  H2    CAA  CAF   119.88  3.000
 WE7  CAB   CAA  CAF   120.20  3.000
 WE7  H3    CAB  CAC   120.19  3.000
 WE7  H3    CAB  CAA   120.68  3.000
 WE7  CAC   CAB  CAA   119.13  3.000
 WE7  CAD   CAC  CLAJ  119.81  3.000
 WE7  CAD   CAC  CAB   122.70  3.000
 WE7  CLAJ  CAC  CAB   117.49  3.000
 WE7  CAG   CAD  CAC   121.57  3.000
 WE7  CAG   CAD  CAE   122.28  3.000
 WE7  CAC   CAD  CAE   116.14  3.000
 WE7  H5    CAG  H4    107.01  3.000
 WE7  H5    CAG  CAD   110.77  3.000
 WE7  H4    CAG  CAD   110.25  3.000
 WE7  H5    CAG  N3    108.23  3.000
 WE7  H4    CAG  N3    107.52  3.000
 WE7  CAD   CAG  N3    112.84  3.000
 WE7  H6    C2   N3    115.80  3.000
 WE7  H6    C2   N1    118.30  3.000
 WE7  N3    C2   N1    125.89  3.000
 WE7  H8    N6   H7    118.47  3.000
 WE7  H8    N6   C6    120.89  3.000
 WE7  H7    N6   C6    120.63  3.000
 WE7  C8    N7   C5    103.00  3.000
 WE7  C8    N9   C4    102.13  3.000
 WE7  CAY   CAT  CAU   119.31  3.000
 WE7  CAY   CAT  C8    123.26  3.000
 WE7  CAU   CAT  C8    117.42  3.000
 WE7  H9    CAU  CAV   119.60  3.000
 WE7  H9    CAU  CAT   118.87  3.000
 WE7  CAV   CAU  CAT   121.53  3.000
 WE7  H10   CAV  CAW   120.59  3.000
 WE7  H10   CAV  CAU   120.05  3.000
 WE7  CAW   CAV  CAU   119.36  3.000
 WE7  H11   CAW  CAX   119.97  3.000
 WE7  H11   CAW  CAV   120.52  3.000
 WE7  CAX   CAW  CAV   119.51  3.000
 WE7  H12   CAX  CAY   118.71  3.000
 WE7  H12   CAX  CAW   119.24  3.000
 WE7  CAY   CAX  CAW   122.05  3.000
 WE7  CAZ   CAY  CAX   118.57  3.000
 WE7  CAZ   CAY  CAT   123.17  3.000
 WE7  CAX   CAY  CAT   118.24  3.000
 WE7  H15   CAZ  H14   108.00  3.000
 WE7  H15   CAZ  H13   106.69  3.000
 WE7  H14   CAZ  H13   107.69  3.000
 WE7  H15   CAZ  CAY   112.12  3.000
 WE7  H14   CAZ  CAY   110.27  3.000
 WE7  H13   CAZ  CAY   111.85  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
 WE7  CONST_01  N1    C2   N3   C4      0.00   0.0  0
 WE7  CONST_02  CAT   C8   N9   C4    180.00   0.0  0
 WE7  CONST_03  N7    C8   N9   C4      0.00   0.0  0
 WE7  CONST_04  N1    C6   C5   C4      0.00   0.0  0
 WE7  CONST_05  C8    N7   C5   C4      0.00   0.0  0
 WE7  CONST_06  C2    N3   C4   C5      0.00   0.0  0
 WE7  CONST_07  C8    N9   C4   C5      0.00   0.0  0
 WE7  CONST_08  C2    N1   C6   C5      0.00   0.0  0
 WE7  CONST_09  N9    C8   N7   C5      0.00   0.0  0
 WE7  CONST_10  CAT   C8   N7   C5    180.00   0.0  0
 WE7  CONST_11  N3    C2   N1   C6      0.00   0.0  0
 WE7  CONST_12  N3    C4   C5   C6      0.00   0.0  0
 WE7  CONST_13  N9    C4   C5   C6    180.00   0.0  0
 WE7  CONST_14  C8    N7   C5   C6    180.00   0.0  0
 WE7  CONST_15  N3    C4   N9   C8    180.00   0.0  0
 WE7  CONST_16  CAV   CAU  CAT  C8    180.00   0.0  0
 WE7  CONST_17  CAX   CAY  CAT  C8    180.00   0.0  0
 WE7  CONST_18  N7    C5   C6   N1    180.00   0.0  0
 WE7  CONST_19  N7    C5   C4   N3    180.00   0.0  0
 WE7  CONST_20  CAB   CAA  CAF  CAE     0.00   0.0  0
 WE7  CONST_21  CAB   CAC  CAD  CAE     0.00   0.0  0
 WE7  CONST_22  CAC   CAB  CAA  CAF     0.00   0.0  0
 WE7  CONST_23  CAC   CAD  CAE  CAF     0.00   0.0  0
 WE7  CONST_24  CAD   CAC  CAB  CAA     0.00   0.0  0
