# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:32:57 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/CO)=C\CNc1ncnc2[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
 ZEA  ZEA  (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol  ligand  29  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZEA
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
 ZEA  O16   O  OH1   0  -0.666   4.6762   1.2937  -1.2255
 ZEA  C14   C  CH2   0  -0.166   4.8915   0.5564  -0.0523
 ZEA  C13   C  C     0   0.028   3.7051  -0.2917   0.3081
 ZEA  C15   C  CH3   0  -0.726   3.9633  -1.1625   1.5021
 ZEA  C12   C  C1    0  -0.295   2.5721  -0.2532  -0.3934
 ZEA  C11   C  CH2   0  -0.322   1.3380  -1.0608  -0.1429
 ZEA  N10   N  NH1   0  -0.653   0.2182  -0.1782   0.1230
 ZEA  C6    C  CR6   0   0.508  -1.0551  -0.4452  -0.1831
 ZEA  C5    C  CR56  0  -0.012  -2.1002   0.4431   0.1422
 ZEA  N9    N  N     0  -0.447  -2.1223   1.6550   0.7814
 ZEA  C4    C  CR56  0   0.461  -3.3769   0.0609  -0.2426
 ZEA  N7    N  NR15  0  -0.644  -4.1821   1.0730   0.1789
 ZEA  C8    C  CR15  0   0.103  -3.3803   1.9930   0.7817
 ZEA  N3    N  N     0  -0.449  -3.7059  -1.0608  -0.8862
 ZEA  C2    C  CR16  0   0.040  -2.6471  -1.8092  -1.1328
 ZEA  N1    N  N     0  -0.490  -1.3728  -1.5746  -0.8228
 ZEA  H16   H  HOH1  0   0.460   5.4452   1.8516  -1.3709
 ZEA  H141  H  HCH2  0   0.208   5.7657  -0.1058  -0.1434
 ZEA  H142  H  HCH2  0   0.211   5.1049   1.2120   0.8053
 ZEA  H151  H  HCH3  0   0.241   4.4524  -0.5914   2.2941
 ZEA  H152  H  HCH3  0   0.249   3.0618  -1.6025   1.9212
 ZEA  H153  H  HCH3  0   0.247   4.6407  -1.9796   1.2435
 ZEA  H12   H  H     0   0.247   2.5032   0.4174  -1.2427
 ZEA  H111  H  HCH2  0   0.259   1.0973  -1.6462  -1.0312
 ZEA  H112  H  HCH2  0   0.245   1.4659  -1.7755   0.6736
 ZEA  H10   H  HNH1  0   0.400   0.3962   0.6434   0.6788
 ZEA  H7    H  HNR5  0   0.425  -5.1827   1.1365   0.0688
 ZEA  H8    H  HCR5  0   0.290  -3.7849   2.8996   1.2045
 ZEA  H2    H  HCR6  0   0.249  -2.8327  -2.7423  -1.6546

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
 ZEA  O16  C14   single    1.402  0.020  1.402
 ZEA  O16  H16   single    0.850  0.020  0.980
 ZEA  C14  C13   single    1.502  0.020  1.502
 ZEA  C14  H141  single    0.970  0.020  1.090
 ZEA  C14  H142  single    0.970  0.020  1.090
 ZEA  C13  C15   single    1.500  0.020  1.500
 ZEA  C13  C12   double    1.333  0.020  1.333
 ZEA  C15  H151  single    0.970  0.020  1.090
 ZEA  C15  H152  single    0.970  0.020  1.090
 ZEA  C15  H153  single    0.970  0.020  1.090
 ZEA  C12  C11   single    1.496  0.020  1.496
 ZEA  C12  H12   single    0.930  0.020  1.080
 ZEA  C11  N10   single    1.450  0.020  1.450
 ZEA  C11  H111  single    0.970  0.020  1.090
 ZEA  C11  H112  single    0.970  0.020  1.090
 ZEA  N10  C6    single    1.336  0.020  1.336
 ZEA  N10  H10   single    0.860  0.020  1.020
 ZEA  C6   C5    aromatic  1.410  0.020  1.410
 ZEA  C6   N1    aromatic  1.336  0.020  1.336
 ZEA  C5   N9    aromatic  1.370  0.020  1.370
 ZEA  C5   C4    aromatic  1.387  0.020  1.387
 ZEA  N9   C8    aromatic  1.303  0.020  1.303
 ZEA  C4   N7    aromatic  1.360  0.020  1.360
 ZEA  C4   N3    aromatic  1.334  0.020  1.334
 ZEA  N7   C8    aromatic  1.361  0.020  1.361
 ZEA  N7   H7    single    0.860  0.020  1.020
 ZEA  C8   H8    single    0.930  0.020  1.080
 ZEA  N3   C2    aromatic  1.320  0.020  1.320
 ZEA  C2   N1    aromatic  1.332  0.020  1.332
 ZEA  C2   H2    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
 ZEA  H16   O16  C14   107.99  3.000
 ZEA  H142  C14  H141  105.60  3.000
 ZEA  H142  C14  C13   107.61  3.000
 ZEA  H141  C14  C13   107.91  3.000
 ZEA  H142  C14  O16   111.63  3.000
 ZEA  H141  C14  O16   111.67  3.000
 ZEA  C13   C14  O16   112.10  3.000
 ZEA  C12   C13  C15   125.58  3.000
