# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:00:58 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: 3H-imidazo[2,1-i]purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cnc2c1ncn3ccnc23
#
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
 EA1  EA1  '3H-imidazo[2,1-i]purine  '  ligand  17  12  .  2022-09-15  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_EA1
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
 EA1  N7   N  N     0  -0.437   1.5653  -0.0088  -1.6396
 EA1  C8   C  CR15  0   0.133   0.9253   0.0033  -2.7795
 EA1  C5   C  CR56  0   0.031   0.5811  -0.0131  -0.6998
 EA1  C4   C  CR56  0   0.445  -0.6698  -0.0087  -1.2941
 EA1  N3   N  N     0  -0.411  -1.8672  -0.0192  -0.6788
 EA1  N9   N  NR15  0  -0.621  -0.4198   0.0026  -2.6322
 EA1  C6   C  CR56  0   0.491   0.6126  -0.0101   0.7125
 EA1  N6   N  N     0  -0.457   1.5668  -0.0084   1.6030
 EA1  C11  C  CR15  0  -0.182   0.9297   0.0077   2.8104
 EA1  N1   N  N     0  -0.524  -0.6465  -0.0002   1.3127
 EA1  C10  C  CR15  0  -0.071  -0.4228   0.0172   2.6732
 EA1  C2   C  CR16  0   0.162  -1.8162  -0.0159   0.6083
 EA1  H8   H  HCR5  0   0.265   1.3881   0.0115  -3.7529
 EA1  HN9  H  HNR5  0   0.402  -1.1002   0.0113  -3.3722
 EA1  H11  H  HCR5  0   0.239   1.4809   0.0086   3.7372
 EA1  H10  H  HCR5  0   0.273  -1.2169   0.0255   3.3976
 EA1  H2   H  HCR6  0   0.262  -2.7270  -0.0148   1.1922

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
 EA1  N7   C8   aromatic  1.307  0.020  1.307
 EA1  N7   C5   aromatic  1.361  0.020  1.361
 EA1  C8   N9   aromatic  1.353  0.020  1.353
 EA1  C8   H8   single    0.930  0.020  1.080
 EA1  C5   C4   aromatic  1.385  0.020  1.385
 EA1  C5   C6   aromatic  1.413  0.020  1.413
 EA1  C4   N3   aromatic  1.346  0.020  1.346
 EA1  C4   N9   aromatic  1.361  0.020  1.361
 EA1  N3   C2   aromatic  1.288  0.020  1.288
 EA1  N9   HN9  single    0.860  0.020  1.020
 EA1  C6   N6   aromatic  1.305  0.020  1.305
 EA1  C6   N1   aromatic  1.395  0.020  1.395
 EA1  N6   C11  aromatic  1.365  0.020  1.365
 EA1  C11  C10  aromatic  1.359  0.020  1.359
 EA1  C11  H11  single    0.930  0.020  1.080
 EA1  N1   C10  aromatic  1.379  0.020  1.379
 EA1  N1   C2   aromatic  1.366  0.020  1.366
 EA1  C10  H10  single    0.930  0.020  1.080
 EA1  C2   H2   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
 EA1  C5   N7   C8   104.37  3.000
 EA1  H8   C8   N9   121.68  3.000
 EA1  H8   C8   N7   125.26  3.000
 EA1  N9   C8   N7   113.06  3.000
 EA1  C6   C5   C4   116.69  3.000
 EA1  C6   C5   N7   132.40  3.000
 EA1  C4   C5   N7   110.91  3.000
 EA1  N9   C4   N3   127.79  3.000
 EA1  N9   C4   C5   104.83  3.000
 EA1  N3   C4   C5   127.39  3.000
 EA1  C2   N3   C4   114.93  3.000
 EA1  HN9  N9   C4   126.82  3.000
 EA1  HN9  N9   C8   126.35  3.000
