# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:55:28 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34
#
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
 43S  43S  6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine  ligand  28  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_43S
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
 43S  C4   C   CR6   0   0.247   1.5097  -0.0458   0.0078
 43S  C5   C   CR6   0  -0.025   0.1230  -0.5397  -0.0035
 43S  C6   C   CR56  0   0.359  -0.2156  -1.8980   0.0173
 43S  C11  C   CR6   0  -0.106  -2.2738  -0.1060  -0.0459
 43S  C7   C   CR15  0   0.026  -0.1535  -4.0729   0.0650
 43S  C8   C   CR15  0  -0.372  -1.4668  -3.7830   0.0409
 43S  C9   C   CR56  0   0.042  -1.5411  -2.3507   0.0090
 43S  C10  C   CR16  0  -0.316  -2.5995  -1.4477  -0.0232
 43S  C12  C   CR16  0  -0.328  -0.9557   0.3464  -0.0363
 43S  N1   N   N     0  -0.468   4.2175   0.6812   0.0185
 43S  N2   N   NR15  0  -0.656   3.3474   2.9229   0.0487
 43S  C3   C   CR56  0   0.028   1.8649   1.3088   0.0289
 43S  N3   N   N     0  -0.465   1.1655   2.4952   0.0454
 43S  BR   BR  BR    0  -0.046  -3.6643   1.1754  -0.0897
 43S  O    O   O     0  -0.405   0.6161  -2.9548   0.0506
 43S  N4   N   N     0  -0.485   2.4769  -0.9516  -0.0032
 43S  C    C   CR6   0   0.521   3.7633  -0.5728   0.0051
 43S  N    N   NH2   0  -0.827   4.6787  -1.5680   0.0379
 43S  C1   C   CR56  0   0.495   3.2436   1.5693   0.0312
 43S  C2   C   CR15  0   0.123   2.0777   3.4188   0.0570
 43S  H1   H   HCR5  0   0.290   0.3795  -5.0097   0.0933
 43S  H2   H   HCR5  0   0.275  -2.2839  -4.4851   0.0446
 43S  H3   H   HCR6  0   0.285  -3.6249  -1.7922  -0.0295
 43S  H4   H   HCR6  0   0.298  -0.7566   1.4083  -0.0518
 43S  H5   H   HNR5  0   0.427   4.1986   3.4636   0.0593
 43S  H7   H   HNH2  0   0.394   4.3722  -2.4969  -0.1931
 43S  H8   H   HNH2  0   0.393   5.6350  -1.3440  -0.1769
 43S  H9   H   HCR5  0   0.294   1.8894   4.4812   0.0718

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
 43S  BR   C11  single    1.891  0.020  1.891
 43S  N    C    single    1.353  0.020  1.353
 43S  C    N4   aromatic  1.341  0.020  1.341
 43S  C    N1   aromatic  1.334  0.020  1.334
 43S  N4   C4   aromatic  1.325  0.020  1.325
 43S  C12  C11  aromatic  1.394  0.020  1.394
 43S  C12  C5   aromatic  1.396  0.020  1.396
 43S  C11  C10  aromatic  1.381  0.020  1.381
 43S  N1   C1   aromatic  1.318  0.020  1.318
 43S  C4   C5   single    1.472  0.020  1.472
 43S  C4   C3   aromatic  1.401  0.020  1.401
 43S  C5   C6   aromatic  1.400  0.020  1.400
 43S  C1   C3   aromatic  1.403  0.020  1.403
 43S  C1   N2   aromatic  1.358  0.020  1.358
 43S  C10  C9   aromatic  1.392  0.020  1.392
 43S  C3   N3   aromatic  1.377  0.020  1.377
 43S  N2   C2   aromatic  1.363  0.020  1.363
 43S  C6   C9   aromatic  1.401  0.020  1.401
 43S  C6   O    aromatic  1.345  0.020  1.345
 43S  C9   C8   aromatic  1.435  0.020  1.435