 ZEA  C12   C13  C14   121.92  3.000
 ZEA  C15   C13  C14   112.50  3.000
 ZEA  H153  C15  H152  107.62  3.000
 ZEA  H153  C15  H151  106.57  3.000
 ZEA  H152  C15  H151  107.67  3.000
 ZEA  H153  C15  C13   110.64  3.000
 ZEA  H152  C15  C13   113.52  3.000
 ZEA  H151  C15  C13   110.53  3.000
 ZEA  H12   C12  C11   114.37  3.000
 ZEA  H12   C12  C13   118.95  3.000
 ZEA  C11   C12  C13   126.68  3.000
 ZEA  H112  C11  H111  106.46  3.000
 ZEA  H112  C11  N10   110.57  3.000
 ZEA  H111  C11  N10   107.79  3.000
 ZEA  H112  C11  C12   112.44  3.000
 ZEA  H111  C11  C12   109.60  3.000
 ZEA  N10   C11  C12   109.82  3.000
 ZEA  H10   N10  C6    117.23  3.000
 ZEA  H10   N10  C11   117.44  3.000
 ZEA  C6    N10  C11   124.89  3.000
 ZEA  N1    C6   C5    117.83  3.000
 ZEA  N1    C6   N10   120.33  3.000
 ZEA  C5    C6   N10   121.84  3.000
 ZEA  C4    C5   N9    110.99  3.000
 ZEA  C4    C5   C6    116.41  3.000
 ZEA  N9    C5   C6    132.60  3.000
 ZEA  C8    N9   C5    104.19  3.000
 ZEA  N3    C4   N7    128.97  3.000
 ZEA  N3    C4   C5    126.32  3.000
 ZEA  N7    C4   C5    104.70  3.000
 ZEA  H7    N7   C8    126.16  3.000
 ZEA  H7    N7   C4    126.89  3.000
 ZEA  C8    N7   C4    106.95  3.000
 ZEA  H8    C8   N7    121.37  3.000
 ZEA  H8    C8   N9    125.46  3.000
 ZEA  N7    C8   N9    113.16  3.000
 ZEA  C2    N3   C4    111.65  3.000
 ZEA  H2    C2   N1    115.28  3.000
 ZEA  H2    C2   N3    116.12  3.000
 ZEA  N1    C2   N3    128.61  3.000
 ZEA  C2    N1   C6    119.18  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
 ZEA  CONST_01  C8    N9   C5   C6   180.00   0.0  0
 ZEA  CONST_02  N7    C4   C5   C6   180.00   0.0  0
 ZEA  CONST_03  N3    C4   C5   C6     0.00   0.0  0
 ZEA  CONST_04  N3    C2   N1   C6     0.00   0.0  0
 ZEA  CONST_05  C2    N1   C6   C5     0.00   0.0  0
 ZEA  CONST_06  N7    C8   N9   C5     0.00   0.0  0
 ZEA  CONST_07  C8    N7   C4   C5     0.00   0.0  0
 ZEA  CONST_08  C2    N3   C4   C5     0.00   0.0  0
 ZEA  CONST_09  N1    C6   C5   N9   180.00   0.0  0
 ZEA  CONST_10  N7    C4   C5   N9     0.00   0.0  0
 ZEA  CONST_11  N3    C4   C5   N9   180.00   0.0  0
 ZEA  CONST_12  C4    N7   C8   N9     0.00   0.0  0
 ZEA  CONST_13  N1    C6   C5   C4     0.00   0.0  0
 ZEA  CONST_14  C8    N9   C5   C4     0.00   0.0  0
 ZEA  CONST_15  N1    C2   N3   C4     0.00   0.0  0
 ZEA  CONST_16  C2    N3   C4   N7   180.00   0.0  0
 ZEA  CONST_17  N3    C4   N7   C8   180.00   0.0  0
 ZEA  CONST_18  N9    C5   C6   N10    0.00   0.0  0
 ZEA  CONST_19  C4    C5   C6   N10  180.00   0.0  0
 ZEA  CONST_20  C2    N1   C6   N10  180.00   0.0  0
 ZEA  CONST_21  H2    C2   N1   C6   180.00   0.0  0
 ZEA  CONST_22  H8    C8   N9   C5   180.00   0.0  0
 ZEA  CONST_23  H7    N7   C4   C5   180.00   0.0  0
 ZEA  CONST_24  C5    C6   N10  C11  180.00   0.0  0
 ZEA  CONST_25  N1    C6   N10  C11    0.00   0.0  0
 ZEA  CONST_26  H10   N10  C6   C5     0.00   0.0  0
 ZEA  Var_01    C6    N10  C11  C12  149.01  30.0  3
 ZEA  Var_02    C11   C12  C13  C14  179.08   0.0  2
 ZEA  Var_03    C15   C13  C14  O16  175.65  30.0  3
 ZEA  Var_04    N10   C11  C12  C13  119.78  30.0  3
 ZEA  Var_05    H151  C15  C13  C14   45.24  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
 ZEA  plan-1  N10  0.020
 ZEA  plan-1  C6   0.020
 ZEA  plan-1  C5   0.020
 ZEA  plan-1  N9   0.020
 ZEA  plan-1  C4   0.020
 ZEA  plan-1  N7   0.020
 ZEA  plan-1  C8   0.020
 ZEA  plan-1  N3   0.020
 ZEA  plan-1  C2   0.020
 ZEA  plan-1  N1   0.020
 ZEA  plan-1  H7   0.020
 ZEA  plan-1  H8   0.020
 ZEA  plan-1  H2   0.020
 ZEA  plan-2  C11  0.020
 ZEA  plan-2  N10  0.020
 ZEA  plan-2  C6   0.020
 ZEA  plan-2  H10  0.020
 ZEA  plan-3  C14  0.020
 ZEA  plan-3  C13  0.020
 ZEA  plan-3  C15  0.020
 ZEA  plan-3  C12  0.020
 ZEA  plan-3  C11  0.020
 ZEA  plan-3  H12  0.020

