# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:11:13 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 9-ethyl-8-methyl-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c(C)nc2c(N)ncnc12
#
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
 JY8  JY8  9-ethyl-8-methyl-purin-6-amine  ligand  24  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JY8
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
 JY8  C4   C  CR56  0   0.479   0.0013  -0.5518   0.1721
 JY8  C5   C  CR56  0   0.002  -0.7502   0.5991  -0.0051
 JY8  C2   C  CR16  0   0.033  -1.7795  -1.8361   0.1198
 JY8  N1   N  N     0  -0.473  -2.6238  -0.8220  -0.0527
 JY8  C6   C  CR6   0   0.434  -2.1388   0.4232  -0.1221
 JY8  C8   C  CR5   0   0.435   1.2664   1.2378   0.1382
 JY8  C81  C  CH3   0  -0.765   2.4989   2.0610   0.1892
 JY8  C92  C  CH3   0  -0.661   2.9728  -1.4674  -0.9439
 JY8  N3   N  N     0  -0.459  -0.4637  -1.7978   0.2399
 JY8  N6   N  NH2   0  -0.819  -2.9836   1.4422  -0.3197
 JY8  N7   N  N     0  -0.470   0.0572   1.7055  -0.0235
 JY8  N9   N  NR5   0  -0.517   1.2921  -0.1277   0.2694
 JY8  H1   H  HCR6  0   0.247  -2.2356  -2.8195   0.1684
 JY8  H2   H  HCH3  0   0.263   3.1902   1.8058  -0.6157
 JY8  H3   H  HCH3  0   0.274   2.2351   3.1107   0.0893
 JY8  H4   H  HCH3  0   0.266   3.0314   1.9311   1.1324
 JY8  H5   H  HCH2  0   0.269   2.1723  -1.8276   1.0283
 JY8  H6   H  HCH2  0   0.269   3.2258  -0.4316   0.9364
 JY8  H7   H  HCH3  0   0.238   2.2106  -2.0351  -1.4770
 JY8  H8   H  HCH3  0   0.234   3.2830  -0.6338  -1.5743
 JY8  H9   H  HCH3  0   0.244   3.8357  -2.1157  -0.7957
 JY8  H10  H  HNH2  0   0.399  -3.9751   1.2814  -0.2776
 JY8  H11  H  HNH2  0   0.407  -2.6610   2.3915  -0.2538
 JY8  C91  C  CH2   0  -0.327   2.4561  -0.9843   0.4000

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
 JY8  N6   C6   single    1.338  0.020  1.338
 JY8  C6   N1   aromatic  1.338  0.020  1.338
 JY8  C6   C5   aromatic  1.405  0.020  1.405
 JY8  N1   C2   aromatic  1.331  0.020  1.331
 JY8  N7   C5   aromatic  1.370  0.020  1.370
 JY8  N7   C8   aromatic  1.307  0.020  1.307
 JY8  C5   C4   aromatic  1.386  0.020  1.386
 JY8  C2   N3   aromatic  1.322  0.020  1.322
 JY8  C8   C81  single    1.483  0.020  1.483
 JY8  C8   N9   aromatic  1.372  0.020  1.372
 JY8  C92  C91  single    1.519  0.020  1.519
 JY8  C4   N3   aromatic  1.332  0.020  1.332
 JY8  C4   N9   aromatic  1.362  0.020  1.362
 JY8  N9   C91  single    1.451  0.020  1.451
 JY8  C2   H1   single    0.930  0.020  1.080
 JY8  C81  H2   single    0.970  0.020  1.090
 JY8  C81  H3   single    0.970  0.020  1.090
 JY8  C81  H4   single    0.970  0.020  1.090
 JY8  C91  H5   single    0.970  0.020  1.090
 JY8  C91  H6   single    0.970  0.020  1.090
 JY8  C92  H7   single    0.970  0.020  1.090
 JY8  C92  H8   single    0.970  0.020  1.090
 JY8  C92  H9   single    0.970  0.020  1.090
 JY8  N6   H10  single    0.860  0.020  1.020
 JY8  N6   H11  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
 JY8  N9   C4   N3   128.21  3.000
 JY8  N9   C4   C5   105.33  3.000
 JY8  N3   C4   C5   126.45  3.000
 JY8  N7   C5   C6   133.06  3.000
 JY8  N7   C5   C4   110.67  3.000
 JY8  C6   C5   C4   116.27  3.000
 JY8  H1   C2   N3   116.15  3.000
 JY8  H1   C2   N1   115.45  3.000
 JY8  N3   C2   N1   128.40  3.000