 WE7  CONST_25  CAD   CAE  CAF  CAA     0.00   0.0  0
 WE7  CONST_26  N9    C4   N3   C2    180.00   0.0  0
 WE7  CONST_29  N9    C4   C5   N7      0.00   0.0  0
 WE7  CONST_32  CAW   CAV  CAU  CAT     0.00   0.0  0
 WE7  CONST_33  CAW   CAX  CAY  CAT     0.00   0.0  0
 WE7  CONST_34  CAX   CAW  CAV  CAU     0.00   0.0  0
 WE7  CONST_35  CAX   CAY  CAT  CAU     0.00   0.0  0
 WE7  CONST_36  CAY   CAT  CAU  CAV     0.00   0.0  0
 WE7  CONST_37  CAY   CAX  CAW  CAV     0.00   0.0  0
 WE7  CONST_38  N6    C6   C5   C4    180.00   0.0  0
 WE7  CONST_39  CAG   N3   C4   C5    180.00   0.0  0
 WE7  CONST_40  CAZ   CAY  CAT  C8      0.00   0.0  0
 WE7  CONST_41  CAG   N3   C2   N1    180.00   0.0  0
 WE7  CONST_42  CAA   CAF  CAE  CLAI  180.00   0.0  0
 WE7  CONST_43  CAC   CAD  CAE  CLAI  180.00   0.0  0
 WE7  CONST_44  CLAJ  CAC  CAD  CAE   180.00   0.0  0
 WE7  CONST_45  CAG   CAD  CAE  CAF   180.00   0.0  0
 WE7  CONST_46  CLAJ  CAC  CAB  CAA   180.00   0.0  0
 WE7  CONST_47  CAG   CAD  CAC  CAB   180.00   0.0  0
 WE7  CONST_48  N9    C4   N3   CAG     0.00   0.0  0
 WE7  CONST_49  N6    C6   N1   C2    180.00   0.0  0
 WE7  CONST_50  N7    C5   C6   N6      0.00   0.0  0
 WE7  CONST_51  CAZ   CAY  CAT  CAU   180.00   0.0  0
 WE7  CONST_52  CAZ   CAY  CAX  CAW   180.00   0.0  0
 WE7  CONST_53  H6    C2   N3   C4    180.00   0.0  0
 WE7  CONST_54  H9    CAU  CAT  C8      0.00   0.0  0
 WE7  CONST_55  H2    CAA  CAF  CAE   180.00   0.0  0
 WE7  CONST_56  H3    CAB  CAA  CAF   180.00   0.0  0
 WE7  CONST_57  H1    CAF  CAA  CAB   180.00   0.0  0
 WE7  CONST_58  H10   CAV  CAU  CAT   180.00   0.0  0
 WE7  CONST_59  H12   CAX  CAY  CAT   180.00   0.0  0
 WE7  CONST_60  H11   CAW  CAV  CAU   180.00   0.0  0
 WE7  CONST_61  H7    N6   C6   C5    180.00   0.0  0
 WE7  CONST_62  H8    N6   C6   C5      0.00   0.0  0
 WE7  Var_01    CAD   CAG  N3   C4    -56.80  30.0  2
 WE7  Var_02    CAC   CAD  CAG  N3    -60.67  30.0  2
 WE7  Var_03    H13   CAZ  CAY  CAT    75.04  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
 WE7  plan-1  CAE   0.020
 WE7  plan-1  CAF   0.020
 WE7  plan-1  CAA   0.020
 WE7  plan-1  CAB   0.020
 WE7  plan-1  CAC   0.020
 WE7  plan-1  CLAJ  0.020
 WE7  plan-1  CAD   0.020
 WE7  plan-1  CAG   0.020
 WE7  plan-1  H1    0.020
 WE7  plan-1  H2    0.020
 WE7  plan-1  H3    0.020
 WE7  plan-1  CLAI  0.020
 WE7  plan-2  C8    0.020
 WE7  plan-2  CAT   0.020
 WE7  plan-2  CAU   0.020
 WE7  plan-2  CAV   0.020
 WE7  plan-2  CAW   0.020
 WE7  plan-2  CAX   0.020
 WE7  plan-2  CAY   0.020
 WE7  plan-2  CAZ   0.020
 WE7  plan-2  H9    0.020
 WE7  plan-2  H10   0.020
 WE7  plan-2  H11   0.020
 WE7  plan-2  H12   0.020
 WE7  plan-3  C4    0.020
 WE7  plan-3  C5    0.020
 WE7  plan-3  C6    0.020
 WE7  plan-3  C8    0.020
 WE7  plan-3  N1    0.020
 WE7  plan-3  N3    0.020
 WE7  plan-3  CAG   0.020
 WE7  plan-3  C2    0.020
 WE7  plan-3  N6    0.020
 WE7  plan-3  N7    0.020
 WE7  plan-3  N9    0.020
 WE7  plan-3  CAT   0.020
 WE7  plan-3  H6    0.020
 WE7  plan-4  C6    0.020
 WE7  plan-4  N6    0.020
 WE7  plan-4  H7    0.020
 WE7  plan-4  H8    0.020

