# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:32:24 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 6-(azetidin-1-yl)-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(C1)c2ncnc3[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
 K1D  K1D  6-(azetidin-1-yl)-9H-purine  ligand  22  13  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K1D
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
 K1D  N1  N  N     0  -0.485   0.3464  -1.8091  -0.2554
 K1D  N3  N  NR15  0  -0.647  -2.9076   0.4696   0.1065
 K1D  C4  C  CR16  0   0.038  -0.8597  -2.3412  -0.4276
 K1D  C5  C  CR56  0   0.465  -1.9242  -0.4548  -0.0575
 K1D  C6  C  CR15  0   0.105  -2.2974   1.6514   0.3994
 K1D  C7  C  CR56  0  -0.012  -0.7414   0.2454   0.1505
 K1D  N   N  N     0  -0.474   1.6581   0.0054   0.2207
 K1D  C   C  C     0  -0.535   3.5815   0.8122   0.2199
 K1D  C1  C  C     0  -0.249   2.9659  -0.5847  -0.0085
 K1D  C2  C  C     0  -0.243   2.1505   1.3666   0.3748
 K1D  C3  C  CR6   0   0.478   0.4470  -0.5048   0.0392
 K1D  N2  N  N     0  -0.452  -2.0396  -1.7508  -0.3512
 K1D  N4  N  N     0  -0.443  -0.9991   1.5625   0.4349
 K1D  H1  H  HNR5  0   0.424  -3.9018   0.3133   0.0402
 K1D  H2  H  HCR6  0   0.248  -0.8707  -3.4005  -0.6640
 K1D  H3  H  HCR5  0   0.288  -2.8679   2.5496   0.5796
 K1D  H4  H  H     0   0.259   4.1939   0.8914   1.1151
 K1D  H5  H  H     0   0.259   4.1381   1.2135  -0.6235
 K1D  H6  H  H     0   0.244   3.2409  -1.3535   0.7155
 K1D  H7  H  H     0   0.242   3.0900  -0.9898  -1.0151
 K1D  H8  H  H     0   0.243   1.8268   2.0417  -0.4194
 K1D  H9  H  H     0   0.245   1.9125   1.8187   1.3385

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
 K1D  C   C1  single    1.544  0.020  1.544
 K1D  C   C2  single    1.542  0.020  1.542
 K1D  C1  N   single    1.453  0.020  1.453
 K1D  C2  N   single    1.456  0.020  1.456
 K1D  N   C3  single    1.327  0.020  1.327
 K1D  C3  C7  aromatic  1.410  0.020  1.410
 K1D  C3  N1  aromatic  1.341  0.020  1.341
 K1D  N4  C7  aromatic  1.372  0.020  1.372
 K1D  N4  C6  aromatic  1.302  0.020  1.302
 K1D  C7  C5  aromatic  1.390  0.020  1.390
 K1D  N1  C4  aromatic  1.329  0.020  1.329
 K1D  C6  N3  aromatic  1.362  0.020  1.362
 K1D  C5  N3  aromatic  1.360  0.020  1.360
 K1D  C5  N2  aromatic  1.334  0.020  1.334
 K1D  C4  N2  aromatic  1.322  0.020  1.322
 K1D  N3  H1  single    0.860  0.020  1.020
 K1D  C4  H2  single    0.930  0.020  1.080
 K1D  C6  H3  single    0.930  0.020  1.080
 K1D  C   H4  single    0.970  0.020  1.090
 K1D  C   H5  single    0.970  0.020  1.090
 K1D  C1  H6  single    0.970  0.020  1.090
 K1D  C1  H7  single    0.970  0.020  1.090
 K1D  C2  H8  single    0.970  0.020  1.090
 K1D  C2  H9  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
 K1D  C3  N1  C4  119.07  3.000
 K1D  H1  N3  C6  126.18  3.000
 K1D  H1  N3  C5  126.84  3.000