 EA1  C4   N9   C8   106.83  3.000
 EA1  N1   C6   N6   111.49  3.000
 EA1  N1   C6   C5   114.21  3.000
 EA1  N6   C6   C5   134.29  3.000
 EA1  C11  N6   C6   105.20  3.000
 EA1  H11  C11  C10  126.54  3.000
 EA1  H11  C11  N6   121.44  3.000
 EA1  C10  C11  N6   112.03  3.000
 EA1  C2   N1   C10  130.40  3.000
 EA1  C2   N1   C6   123.45  3.000
 EA1  C10  N1   C6   106.15  3.000
 EA1  H10  C10  N1   123.03  3.000
 EA1  H10  C10  C11  131.84  3.000
 EA1  N1   C10  C11  105.13  3.000
 EA1  H2   C2   N1   116.27  3.000
 EA1  H2   C2   N3   120.40  3.000
 EA1  N1   C2   N3   123.33  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
 EA1  CONST_01  C4   N9   C8   N7     0.00  0.0  0
 EA1  CONST_02  N3   C4   C5   N7   180.00  0.0  0
 EA1  CONST_03  N9   C4   C5   N7     0.00  0.0  0
 EA1  CONST_04  N6   C6   C5   N7     0.00  0.0  0
 EA1  CONST_05  N1   C6   C5   N7   180.00  0.0  0
 EA1  CONST_06  C4   C5   N7   C8     0.00  0.0  0
 EA1  CONST_07  C6   C5   N7   C8   180.00  0.0  0
 EA1  CONST_08  C5   C4   N9   C8     0.00  0.0  0
 EA1  CONST_09  N3   C4   N9   C8   180.00  0.0  0
 EA1  CONST_10  N9   C8   N7   C5     0.00  0.0  0
 EA1  CONST_11  C2   N3   C4   C5     0.00  0.0  0
 EA1  CONST_12  C11  N6   C6   C5   180.00  0.0  0
 EA1  CONST_13  C10  N1   C6   C5   180.00  0.0  0
 EA1  CONST_14  C2   N1   C6   C5     0.00  0.0  0
 EA1  CONST_15  N6   C6   C5   C4   180.00  0.0  0
 EA1  CONST_16  N1   C6   C5   C4     0.00  0.0  0
 EA1  CONST_17  N1   C2   N3   C4     0.00  0.0  0
 EA1  CONST_18  C6   C5   C4   N3     0.00  0.0  0
 EA1  CONST_19  C6   N1   C2   N3     0.00  0.0  0
 EA1  CONST_20  C10  N1   C2   N3   180.00  0.0  0
 EA1  CONST_21  C6   C5   C4   N9   180.00  0.0  0
 EA1  CONST_22  C2   N3   C4   N9   180.00  0.0  0
 EA1  CONST_23  C10  C11  N6   C6     0.00  0.0  0
 EA1  CONST_24  C11  C10  N1   C6     0.00  0.0  0
 EA1  CONST_25  C10  N1   C6   N6     0.00  0.0  0
 EA1  CONST_26  C2   N1   C6   N6   180.00  0.0  0
 EA1  CONST_27  N1   C10  C11  N6     0.00  0.0  0
 EA1  CONST_28  N1   C6   N6   C11    0.00  0.0  0
 EA1  CONST_29  C2   N1   C10  C11  180.00  0.0  0
 EA1  CONST_30  HN9  N9   C8   N7   180.00  0.0  0
 EA1  CONST_31  H8   C8   N7   C5   180.00  0.0  0
 EA1  CONST_32  H2   C2   N3   C4   180.00  0.0  0
 EA1  CONST_33  H11  C11  N6   C6   180.00  0.0  0
 EA1  CONST_34  H10  C10  N1   C6   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
 EA1  plan-1  N7   0.020
 EA1  plan-1  C8   0.020
 EA1  plan-1  C5   0.020
 EA1  plan-1  C4   0.020
 EA1  plan-1  N3   0.020
 EA1  plan-1  N9   0.020
 EA1  plan-1  C6   0.020
 EA1  plan-1  N6   0.020
 EA1  plan-1  C11  0.020
 EA1  plan-1  N1   0.020
 EA1  plan-1  C10  0.020
 EA1  plan-1  C2   0.020
 EA1  plan-1  H8   0.020
 EA1  plan-1  HN9  0.020
 EA1  plan-1  H11  0.020
 EA1  plan-1  H10  0.020
 EA1  plan-1  H2   0.020

