# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:30:03 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23
#
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
 43U  43U  6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine  ligand  29  19  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_43U
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
 43U  C4   C   CR6   0  -0.131  -2.2277  -0.4448  -0.9934
 43U  C5   C   CR16  0  -0.236  -0.9496   0.0844  -0.9003
 43U  C6   C   CR6   0  -0.064   0.0865  -0.6752  -0.3726
 43U  C11  C   CR15  0   0.101   1.6987   3.0144   1.2696
 43U  C7   C   CR6   0   0.218   1.4407  -0.0879  -0.3125
 43U  C8   C   CR56  0   0.031   1.6778   1.1484   0.2791
 43U  C9   C   CR56  0   0.497   3.0070   1.5903   0.2467
 43U  C10  C   CR6   0   0.519   3.6818  -0.2182  -0.8290
 43U  N1   N   NH2   0  -0.827   4.6547  -0.9285  -1.4460
 43U  N2   N   N     0  -0.468   2.4482  -0.7515  -0.8583
 43U  C3   C   CR16  0  -0.214  -2.4882  -1.7284  -0.5483
 43U  N3   N   NR15  0  -0.655   2.9911   2.7877   0.8857
 43U  BR   BR  BR    0  -0.051  -3.6181   0.5972  -1.7332
 43U  C2   C   CR16  0  -0.383  -1.4638  -2.4877  -0.0013
 43U  C1   C   CR6   0   0.376  -0.1726  -1.9736   0.0967
 43U  O    O   O2    0  -0.451   0.8530  -2.6321   0.6480
 43U  C    C   CH3   0  -0.441   0.6319  -3.9272   1.1753
 43U  N    N   N     0  -0.471   4.0289   0.9518  -0.2877
 43U  N4   N   N     0  -0.441   0.8827   2.0638   0.9304
 43U  H1   H   HCR6  0   0.279  -0.7403   1.0853  -1.2536
 43U  H3   H   HNH2  0   0.392   4.4738  -1.8972  -1.6444
 43U  H4   H   HNH2  0   0.392   5.6116  -0.6834  -1.2587
 43U  H5   H   HCR6  0   0.286  -3.4807  -2.1536  -0.6133
 43U  H6   H   HNR5  0   0.425   3.7793   3.3931   1.0569
 43U  H7   H   HCR6  0   0.295  -1.6981  -3.4821   0.3512
 43U  H8   H   HCH3  0   0.264   1.5849  -4.2573   1.5802
 43U  H9   H   HCH3  0   0.233  -0.1091  -3.9206   1.9785
 43U  H10  H   HCH3  0   0.234   0.3145  -4.6325   0.4035
 43U  H2   H   HCR5  0   0.291   1.4255   3.9113   1.8044

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
 43U  BR   C4   single    1.889  0.020  1.889
 43U  N1   C10  single    1.353  0.020  1.353
 43U  C10  N2   aromatic  1.344  0.020  1.344
 43U  C10  N    aromatic  1.335  0.020  1.335
 43U  C5   C4   aromatic  1.386  0.020  1.386
 43U  C5   C6   aromatic  1.389  0.020  1.389
 43U  N2   C7   aromatic  1.324  0.020  1.324
 43U  C4   C3   aromatic  1.383  0.020  1.383
 43U  N    C9   aromatic  1.318  0.020  1.318
 43U  C7   C6   single    1.477  0.020  1.477
 43U  C7   C8   aromatic  1.391  0.020  1.391
 43U  C6   C1   aromatic  1.405  0.020  1.405
 43U  C3   C2   aromatic  1.387  0.020  1.387
 43U  C9   C8   aromatic  1.401  0.020  1.401
 43U  C9   N3   aromatic  1.357  0.020  1.357
 43U  C8   N4   aromatic  1.376  0.020  1.376
 43U  N3   C11  aromatic  1.367  0.020  1.367
 43U  C1   C2   aromatic  1.393  0.020  1.393
 43U  C1   O    single    1.338  0.020  1.338
 43U  N4   C11  aromatic  1.298  0.020  1.298
 43U  O    C    single    1.416  0.020  1.416
 43U  C5   H1   single    0.930  0.020  1.080
 43U  C11  H2   single    0.930  0.020  1.080
 43U  N1   H3   single    0.890  0.020  1.040
 43U  N1   H4   single    0.890  0.020  1.040
 43U  C3   H5   single    0.930  0.020  1.080
 43U  N3   H6   single    0.860  0.020  1.020
 43U  C2   H7   single    0.930  0.020  1.080
 43U  C    H8   single    0.970  0.020  1.090
 43U  C    H9   single    0.970  0.020  1.090
 43U  C    H10  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
 43U  BR   C4   C3   119.96  3.000
 43U  C3   C4   C5   120.41  3.000
 43U  BR   C4   C5   119.63  3.000
 43U  H1   C5   C6   119.06  3.000
 43U  H1   C5   C4   120.63  3.000
 43U  C6   C5   C4   120.30  3.000
 43U  C1   C6   C7   121.53  3.000
 43U  C1   C6   C5   119.66  3.000
 43U  C7   C6   C5   118.81  3.000
 43U  H2   C11  N4   125.37  3.000
 43U  H2   C11  N3   121.08  3.000
 43U  N4   C11  N3   113.55  3.000
 43U  N2   C7   C8   119.41  3.000
 43U  C8   C7   C6   121.79  3.000
 43U  N2   C7   C6   118.78  3.000
 43U  N4   C8   C9   110.44  3.000
 43U  N4   C8   C7   133.95  3.000
 43U  C9   C8   C7   115.60  3.000