 K1D  C6  N3  C5  106.97  3.000
 K1D  H2  C4  N2  116.07  3.000
 K1D  H2  C4  N1  115.35  3.000
 K1D  N2  C4  N1  128.58  3.000
 K1D  N2  C5  C7  126.58  3.000
 K1D  N2  C5  N3  128.66  3.000
 K1D  C7  C5  N3  104.77  3.000
 K1D  H3  C6  N4  125.41  3.000
 K1D  H3  C6  N3  121.42  3.000
 K1D  N4  C6  N3  113.17  3.000
 K1D  N4  C7  C3  133.28  3.000
 K1D  N4  C7  C5  110.78  3.000
 K1D  C3  C7  C5  115.94  3.000
 K1D  C3  N   C2  133.06  3.000
 K1D  C3  N   C1  130.09  3.000
 K1D  C2  N   C1   95.28  3.000
 K1D  H5  C   H4  108.87  3.000
 K1D  H5  C   C2  114.85  3.000
 K1D  H4  C   C2  114.43  3.000
 K1D  H5  C   C1  115.05  3.000
 K1D  H4  C   C1  114.34  3.000
 K1D  C2  C   C1   88.29  3.000
 K1D  H7  C1  H6  108.76  3.000
 K1D  H7  C1  C   115.26  3.000
 K1D  H6  C1  C   116.04  3.000
 K1D  H7  C1  N   113.47  3.000
 K1D  H6  C1  N   114.10  3.000
 K1D  C   C1  N    88.17  3.000
 K1D  H9  C2  H8  108.77  3.000
 K1D  H9  C2  C   116.11  3.000
 K1D  H8  C2  C   115.11  3.000
 K1D  H9  C2  N   114.03  3.000
 K1D  H8  C2  N   113.64  3.000
 K1D  C   C2  N    88.11  3.000
 K1D  N   C3  C7  123.65  3.000
 K1D  C7  C3  N1  118.14  3.000
 K1D  N   C3  N1  118.20  3.000
 K1D  C5  N2  C4  111.69  3.000
 K1D  C7  N4  C6  104.31  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
 K1D  CONST_01  N4  C7  C3  N1  180.00   0.0  0
 K1D  CONST_02  C5  C7  C3  N1    0.00   0.0  0
 K1D  CONST_03  C5  N2  C4  N1    0.00   0.0  0
 K1D  CONST_04  C7  N4  C6  N3    0.00   0.0  0
 K1D  CONST_05  C3  C7  C5  N3  180.00   0.0  0
 K1D  CONST_06  N4  C7  C5  N3    0.00   0.0  0
 K1D  CONST_07  C4  N2  C5  N3  180.00   0.0  0
 K1D  CONST_08  C7  C3  N1  C4    0.00   0.0  0
 K1D  CONST_09  C7  C5  N2  C4    0.00   0.0  0
 K1D  CONST_10  C6  N4  C7  C5    0.00   0.0  0
 K1D  CONST_11  N4  C6  N3  C5    0.00   0.0  0
 K1D  CONST_12  C3  C7  N4  C6  180.00   0.0  0
 K1D  CONST_13  C7  C5  N3  C6    0.00   0.0  0
 K1D  CONST_14  N2  C5  N3  C6  180.00   0.0  0
 K1D  CONST_15  N2  C5  C7  C3    0.00   0.0  0
 K1D  CONST_16  N2  C4  N1  C3    0.00   0.0  0
 K1D  CONST_17  N4  C7  C5  N2  180.00   0.0  0
 K1D  CONST_18  N   C3  N1  C4  180.00   0.0  0
 K1D  CONST_19  N   C3  C7  C5  180.00   0.0  0
 K1D  CONST_20  N4  C7  C3  N     0.00   0.0  0
 K1D  CONST_21  H3  C6  N3  C5  180.00   0.0  0
 K1D  CONST_22  H2  C4  N2  C5  180.00   0.0  0
 K1D  CONST_23  H1  N3  C5  C7  180.00   0.0  0
 K1D  Var_01    C1  N   C3  N1    8.70  30.0  3
 K1D  Var_02    C2  C   C1  N    -2.81  30.0  1

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
 K1D  plan-1  N1  0.020
 K1D  plan-1  N3  0.020
 K1D  plan-1  C4  0.020
 K1D  plan-1  C5  0.020
 K1D  plan-1  C6  0.020
 K1D  plan-1  C7  0.020
 K1D  plan-1  N   0.020
 K1D  plan-1  C3  0.020
 K1D  plan-1  N2  0.020
 K1D  plan-1  N4  0.020
 K1D  plan-1  H1  0.020
 K1D  plan-1  H2  0.020
 K1D  plan-1  H3  0.020