 43S  N3   C2   aromatic  1.298  0.020  1.298
 43S  O    C7   aromatic  1.357  0.020  1.357
 43S  C8   C7   aromatic  1.345  0.020  1.345
 43S  C7   H1   single    0.930  0.020  1.080
 43S  C8   H2   single    0.930  0.020  1.080
 43S  C10  H3   single    0.930  0.020  1.080
 43S  C12  H4   single    0.930  0.020  1.080
 43S  N2   H5   single    0.860  0.020  1.020
 43S  N    H7   single    0.890  0.020  1.040
 43S  N    H8   single    0.890  0.020  1.040
 43S  C2   H9   single    0.930  0.020  1.080

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
 43S  N4   C4   C3   118.43  3.000
 43S  C3   C4   C5   124.30  3.000
 43S  N4   C4   C5   117.27  3.000
 43S  C12  C5   C6   115.42  3.000
 43S  C6   C5   C4   123.59  3.000
 43S  C12  C5   C4   121.00  3.000
 43S  O    C6   C9   109.35  3.000
 43S  O    C6   C5   127.81  3.000
 43S  C9   C6   C5   122.84  3.000
 43S  BR   C11  C12  118.40  3.000
 43S  C12  C11  C10  122.57  3.000
 43S  BR   C11  C10  119.03  3.000
 43S  H1   C7   O    115.82  3.000
 43S  H1   C7   C8   132.10  3.000
 43S  O    C7   C8   112.08  3.000
 43S  H2   C8   C9   127.70  3.000
 43S  H2   C8   C7   126.86  3.000
 43S  C9   C8   C7   105.43  3.000
 43S  C10  C9   C8   133.45  3.000
 43S  C8   C9   C6   105.87  3.000
 43S  C10  C9   C6   120.68  3.000
 43S  H3   C10  C9   120.96  3.000
 43S  H3   C10  C11  122.20  3.000
 43S  C9   C10  C11  116.84  3.000
 43S  H4   C12  C11  119.55  3.000
 43S  H4   C12  C5   118.79  3.000
 43S  C11  C12  C5   121.66  3.000
 43S  C1   N1   C    112.46  3.000
 43S  H5   N2   C2   126.24  3.000
 43S  H5   N2   C1   126.81  3.000
 43S  C2   N2   C1   106.95  3.000
 43S  C1   C3   N3   109.82  3.000
 43S  N3   C3   C4   134.79  3.000
 43S  C1   C3   C4   115.39  3.000
 43S  C2   N3   C3   104.84  3.000
 43S  C7   O    C6   107.26  3.000
 43S  C    N4   C4   120.46  3.000
 43S  N    C    N4   116.20  3.000
 43S  N4   C    N1   126.32  3.000
 43S  N    C    N1   117.46  3.000
 43S  H8   N    H7   116.54  3.000
 43S  H8   N    C    118.33  3.000
 43S  H7   N    C    117.91  3.000
 43S  C3   C1   N2   105.08  3.000
 43S  N2   C1   N1   127.98  3.000
 43S  C3   C1   N1   126.94  3.000
 43S  H9   C2   N3   125.31  3.000
 43S  H9   C2   N2   121.38  3.000
 43S  N3   C2   N2   113.31  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
 43S  CONST_01  N1   C    N4   C4     0.00  0.0  0
 43S  CONST_02  C11  C12  C5   C4   180.00  0.0  0
 43S  CONST_03  C9   C6   C5   C4   180.00  0.0  0
 43S  CONST_04  O    C6   C5   C4     0.00  0.0  0
 43S  CONST_05  N1   C1   C3   C4     0.00  0.0  0
 43S  CONST_06  N2   C1   C3   C4   180.00  0.0  0
 43S  CONST_07  C2   N3   C3   C4   180.00  0.0  0
 43S  CONST_08  C10  C11  C12  C5     0.00  0.0  0
 43S  CONST_09  C    N4   C4   C5   180.00  0.0  0
 43S  CONST_10  C1   C3   C4   C5   180.00  0.0  0
 43S  CONST_11  N3   C3   C4   C5     0.00  0.0  0
 43S  CONST_12  C10  C9   C6   C5     0.00  0.0  0
 43S  CONST_13  C8   C9   C6   C5   180.00  0.0  0
