# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 21:25:23 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Cl)c2nc(O)n(Cc3cc4OCOc4cc3Br)c2n1
#
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
 FJX  FJX  2-azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol  ligand  32  23  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJX
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
 FJX  N12   N   NR5   0  -0.547  -21.1891  11.5225  -11.4169
 FJX  C13   C   CR5   0   0.628  -21.1508  11.5357  -12.7891
 FJX  C15   C   CR56  0   0.134  -19.8075  10.0237  -12.2330
 FJX  C20   C   CR6   0   0.539  -19.0972   9.1803   -9.7874
 FJX  C01   C   CR56  0   0.326  -19.5341  15.2352  -10.1549
 FJX  C02   C   CR16  0  -0.368  -20.0734  13.9798  -10.1423
 FJX  C03   C   CR6   0   0.146  -21.4034  13.8134  -10.5767
 FJX  C04   C   CR6   0  -0.198  -22.1161  14.9310  -10.9893
 FJX  C05   C   CR16  0  -0.307  -21.5627  16.2216  -10.9959
 FJX  C06   C   CR56  0   0.306  -20.2657  16.3362  -10.5758
 FJX  O07   O   O     0  -0.476  -19.4991  17.4427  -10.5007
 FJX  C08   C   CH2   0   0.068  -18.2869  17.0508   -9.8648
 FJX  O09   O   O     0  -0.477  -18.2920  15.6300   -9.8039
 FJX  BR    BR  BR    0  -0.041  -23.9146  14.8079  -11.5663
 FJX  C11   C   CH2   0  -0.412  -21.9494  12.4072  -10.5539
 FJX  N14   N   N     0  -0.497  -20.3527  10.6655  -13.3206
 FJX  C16   C   CR56  0   0.538  -20.3132  10.5464  -11.0362
 FJX  O17   O   OH1   0  -0.581  -21.9126  12.4083  -13.4084
 FJX  C18   C   CR6   0   0.104  -18.8884   9.0162  -12.0517
 FJX  N19   N   N     0  -0.457  -18.5361   8.5972  -10.8591
 FJX  N21   N   N     0  -0.483  -19.9962  10.1705   -9.8196
 FJX  CL    CL  CL    0  -0.088  -18.1534   8.2640  -13.4188
 FJX  N23   N   NH2   0  -0.824  -18.7439   8.6973   -8.5771
 FJX  H051  H   HCR6  0   0.296  -22.1288  17.0839  -11.3204
 FJX  H081  H   HCH2  0   0.249  -17.4350  17.3924  -10.4532
 FJX  H082  H   HCH2  0   0.240  -18.2484  17.4670   -8.8536
 FJX  H112  H   HCH2  0   0.298  -22.9997  12.3541  -10.8298
 FJX  H111  H   HCH2  0   0.304  -21.8708  11.9964   -9.5471
 FJX  H171  H   HOH1  0   0.498  -21.8072  12.3202  -14.3663
 FJX  H231  H   HNH2  0   0.397  -17.9237   8.1189   -8.5167
 FJX  H232  H   HNH2  0   0.397  -18.9686   9.2426   -7.7629
 FJX  H021  H   HCR6  0   0.283  -19.4969  13.1293   -9.8000

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
 FJX  CL   C18   single    1.725  0.020  1.725
 FJX  O17  C13   single    1.314  0.020  1.314
 FJX  N14  C13   aromatic  1.295  0.020  1.295
 FJX  N14  C15   aromatic  1.375  0.020  1.375
 FJX  C13  N12   aromatic  1.373  0.020  1.373
 FJX  C15  C18   aromatic  1.376  0.020  1.376
 FJX  C15  C16   aromatic  1.401  0.020  1.401
 FJX  C18  N19   aromatic  1.312  0.020  1.312
 FJX  BR   C04   single    1.893  0.020  1.893
 FJX  N12  C16   aromatic  1.366  0.020  1.366
 FJX  N12  C11   single    1.451  0.020  1.451
 FJX  C05  C04   aromatic  1.404  0.020  1.404
 FJX  C05  C06   aromatic  1.368  0.020  1.368
 FJX  C04  C03   aromatic  1.388  0.020  1.388
 FJX  C16  N21   aromatic  1.312  0.020  1.312