 JY8  C6   N1   C2   119.07  3.000
 JY8  N6   C6   N1   119.17  3.000
 JY8  N1   C6   C5   118.07  3.000
 JY8  N6   C6   C5   122.75  3.000
 JY8  N9   C8   N7   112.67  3.000
 JY8  N9   C8   C81  122.25  3.000
 JY8  N7   C8   C81  125.08  3.000
 JY8  H4   C81  H3   108.24  3.000
 JY8  H4   C81  H2   107.50  3.000
 JY8  H3   C81  H2   108.17  3.000
 JY8  H4   C81  C8   111.67  3.000
 JY8  H3   C81  C8   109.34  3.000
 JY8  H2   C81  C8   111.79  3.000
 JY8  H9   C92  H8   107.96  3.000
 JY8  H9   C92  H7   108.09  3.000
 JY8  H8   C92  H7   108.33  3.000
 JY8  H9   C92  C91  109.78  3.000
 JY8  H8   C92  C91  111.43  3.000
 JY8  H7   C92  C91  111.14  3.000
 JY8  C2   N3   C4   111.73  3.000
 JY8  H11  N6   H10  117.71  3.000
 JY8  H11  N6   C6   120.47  3.000
 JY8  H10  N6   C6   119.65  3.000
 JY8  C8   N7   C5   104.76  3.000
 JY8  C91  N9   C8   127.67  3.000
 JY8  C91  N9   C4   125.65  3.000
 JY8  C8   N9   C4   106.57  3.000
 JY8  H6   C91  H5   107.04  3.000
 JY8  H6   C91  N9   108.17  3.000
 JY8  H5   C91  N9   107.45  3.000
 JY8  H6   C91  C92  110.91  3.000
 JY8  H5   C91  C92  110.66  3.000
 JY8  N9   C91  C92  112.39  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
 JY8  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 JY8  CONST_02  C8   N7   C5   C4      0.00   0.0  0
 JY8  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 JY8  CONST_04  N7   C8   N9   C4      0.00   0.0  0
 JY8  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 JY8  CONST_06  N9   C8   N7   C5      0.00   0.0  0
 JY8  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 JY8  CONST_08  C8   N9   C4   C5      0.00   0.0  0
 JY8  CONST_09  N9   C4   N3   C2    180.00   0.0  0
 JY8  CONST_10  N7   C5   C6   N1    180.00   0.0  0
 JY8  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 JY8  CONST_12  C8   N7   C5   C6    180.00   0.0  0
 JY8  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 JY8  CONST_14  N9   C4   C5   C6    180.00   0.0  0
 JY8  CONST_15  N3   C4   N9   C8    180.00   0.0  0
 JY8  CONST_16  N7   C5   C4   N3    180.00   0.0  0
 JY8  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 JY8  CONST_18  N6   C6   C5   C4    180.00   0.0  0
 JY8  CONST_19  C81  C8   N9   C4    180.00   0.0  0
 JY8  CONST_20  C81  C8   N7   C5    180.00   0.0  0
 JY8  CONST_21  C91  N9   C4   C5    180.00   0.0  0
 JY8  CONST_22  N6   C6   N1   C2    180.00   0.0  0
 JY8  CONST_23  N7   C8   N9   C91   180.00   0.0  0
 JY8  CONST_24  N3   C4   N9   C91     0.00   0.0  0
 JY8  CONST_25  N7   C5   C6   N6      0.00   0.0  0
 JY8  CONST_26  H1   C2   N3   C4    180.00   0.0  0
 JY8  CONST_27  H10  N6   C6   C5    180.00   0.0  0
 JY8  CONST_28  H11  N6   C6   C5      0.00   0.0  0
 JY8  Var_01    C92  C91  N9   C4     85.28  30.0  2
 JY8  Var_02    H2   C81  C8   N7   -118.74  30.0  2
 JY8  Var_03    H7   C92  C91  N9    -59.70  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
 JY8  plan-1  C4   0.020
 JY8  plan-1  C5   0.020
 JY8  plan-1  C2   0.020
 JY8  plan-1  N1   0.020
 JY8  plan-1  C6   0.020
 JY8  plan-1  C8   0.020
 JY8  plan-1  C81  0.020
 JY8  plan-1  N3   0.020
 JY8  plan-1  N6   0.020
 JY8  plan-1  N7   0.020
 JY8  plan-1  N9   0.020
 JY8  plan-1  H1   0.020
 JY8  plan-1  C91  0.020
 JY8  plan-2  C6   0.020
 JY8  plan-2  N6   0.020
 JY8  plan-2  H10  0.020
 JY8  plan-2  H11  0.020