 43U  N    C9   N3   128.84  3.000
 43U  N3   C9   C8   104.85  3.000
 43U  N    C9   C8   126.31  3.000
 43U  N    C10  N2   126.52  3.000
 43U  N    C10  N1   117.25  3.000
 43U  N2   C10  N1   116.20  3.000
 43U  H4   N1   H3   116.29  3.000
 43U  H4   N1   C10  118.12  3.000
 43U  H3   N1   C10  117.80  3.000
 43U  C10  N2   C7   119.37  3.000
 43U  H5   C3   C2   119.08  3.000
 43U  H5   C3   C4   121.21  3.000
 43U  C2   C3   C4   119.71  3.000
 43U  H6   N3   C9   126.90  3.000
 43U  H6   N3   C11  126.27  3.000
 43U  C9   N3   C11  106.83  3.000
 43U  H7   C2   C1   121.17  3.000
 43U  H7   C2   C3   118.17  3.000
 43U  C1   C2   C3   120.66  3.000
 43U  O    C1   C2   123.91  3.000
 43U  O    C1   C6   116.82  3.000
 43U  C2   C1   C6   119.25  3.000
 43U  C    O    C1   118.95  3.000
 43U  H10  C    H9   109.04  3.000
 43U  H10  C    H8   108.77  3.000
 43U  H9   C    H8   108.82  3.000
 43U  H10  C    O    111.89  3.000
 43U  H9   C    O    111.96  3.000
 43U  H8   C    O    106.24  3.000
 43U  C10  N    C9   112.78  3.000
 43U  C8   N4   C11  104.34  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
 43U  CONST_01  C7   C6   C5   C4    180.00   0.0  0
 43U  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 43U  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 43U  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 43U  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 43U  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 43U  CONST_09  C10  N2   C7   C6    180.00   0.0  0
 43U  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 43U  CONST_11  N4   C8   C7   C6      0.00   0.0  0
 43U  CONST_12  C3   C2   C1   C6      0.00   0.0  0
 43U  CONST_13  N    C9   N3   C11   180.00   0.0  0
 43U  CONST_14  C8   C9   N3   C11     0.00   0.0  0
 43U  CONST_15  C7   C8   N4   C11   180.00   0.0  0
 43U  CONST_16  C9   C8   N4   C11     0.00   0.0  0
 43U  CONST_17  N    C10  N2   C7      0.00   0.0  0
 43U  CONST_18  C2   C1   C6   C7    180.00   0.0  0
 43U  CONST_19  N    C9   C8   C7      0.00   0.0  0
 43U  CONST_20  N3   C9   C8   C7    180.00   0.0  0
 43U  CONST_21  C10  N2   C7   C8      0.00   0.0  0
 43U  CONST_23  C10  N    C9   C8      0.00   0.0  0
 43U  CONST_24  N3   C11  N4   C8      0.00   0.0  0
 43U  CONST_25  N2   C10  N    C9      0.00   0.0  0
 43U  CONST_26  N2   C7   C8   C9      0.00   0.0  0
 43U  CONST_27  N4   C11  N3   C9      0.00   0.0  0
 43U  CONST_28  N3   C9   N    C10   180.00   0.0  0
 43U  CONST_30  N4   C8   C7   N2    180.00   0.0  0
 43U  CONST_31  N4   C8   C9   N3      0.00   0.0  0
 43U  CONST_32  N4   C8   C9   N     180.00   0.0  0
 43U  CONST_33  O    C1   C6   C5    180.00   0.0  0
 43U  CONST_34  BR   C4   C5   C6    180.00   0.0  0
 43U  CONST_35  N1   C10  N2   C7    180.00   0.0  0
 43U  CONST_36  O    C1   C6   C7      0.00   0.0  0
 43U  CONST_37  N1   C10  N    C9    180.00   0.0  0
 43U  CONST_38  O    C1   C2   C3    180.00   0.0  0
 43U  CONST_39  C2   C3   C4   BR    180.00   0.0  0
 43U  CONST_40  H7   C2   C3   C4    180.00   0.0  0
 43U  CONST_41  H5   C3   C4   C5    180.00   0.0  0
 43U  CONST_42  H1   C5   C6   C7      0.00   0.0  0
 43U  CONST_43  H6   N3   C9   C8    180.00   0.0  0
 43U  CONST_44  H2   C11  N4   C8    180.00   0.0  0
 43U  CONST_46  H4   N1   C10  N2    180.00   0.0  0
 43U  Var_01    H8   C    O    C1   -179.05  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
 43U  plan-1  C4   0.020
 43U  plan-1  C5   0.020
 43U  plan-1  C6   0.020
 43U  plan-1  C7   0.020
 43U  plan-1  C3   0.020
 43U  plan-1  BR   0.020
 43U  plan-1  C2   0.020
 43U  plan-1  C1   0.020
 43U  plan-1  O    0.020
 43U  plan-1  H1   0.020
 43U  plan-1  H5   0.020
 43U  plan-1  H7   0.020
 43U  plan-2  C6   0.020
 43U  plan-2  C11  0.020
 43U  plan-2  C7   0.020
 43U  plan-2  C8   0.020
 43U  plan-2  C9   0.020
 43U  plan-2  C10  0.020
 43U  plan-2  N1   0.020
 43U  plan-2  N2   0.020
 43U  plan-2  N3   0.020
 43U  plan-2  N    0.020
 43U  plan-2  N4   0.020
 43U  plan-2  H6   0.020
 43U  plan-2  H2   0.020
 43U  plan-3  C10  0.020
 43U  plan-3  N1   0.020
 43U  plan-3  H3   0.020
 43U  plan-3  H4   0.020