 FJX  N19  C20   aromatic  1.343  0.020  1.343
 FJX  C06  O07   single    1.348  0.020  1.348
 FJX  C06  C01   aromatic  1.387  0.020  1.387
 FJX  O07  C08   single    1.424  0.020  1.424
 FJX  C03  C11   single    1.509  0.020  1.509
 FJX  C03  C02   aromatic  1.409  0.020  1.409
 FJX  C01  C02   aromatic  1.366  0.020  1.366
 FJX  C01  O09   single    1.350  0.020  1.350
 FJX  C08  O09   single    1.422  0.020  1.422
 FJX  N21  C20   aromatic  1.338  0.020  1.338
 FJX  C20  N23   single    1.350  0.020  1.350
 FJX  C02  H021  single    0.930  0.020  1.080
 FJX  C05  H051  single    0.930  0.020  1.080
 FJX  C08  H081  single    0.970  0.020  1.090
 FJX  C08  H082  single    0.970  0.020  1.090
 FJX  C11  H112  single    0.970  0.020  1.090
 FJX  C11  H111  single    0.970  0.020  1.090
 FJX  O17  H171  single    0.850  0.020  0.980
 FJX  N23  H231  single    0.890  0.020  1.040
 FJX  N23  H232  single    0.890  0.020  1.040

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
 FJX  C16   N12  C11   127.30  3.000
 FJX  C11   N12  C13   127.10  3.000
 FJX  C16   N12  C13   105.53  3.000
 FJX  O17   C13  N14   127.62  3.000
 FJX  N14   C13  N12   114.90  3.000
 FJX  O17   C13  N12   117.49  3.000
 FJX  C18   C15  C16   113.70  3.000
 FJX  C16   C15  N14   111.00  3.000
 FJX  C18   C15  N14   135.29  3.000
 FJX  N23   C20  N21   117.53  3.000
 FJX  N23   C20  N19   116.79  3.000
 FJX  N21   C20  N19   125.65  3.000
 FJX  O09   C01  C06   109.39  3.000
 FJX  O09   C01  C02   129.02  3.000
 FJX  C06   C01  C02   121.59  3.000
 FJX  H021  C02  C03   120.48  3.000
 FJX  H021  C02  C01   120.95  3.000
 FJX  C03   C02  C01   118.57  3.000
 FJX  C11   C03  C04   124.69  3.000
 FJX  C11   C03  C02   116.55  3.000
 FJX  C04   C03  C02   118.76  3.000
 FJX  BR    C04  C05   115.64  3.000
 FJX  C05   C04  C03   122.62  3.000
 FJX  BR    C04  C03   121.74  3.000
 FJX  H051  C05  C06   121.44  3.000
 FJX  H051  C05  C04   121.87  3.000
 FJX  C06   C05  C04   116.68  3.000
 FJX  O07   C06  C05   128.67  3.000
 FJX  O07   C06  C01   109.55  3.000
 FJX  C05   C06  C01   121.78  3.000
 FJX  C08   O07  C06   106.44  3.000
 FJX  H082  C08  H081  110.61  3.000
 FJX  H082  C08  O09   109.91  3.000
 FJX  H081  C08  O09   109.81  3.000
 FJX  H082  C08  O07   109.76  3.000
 FJX  H081  C08  O07   109.76  3.000
 FJX  O09   C08  O07   106.92  3.000
 FJX  C08   O09  C01   106.52  3.000
 FJX  H111  C11  H112  106.60  3.000
 FJX  H111  C11  C03   109.82  3.000
 FJX  H112  C11  C03   113.03  3.000
 FJX  H111  C11  N12   106.36  3.000
 FJX  H112  C11  N12   108.99  3.000
 FJX  C03   C11  N12   111.69  3.000
 FJX  C15   N14  C13   103.49  3.000
 FJX  N21   C16  C15   126.74  3.000
 FJX  N21   C16  N12   128.19  3.000
 FJX  C15   C16  N12   105.07  3.000
 FJX  H171  O17  C13   110.06  3.000
 FJX  CL    C18  N19   117.83  3.000
 FJX  N19   C18  C15   122.20  3.000
 FJX  CL    C18  C15   119.97  3.000
 FJX  C18   N19  C20   118.33  3.000
 FJX  C16   N21  C20   113.37  3.000
 FJX  H232  N23  H231  116.46  3.000
 FJX  H232  N23  C20   118.26  3.000
 FJX  H231  N23  C20   118.24  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