 43S  CONST_14  C7   O    C6   C5   180.00  0.0  0
 43S  CONST_15  C11  C12  C5   C6     0.00  0.0  0
 43S  CONST_16  N4   C4   C5   C6     0.00  0.0  0
 43S  CONST_17  C3   C4   C5   C6   180.00  0.0  0
 43S  CONST_18  C11  C10  C9   C6     0.00  0.0  0
 43S  CONST_19  C7   C8   C9   C6     0.00  0.0  0
 43S  CONST_20  C8   C7   O    C6     0.00  0.0  0
 43S  CONST_21  C8   C9   C10  C11  180.00  0.0  0
 43S  CONST_22  C9   C6   O    C7     0.00  0.0  0
 43S  CONST_23  C10  C9   C8   C7   180.00  0.0  0
 43S  CONST_24  O    C6   C9   C8     0.00  0.0  0
 43S  CONST_25  C12  C11  C10  C9     0.00  0.0  0
 43S  CONST_26  C12  C5   C6   C9     0.00  0.0  0
 43S  CONST_27  O    C7   C8   C9     0.00  0.0  0
 43S  CONST_28  O    C6   C9   C10  180.00  0.0  0
 43S  CONST_29  N4   C4   C5   C12  180.00  0.0  0
 43S  CONST_30  C3   C4   C5   C12    0.00  0.0  0
 43S  CONST_31  O    C6   C5   C12  180.00  0.0  0
 43S  CONST_32  N3   C3   C1   N1   180.00  0.0  0
 43S  CONST_33  C2   N2   C1   N1   180.00  0.0  0
 43S  CONST_34  C    N1   C1   N2   180.00  0.0  0
 43S  CONST_35  N3   C3   C1   N2     0.00  0.0  0
 43S  CONST_36  C3   N3   C2   N2     0.00  0.0  0
 43S  CONST_37  C    N4   C4   C3     0.00  0.0  0
 43S  CONST_38  C    N1   C1   C3     0.00  0.0  0
 43S  CONST_39  C2   N2   C1   C3     0.00  0.0  0
 43S  CONST_40  N4   C4   C3   N3   180.00  0.0  0
 43S  CONST_41  C1   N2   C2   N3     0.00  0.0  0
 43S  CONST_42  C1   N1   C    N4     0.00  0.0  0
 43S  CONST_43  C1   C3   C4   N4     0.00  0.0  0
 43S  CONST_44  C2   N3   C3   C1     0.00  0.0  0
 43S  CONST_45  N    C    N4   C4   180.00  0.0  0
 43S  CONST_46  BR   C11  C12  C5   180.00  0.0  0
 43S  CONST_47  BR   C11  C10  C9   180.00  0.0  0
 43S  CONST_48  C1   N1   C    N    180.00  0.0  0
 43S  CONST_49  H4   C12  C5   C4     0.00  0.0  0
 43S  CONST_50  H3   C10  C9   C6   180.00  0.0  0
 43S  CONST_51  H2   C8   C9   C6   180.00  0.0  0
 43S  CONST_52  H1   C7   O    C6   180.00  0.0  0
 43S  CONST_53  H5   N2   C1   N1     0.00  0.0  0
 43S  CONST_54  H9   C2   N3   C3   180.00  0.0  0
 43S  CONST_55  H7   N    C    N1   180.00  0.0  0

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
 43S  plan-1  C4   0.020
 43S  plan-1  C5   0.020
 43S  plan-1  C6   0.020
 43S  plan-1  C11  0.020
 43S  plan-1  C7   0.020
 43S  plan-1  C8   0.020
 43S  plan-1  C9   0.020
 43S  plan-1  C10  0.020
 43S  plan-1  C12  0.020
 43S  plan-1  BR   0.020
 43S  plan-1  O    0.020
 43S  plan-1  H1   0.020
 43S  plan-1  H2   0.020
 43S  plan-1  H3   0.020
 43S  plan-1  H4   0.020
 43S  plan-2  C4   0.020
 43S  plan-2  C5   0.020
 43S  plan-2  N1   0.020
 43S  plan-2  N2   0.020
 43S  plan-2  C3   0.020
 43S  plan-2  N3   0.020
 43S  plan-2  N4   0.020
 43S  plan-2  C    0.020
 43S  plan-2  N    0.020
 43S  plan-2  C1   0.020
 43S  plan-2  C2   0.020
 43S  plan-2  H5   0.020
 43S  plan-2  H9   0.020
 43S  plan-3  C    0.020
 43S  plan-3  N    0.020
 43S  plan-3  H7   0.020
 43S  plan-3  H8   0.020

