# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:24:16 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C/CC=Nc1ncnc2[nH]cnc12
#
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
 301  301  N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine  ligand  26  15  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_301
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
 301  C15   C  CH3   0  -0.717   5.4760  -0.7038   0.1093
 301  C14   C  C1    0  -0.208   4.7425   0.3909   0.8107
 301  C13   C  C1    0  -0.224   3.6789   1.0643   0.3765
 301  C12   C  CH2   0  -0.602   2.9579   0.8607  -0.9290
 301  C11   C  C1    0   0.038   1.6899   0.1126  -0.6900
 301  N1    N  N     0  -0.439  -0.6446  -1.3670  -1.1206
 301  C2    C  CR16  0   0.039  -1.7647  -2.0692  -0.9511
 301  N3    N  N     0  -0.419  -2.8774  -1.6811  -0.3517
 301  C4    C  CR56  0   0.479  -2.8006  -0.4409   0.1065
 301  C5    C  CR56  0   0.031  -1.6955   0.4095  -0.0077
 301  C6    C  CR6   0   0.371  -0.5820  -0.1236  -0.6556
 301  N10   N  N     0  -0.386   0.5505   0.6454  -0.8543
 301  N7    N  N     0  -0.439  -1.9581   1.6219   0.5744
 301  C8    C  CR15  0   0.116  -3.1756   1.5044   1.0198
 301  N9    N  NR15  0  -0.644  -3.7345   0.2890   0.7689
 301  H15   H  HCH3  0   0.244   6.5192  -0.4247  -0.0526
 301  H15A  H  HCH3  0   0.244   5.4903  -1.6078   0.7216
 301  H15B  H  HCH3  0   0.238   5.0425  -0.9621  -0.8549
 301  H14   H  H     0   0.242   5.1349   0.6617   1.7862
 301  H13   H  H     0   0.251   3.2556   1.8282   1.0203
 301  H12   H  HCH2  0   0.270   2.7309   1.8213  -1.3939
 301  H12A  H  HCH2  0   0.275   3.5665   0.2810  -1.6271
 301  H11   H  H     0   0.250   1.8012  -0.9154  -0.3338
 301  H8    H  HCR5  0   0.297  -3.7246   2.2738   1.5412
 301  HN9   H  HNR5  0   0.431  -4.6624  -0.0066   1.0327
 301  H2    H  HCR6  0   0.261  -1.7596  -3.0749  -1.3557

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
 301  C15  C14   single    1.493  0.020  1.493
 301  C14  C13   double    1.332  0.020  1.332
 301  C13  C12   single    1.505  0.020  1.505
 301  C12  C11   single    1.492  0.020  1.492
 301  C11  N10   double    1.269  0.020  1.269
 301  N1   C2    aromatic  1.333  0.020  1.333
 301  N1   C6    aromatic  1.329  0.020  1.329
 301  C2   N3    aromatic  1.322  0.020  1.322
 301  N3   C4    aromatic  1.324  0.020  1.324
 301  C4   C5    aromatic  1.399  0.020  1.399
 301  C4   N9    aromatic  1.358  0.020  1.358
 301  C5   C6    aromatic  1.394  0.020  1.394
 301  C5   N7    aromatic  1.370  0.020  1.370
 301  C6   N10   single    1.383  0.020  1.383
 301  N7   C8    aromatic  1.302  0.020  1.302
 301  C8   N9    aromatic  1.361  0.020  1.361
 301  C15  H15   single    0.970  0.020  1.090
 301  C15  H15A  single    0.970  0.020  1.090
 301  C15  H15B  single    0.970  0.020  1.090
 301  C14  H14   single    0.930  0.020  1.080
 301  C13  H13   single    0.930  0.020  1.080
 301  C12  H12   single    0.970  0.020  1.090
 301  C12  H12A  single    0.970  0.020  1.090
 301  C11  H11   single    0.930  0.020  1.080
 301  C2   H2    single    0.930  0.020  1.080
 301  C8   H8    single    0.930  0.020  1.080
 301  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
 301  H15B  C15  H15A  107.79  3.000
 301  H15B  C15  H15   108.05  3.000
 301  H15A  C15  H15   106.39  3.000
 301  H15B  C15  C14   113.24  3.000
 301  H15A  C15  C14   110.50  3.000
 301  H15   C15  C14   110.59  3.000
 301  H14   C14  C13   117.10  3.000
 301  H14   C14  C15   115.31  3.000