 FJX  CONST_01  C15   N14  C13  N12    0.00   0.0  0
 FJX  CONST_02  N14   C15  C16  N12    0.00   0.0  0
 FJX  CONST_03  C18   C15  C16  N12  180.00   0.0  0
 FJX  CONST_04  C20   N21  C16  N12  180.00   0.0  0
 FJX  CONST_05  C18   C15  N14  C13  180.00   0.0  0
 FJX  CONST_06  C16   C15  N14  C13    0.00   0.0  0
 FJX  CONST_07  C15   C16  N12  C13    0.00   0.0  0
 FJX  CONST_08  N21   C16  N12  C13  180.00   0.0  0
 FJX  CONST_09  C20   N19  C18  C15    0.00   0.0  0
 FJX  CONST_10  C20   N21  C16  C15    0.00   0.0  0
 FJX  CONST_11  C04   C05  C06  C01    0.00   0.0  0
 FJX  CONST_12  C04   C03  C02  C01    0.00   0.0  0
 FJX  CONST_13  C05   C04  C03  C02    0.00   0.0  0
 FJX  CONST_14  C05   C06  C01  C02    0.00   0.0  0
 FJX  CONST_15  C06   C05  C04  C03    0.00   0.0  0
 FJX  CONST_16  C06   C01  C02  C03    0.00   0.0  0
 FJX  CONST_17  C16   N12  C13  N14    0.00   0.0  0
 FJX  CONST_18  N19   C18  C15  N14  180.00   0.0  0
 FJX  CONST_19  N21   C16  C15  N14  180.00   0.0  0
 FJX  CONST_20  N19   C18  C15  C16    0.00   0.0  0
 FJX  CONST_21  N19   C20  N21  C16    0.00   0.0  0
 FJX  CONST_22  N21   C16  C15  C18    0.00   0.0  0
 FJX  CONST_23  N21   C20  N19  C18    0.00   0.0  0
 FJX  CONST_24  O17   C13  N14  C15  180.00   0.0  0
 FJX  CONST_25  C11   N12  C16  C15  180.00   0.0  0
 FJX  CONST_26  CL    C18  N19  C20  180.00   0.0  0
 FJX  CONST_27  C11   C03  C02  C01  180.00   0.0  0
 FJX  CONST_28  BR    C04  C03  C02  180.00   0.0  0
 FJX  CONST_29  C11   C03  C04  C05  180.00   0.0  0
 FJX  CONST_30  BR    C04  C05  C06  180.00   0.0  0
 FJX  CONST_31  N14   C13  N12  C11  180.00   0.0  0
 FJX  CONST_32  N21   C16  N12  C11    0.00   0.0  0
 FJX  CONST_33  CL    C18  C15  N14    0.00   0.0  0
 FJX  CONST_34  CL    C18  C15  C16  180.00   0.0  0
 FJX  CONST_35  O17   C13  N12  C16  180.00   0.0  0
 FJX  CONST_36  N23   C20  N21  C16  180.00   0.0  0
 FJX  CONST_37  N23   C20  N19  C18  180.00   0.0  0
 FJX  CONST_38  H051  C05  C06  C01  180.00   0.0  0
 FJX  CONST_39  H021  C02  C03  C04  180.00   0.0  0
 FJX  CONST_41  H232  N23  C20  N19  180.00   0.0  0
 FJX  Var_01    O07   C08  O09  C01  -10.50  30.0  1
 FJX  Var_02    O09   C08  O07  C06   10.57  30.0  1
 FJX  Var_03    C04   C03  C11  N12  119.20  30.0  2
 FJX  Var_04    C03   C11  N12  C13  -69.69  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
 FJX  plan-1  N12   0.020
 FJX  plan-1  C13   0.020
 FJX  plan-1  C15   0.020
 FJX  plan-1  C20   0.020
 FJX  plan-1  C11   0.020
 FJX  plan-1  N14   0.020
 FJX  plan-1  C16   0.020
 FJX  plan-1  O17   0.020
 FJX  plan-1  C18   0.020
 FJX  plan-1  N19   0.020
 FJX  plan-1  N21   0.020
 FJX  plan-1  CL    0.020
 FJX  plan-1  N23   0.020
 FJX  plan-2  C01   0.020
 FJX  plan-2  C02   0.020
 FJX  plan-2  C03   0.020
 FJX  plan-2  C04   0.020
 FJX  plan-2  C05   0.020
 FJX  plan-2  C06   0.020
 FJX  plan-2  O07   0.020
 FJX  plan-2  O09   0.020
 FJX  plan-2  BR    0.020
 FJX  plan-2  C11   0.020
 FJX  plan-2  H051  0.020
 FJX  plan-2  H021  0.020
 FJX  plan-3  C20   0.020
 FJX  plan-3  N23   0.020
 FJX  plan-3  H231  0.020
 FJX  plan-3  H232  0.020

