# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:23:14 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-[(1E)-but-3-en-1-ylidene]-7H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CCC=Nc1ncnc2nc[nH]c12
#
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
 HA8  HA8  N-[(1E)-but-3-en-1-ylidene]-7H-purin-6-amine  ligand  23  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HA8
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
 HA8  C14   C  C2    0  -0.515   5.2447   0.0242   0.8153
 HA8  C13   C  C1    0  -0.172   4.1511   0.6940   0.4748
 HA8  C12   C  CH2   0  -0.591   3.3989   0.4945  -0.8116
 HA8  C11   C  C1    0   0.038   2.0940  -0.1748  -0.5385
 HA8  N1    N  N     0  -0.438  -0.2915  -1.5948  -0.7207
 HA8  C2    C  CR16  0   0.026  -1.4576  -2.2017  -0.4837
 HA8  N3    N  N     0  -0.420  -2.5731  -1.6600  -0.0343
 HA8  C4    C  CR56  0   0.303  -2.4862  -0.3509   0.1920
 HA8  C5    C  CR56  0   0.196  -1.3115   0.3774  -0.0330
 HA8  C6    C  CR6   0   0.409  -0.1874  -0.2930  -0.4955
 HA8  N10   N  N     0  -0.399   0.9839   0.4054  -0.7452
 HA8  N7    N  NR15  0  -0.643  -1.6179   1.6623   0.3041
 HA8  C8    C  CR15  0   0.124  -2.9085   1.6547   0.6985
 HA8  N9    N  N     0  -0.456  -3.4701   0.4731   0.6504
 HA8  H14   H  H     0   0.245   5.7401   0.1982   1.7614
 HA8  H14A  H  H     0   0.242   5.6853  -0.7186   0.1609
 HA8  H13   H  H     0   0.260   3.7354   1.4287   1.1573
 HA8  H12   H  HCH2  0   0.270   3.2216   1.4486  -1.3111
 HA8  H12A  H  HCH2  0   0.275   3.9785  -0.1465  -1.4821
 HA8  H11   H  H     0   0.255   2.1503  -1.1849  -0.1251
 HA8  HN7   H  HNR5  0   0.433  -1.0147   2.4691   0.2561
 HA8  H8    H  HCR5  0   0.300  -3.3999   2.5616   1.0168
 HA8  H2    H  HCR6  0   0.259  -1.4833  -3.2656  -0.6904

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
 HA8  C14  C13   double    1.327  0.020  1.327
 HA8  C14  H14   single    0.930  0.020  1.080
 HA8  C14  H14A  single    0.930  0.020  1.080
 HA8  C13  C12   single    1.503  0.020  1.503
 HA8  C13  H13   single    0.930  0.020  1.080
 HA8  C12  C11   single    1.492  0.020  1.492
 HA8  C12  H12   single    0.970  0.020  1.090
 HA8  C12  H12A  single    0.970  0.020  1.090
 HA8  C11  N10   double    1.270  0.020  1.270
 HA8  C11  H11   single    0.930  0.020  1.080
 HA8  N1   C2    aromatic  1.336  0.020  1.336
 HA8  N1   C6    aromatic  1.325  0.020  1.325
 HA8  C2   N3    aromatic  1.319  0.020  1.319
 HA8  C2   H2    single    0.930  0.020  1.080
 HA8  N3   C4    aromatic  1.331  0.020  1.331
 HA8  C4   C5    aromatic  1.400  0.020  1.400
 HA8  C4   N9    aromatic  1.363  0.020  1.363
 HA8  C5   C6    aromatic  1.388  0.020  1.388
 HA8  C5   N7    aromatic  1.363  0.020  1.363
 HA8  C6   N10   single    1.386  0.020  1.386
 HA8  N7   C8    aromatic  1.350  0.020  1.350
 HA8  N7   HN7   single    0.860  0.020  1.020
 HA8  C8   N9    aromatic  1.309  0.020  1.309
 HA8  C8   H8    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
 HA8  H14A  C14  H14  116.88  3.000
 HA8  H14A  C14  C13  121.75  3.000
 HA8  H14   C14  C13  121.37  3.000
 HA8  H13   C13  C12  115.85  3.000
 HA8  H13   C13  C14  119.74  3.000
 HA8  C12   C13  C14  124.40  3.000
 HA8  H12A  C12  H12  108.53  3.000
 HA8  H12A  C12  C11  108.23  3.000