 301  C13   C14  C15   127.60  3.000
 301  H13   C13  C12   115.02  3.000
 301  H13   C13  C14   118.31  3.000
 301  C12   C13  C14   126.66  3.000
 301  H12A  C12  H12   108.10  3.000
 301  H12A  C12  C11   108.05  3.000
 301  H12   C12  C11   109.45  3.000
 301  H12A  C12  C13   111.04  3.000
 301  H12   C12  C13   110.50  3.000
 301  C11   C12  C13   109.64  3.000
 301  H11   C11  N10   121.90  3.000
 301  H11   C11  C12   115.92  3.000
 301  N10   C11  C12   122.15  3.000
 301  C6    N1   C2    119.21  3.000
 301  H2    C2   N3    116.45  3.000
 301  H2    C2   N1    115.94  3.000
 301  N3    C2   N1    127.61  3.000
 301  C4    N3   C2    112.51  3.000
 301  N9    C4   C5    104.85  3.000
 301  N9    C4   N3    129.22  3.000
 301  C5    C4   N3    125.93  3.000
 301  N7    C5   C6    133.53  3.000
 301  N7    C5   C4    110.60  3.000
 301  C6    C5   C4    115.87  3.000
 301  N10   C6   C5    120.54  3.000
 301  N10   C6   N1    120.56  3.000
 301  C5    C6   N1    118.86  3.000
 301  C6    N10  C11   118.90  3.000
 301  C8    N7   C5    104.17  3.000
 301  H8    C8   N9    121.11  3.000
 301  H8    C8   N7    125.22  3.000
 301  N9    C8   N7    113.67  3.000
 301  HN9   N9   C8    126.24  3.000
 301  HN9   N9   C4    127.05  3.000
 301  C8    N9   C4    106.71  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
 301  CONST_01  C4   N3   C2   N1     0.00   0.0  0
 301  CONST_02  C4   C5   C6   N1     0.00   0.0  0
 301  CONST_03  N7   C5   C6   N1   180.00   0.0  0
 301  CONST_04  C5   C6   N1   C2     0.00   0.0  0
 301  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 301  CONST_06  N9   C4   N3   C2   180.00   0.0  0
 301  CONST_07  C6   N1   C2   N3     0.00   0.0  0
 301  CONST_08  C6   C5   C4   N3     0.00   0.0  0
 301  CONST_09  N7   C5   C4   N3   180.00   0.0  0
 301  CONST_10  C8   N9   C4   N3   180.00   0.0  0
 301  CONST_11  C8   N7   C5   C4     0.00   0.0  0
 301  CONST_12  N7   C8   N9   C4     0.00   0.0  0
 301  CONST_13  C8   N9   C4   C5     0.00   0.0  0
 301  CONST_14  N9   C8   N7   C5     0.00   0.0  0
 301  CONST_15  N9   C4   C5   C6   180.00   0.0  0
 301  CONST_16  C8   N7   C5   C6   180.00   0.0  0
 301  CONST_17  N9   C4   C5   N7     0.00   0.0  0
 301  CONST_18  N10  C6   N1   C2   180.00   0.0  0
 301  CONST_19  N10  C6   C5   C4   180.00   0.0  0
 301  CONST_20  N7   C5   C6   N10    0.00   0.0  0
 301  CONST_21  HN9  N9   C4   N3     0.00   0.0  0
 301  CONST_22  H2   C2   N3   C4   180.00   0.0  0
 301  CONST_23  H8   C8   N9   C4   180.00   0.0  0
 301  Var_01    N1   C6   N10  C11  -43.03  30.0  2
 301  Var_02    H11  C11  N10  C6    -4.05   0.0  2
 301  Var_03    C12  C13  C14  C15    0.74   0.0  2
 301  Var_04    C11  C12  C13  C14  103.20  30.0  3
 301  Var_05    N10  C11  C12  C13  112.65  30.0  3
 301  Var_06    H15  C15  C14  C13  120.01  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
 301  plan-1  N1   0.020
 301  plan-1  C2   0.020
 301  plan-1  N3   0.020
 301  plan-1  C4   0.020
 301  plan-1  C5   0.020
 301  plan-1  C6   0.020
 301  plan-1  N10  0.020
 301  plan-1  N7   0.020
 301  plan-1  C8   0.020
 301  plan-1  N9   0.020
 301  plan-1  H8   0.020
 301  plan-1  HN9  0.020
 301  plan-1  H2   0.020
 301  plan-2  C15  0.020
 301  plan-2  C14  0.020
 301  plan-2  C13  0.020
 301  plan-2  C12  0.020
 301  plan-2  H14  0.020
 301  plan-2  H13  0.020
 301  plan-3  C12  0.020
 301  plan-3  C11  0.020
 301  plan-3  C6   0.020
 301  plan-3  N10  0.020
 301  plan-3  H11  0.020

