# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:01:11 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: 6-chloro-9H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Cl)c2nc[nH]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
 6GU  6GU  6-chloro-9H-purin-2-amine  ligand  15  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6GU
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
 6GU  CL6   CL  CL    0  -0.082  -0.8202   2.4738   0.0333
 6GU  N1    N   N     0  -0.452  -1.5790  -0.0169  -0.0145
 6GU  C2    C   CR6   0   0.554  -1.3696  -1.3519  -0.0360
 6GU  N2    N   NH2   0  -0.822  -2.4699  -2.1236  -0.0917
 6GU  N3    N   N     0  -0.473  -0.1823  -1.9579  -0.0352
 6GU  C4    C   CR56  0   0.506   0.8319  -1.1149  -0.0176
 6GU  C5    C   CR56  0   0.107   0.7526   0.2847   0.0019
 6GU  C6    C   CR6   0   0.109  -0.5409   0.7731   0.0040
 6GU  N7    N   N     0  -0.429   2.0032   0.8471   0.0179
 6GU  C8    C   CR15  0   0.109   2.8070  -0.1723   0.0084
 6GU  N9    N   NR15  0  -0.652   2.1622  -1.3778  -0.0126
 6GU  HN2   H   HNH2  0   0.401  -3.3683  -1.7096   0.0854
 6GU  HN2A  H   HNH2  0   0.400  -2.3795  -3.1129   0.0600
 6GU  H8    H   HCR5  0   0.295   3.8848  -0.1174   0.0150
 6GU  HN9   H   HNR5  0   0.429   2.5989  -2.2873  -0.0240

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
 6GU  CL6  C6    single    1.724  0.020  1.724
 6GU  N1   C2    aromatic  1.351  0.020  1.351
 6GU  N1   C6    aromatic  1.305  0.020  1.305
 6GU  C2   N2    single    1.345  0.020  1.345
 6GU  C2   N3    aromatic  1.333  0.020  1.333
 6GU  N3   C4    aromatic  1.319  0.020  1.319
 6GU  C4   C5    aromatic  1.402  0.020  1.402
 6GU  C4   N9    aromatic  1.356  0.020  1.356
 6GU  C5   C6    aromatic  1.383  0.020  1.383
 6GU  C5   N7    aromatic  1.371  0.020  1.371
 6GU  N7   C8    aromatic  1.298  0.020  1.298
 6GU  C8   N9    aromatic  1.367  0.020  1.367
 6GU  N2   HN2   single    0.890  0.020  1.040
 6GU  N2   HN2A  single    0.890  0.020  1.040
 6GU  C8   H8    single    0.930  0.020  1.080
 6GU  N9   HN9   single    0.860  0.020  1.020

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
 6GU  C6    N1  C2   118.36  3.000
 6GU  N3    C2  N2   117.89  3.000
 6GU  N3    C2  N1   125.95  3.000
 6GU  N2    C2  N1   116.15  3.000
 6GU  HN2A  N2  HN2  117.35  3.000
 6GU  HN2A  N2  C2   119.01  3.000
 6GU  HN2   N2  C2   119.18  3.000
 6GU  C4    N3  C2   113.22  3.000
 6GU  N9    C4  C5   104.41  3.000
 6GU  N9    C4  N3   129.09  3.000
 6GU  C5    C4  N3   126.50  3.000
 6GU  N7    C5  C6   135.10  3.000
 6GU  N7    C5  C4   110.98  3.000
 6GU  C6    C5  C4   113.92  3.000
 6GU  C5    C6  N1   122.04  3.000
 6GU  C5    C6  CL6  120.01  3.000
 6GU  N1    C6  CL6  117.95  3.000
 6GU  C8    N7  C5   104.04  3.000
 6GU  H8    C8  N9   121.06  3.000
 6GU  H8    C8  N7   125.34  3.000
 6GU  N9    C8  N7   113.60  3.000
 6GU  HN9   N9  C8   126.21  3.000
 6GU  HN9   N9  C4   126.82  3.000
 6GU  C8    N9  C4   106.97  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
 6GU  CONST_01  C4    N3  C2  N1     0.00  0.0  0
 6GU  CONST_02  C4    C5  C6  N1     0.00  0.0  0
 6GU  CONST_03  N7    C5  C6  N1   180.00  0.0  0
 6GU  CONST_04  C5    C6  N1  C2     0.00  0.0  0
 6GU  CONST_05  C5    C4  N3  C2     0.00  0.0  0
 6GU  CONST_06  N9    C4  N3  C2   180.00  0.0  0
 6GU  CONST_07  C6    N1  C2  N3     0.00  0.0  0
 6GU  CONST_08  C6    C5  C4  N3     0.00  0.0  0
 6GU  CONST_09  N7    C5  C4  N3   180.00  0.0  0
 6GU  CONST_10  C8    N9  C4  N3   180.00  0.0  0
 6GU  CONST_11  C8    N7  C5  C4     0.00  0.0  0
 6GU  CONST_12  N7    C8  N9  C4     0.00  0.0  0
 6GU  CONST_13  C8    N9  C4  C5     0.00  0.0  0
 6GU  CONST_14  N9    C8  N7  C5     0.00  0.0  0
 6GU  CONST_15  N9    C4  C5  C6   180.00  0.0  0
 6GU  CONST_16  C8    N7  C5  C6   180.00  0.0  0
 6GU  CONST_17  N9    C4  C5  N7     0.00  0.0  0
 6GU  CONST_18  C2    N1  C6  CL6  180.00  0.0  0
 6GU  CONST_19  C4    C5  C6  CL6  180.00  0.0  0
 6GU  CONST_20  N7    C5  C6  CL6    0.00  0.0  0
 6GU  CONST_21  C6    N1  C2  N2   180.00  0.0  0
 6GU  CONST_22  C4    N3  C2  N2   180.00  0.0  0
 6GU  CONST_23  HN9   N9  C4  N3     0.00  0.0  0
 6GU  CONST_24  H8    C8  N9  C4   180.00  0.0  0
 6GU  CONST_25  HN2   N2  C2  N1     0.00  0.0  0
 6GU  CONST_26  HN2A  N2  C2  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
 6GU  plan-1  CL6   0.020
 6GU  plan-1  N1    0.020
 6GU  plan-1  C2    0.020
 6GU  plan-1  N2    0.020
 6GU  plan-1  N3    0.020
 6GU  plan-1  C4    0.020
 6GU  plan-1  C5    0.020
 6GU  plan-1  C6    0.020
 6GU  plan-1  N7    0.020
 6GU  plan-1  C8    0.020
 6GU  plan-1  N9    0.020
 6GU  plan-1  H8    0.020
 6GU  plan-1  HN9   0.020
 6GU  plan-2  C2    0.020
 6GU  plan-2  N2    0.020
 6GU  plan-2  HN2   0.020
 6GU  plan-2  HN2A  0.020