 HA8  H12   C12  C11  109.51  3.000
 HA8  H12A  C12  C13  109.70  3.000
 HA8  H12   C12  C13  110.91  3.000
 HA8  C11   C12  C13  109.91  3.000
 HA8  H11   C11  N10  121.94  3.000
 HA8  H11   C11  C12  116.03  3.000
 HA8  N10   C11  C12  122.01  3.000
 HA8  C6    N1   C2   119.00  3.000
 HA8  H2    C2   N3   116.61  3.000
 HA8  H2    C2   N1   115.64  3.000
 HA8  N3    C2   N1   127.75  3.000
 HA8  C4    N3   C2   113.98  3.000
 HA8  N9    C4   C5   110.20  3.000
 HA8  N9    C4   N3   127.19  3.000
 HA8  C5    C4   N3   122.61  3.000
 HA8  N7    C5   C6   136.02  3.000
 HA8  N7    C5   C4   105.19  3.000
 HA8  C6    C5   C4   118.79  3.000
 HA8  N10   C6   C5   120.06  3.000
 HA8  N10   C6   N1   122.05  3.000
 HA8  C5    C6   N1   117.87  3.000
 HA8  C6    N10  C11  118.63  3.000
 HA8  HN7   N7   C8   126.19  3.000
 HA8  HN7   N7   C5   127.43  3.000
 HA8  C8    N7   C5   106.37  3.000
 HA8  H8    C8   N9   125.01  3.000
 HA8  H8    C8   N7   121.12  3.000
 HA8  N9    C8   N7   113.87  3.000
 HA8  C8    N9   C4   104.38  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
 HA8  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 HA8  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 HA8  CONST_03  N7   C5   C6   N1    180.00   0.0  0
 HA8  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 HA8  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 HA8  CONST_06  N9   C4   N3   C2    180.00   0.0  0
 HA8  CONST_07  C6   N1   C2   N3      0.00   0.0  0
 HA8  CONST_08  C6   C5   C4   N3      0.00   0.0  0
 HA8  CONST_09  N7   C5   C4   N3    180.00   0.0  0
 HA8  CONST_10  C8   N9   C4   N3    180.00   0.0  0
 HA8  CONST_11  C8   N7   C5   C4      0.00   0.0  0
 HA8  CONST_12  N7   C8   N9   C4      0.00   0.0  0
 HA8  CONST_13  C8   N9   C4   C5      0.00   0.0  0
 HA8  CONST_14  N9   C8   N7   C5      0.00   0.0  0
 HA8  CONST_15  N9   C4   C5   C6    180.00   0.0  0
 HA8  CONST_16  C8   N7   C5   C6    180.00   0.0  0
 HA8  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 HA8  CONST_18  N10  C6   N1   C2    180.00   0.0  0
 HA8  CONST_19  N10  C6   C5   C4    180.00   0.0  0
 HA8  CONST_20  N7   C5   C6   N10     0.00   0.0  0
 HA8  CONST_21  H2   C2   N3   C4    180.00   0.0  0
 HA8  CONST_22  HN7  N7   C5   C4    180.00   0.0  0
 HA8  CONST_23  H8   C8   N9   C4    180.00   0.0  0
 HA8  Var_01    N1   C6   N10  C11   -35.34  30.0  1
 HA8  Var_02    H11  C11  N10  C6     -3.07   0.0  2
 HA8  Var_03    C11  C12  C13  C14   109.19  30.0  3
 HA8  Var_04    N10  C11  C12  C13   114.90  30.0  3
 HA8  Var_05    H14  C14  C13  C12  -179.16   0.0  2

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
 HA8  plan-1  N1    0.020
 HA8  plan-1  C2    0.020
 HA8  plan-1  N3    0.020
 HA8  plan-1  C4    0.020
 HA8  plan-1  C5    0.020
 HA8  plan-1  C6    0.020
 HA8  plan-1  N10   0.020
 HA8  plan-1  N7    0.020
 HA8  plan-1  C8    0.020
 HA8  plan-1  N9    0.020
 HA8  plan-1  HN7   0.020
 HA8  plan-1  H8    0.020
 HA8  plan-1  H2    0.020
 HA8  plan-2  C14   0.020
 HA8  plan-2  C13   0.020
 HA8  plan-2  C12   0.020
 HA8  plan-2  H14   0.020
 HA8  plan-2  H14A  0.020
 HA8  plan-2  H13   0.020
 HA8  plan-3  C12   0.020
 HA8  plan-3  C11   0.020
 HA8  plan-3  C6    0.020
 HA8  plan-3  N10   0.020
 HA8  plan-3  H11   0.020

