# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:35:45 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: (2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(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
 ZEZ  ZEZ  (2Z)-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_ZEZ
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
 ZEZ  C15   C  CH3   0  -0.706   4.7321  -1.5539   0.3989
 ZEZ  C13   C  C     0   0.099   3.6277  -0.5738   0.1348
 ZEZ  C14   C  CH2   0  -0.218   3.7118   0.1442  -1.1821
 ZEZ  O16   O  OH1   0  -0.669   4.9617   0.7956  -1.2720
 ZEZ  C12   C  C1    0  -0.319   2.6339  -0.4035   1.0095
 ZEZ  C11   C  CH2   0  -0.325   1.4837   0.5490   0.8835
 ZEZ  N10   N  NH1   0  -0.650   0.3244  -0.1425   0.3485
 ZEZ  C1    C  CR6   0   0.500  -0.9189   0.3447   0.3865
 ZEZ  C6    C  CR56  0  -0.003  -2.0124  -0.3437  -0.1763
 ZEZ  N7    N  N     0  -0.447  -2.1168  -1.5383  -0.8393
 ZEZ  C8    C  CR15  0   0.103  -3.3859  -1.6404  -1.1153
 ZEZ  N9    N  NR15  0  -0.644  -4.1175  -0.5823  -0.6710
 ZEZ  C5    C  CR56  0   0.461  -3.2510   0.2699  -0.0599
 ZEZ  N4    N  N     0  -0.448  -3.5010   1.4403   0.5301
 ZEZ  C3    C  CR16  0   0.039  -2.4025   1.9866   1.0166
 ZEZ  N2    N  N     0  -0.491  -1.1551   1.5193   0.9777
 ZEZ  H15   H  HCH3  0   0.245   5.6980  -1.0517   0.4666
 ZEZ  H15A  H  HCH3  0   0.240   4.5720  -2.1012   1.3271
 ZEZ  H15B  H  HCH3  0   0.235   4.8129  -2.2790  -0.4147
 ZEZ  H14   H  HCH2  0   0.214   3.6021  -0.6090  -1.9747
 ZEZ  H14A  H  HCH2  0   0.212   2.8844   0.8504  -1.3088
 ZEZ  HO16  H  HOH1  0   0.457   5.0795   1.0845  -2.1813
 ZEZ  H12   H  H     0   0.246   2.6271  -1.0227   1.9017
 ZEZ  H11   H  HCH2  0   0.258   1.2329   0.9419   1.8699
 ZEZ  H11A  H  HCH2  0   0.244   1.7383   1.4115   0.2626
 ZEZ  HN10  H  HNH1  0   0.402   0.4791  -0.9923  -0.1695
 ZEZ  H8    H  HCR5  0   0.290  -3.8477  -2.4627  -1.6399
 ZEZ  HN9   H  HNR5  0   0.425  -5.1131  -0.4606  -0.7765
 ZEZ  H3    H  HCR6  0   0.249  -2.5238   2.9437   1.5132

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
 ZEZ  C15  C13   single    1.500  0.020  1.500
 ZEZ  C13  C14   single    1.502  0.020  1.502
 ZEZ  C13  C12   double    1.335  0.020  1.335
 ZEZ  C14  O16   single    1.412  0.020  1.412
 ZEZ  C12  C11   single    1.499  0.020  1.499
 ZEZ  C11  N10   single    1.452  0.020  1.452
 ZEZ  N10  C1    single    1.336  0.020  1.336
 ZEZ  C1   C6    aromatic  1.409  0.020  1.409
 ZEZ  C1   N2    aromatic  1.336  0.020  1.336
 ZEZ  C6   N7    aromatic  1.370  0.020  1.370
 ZEZ  C6   C5    aromatic  1.387  0.020  1.387
 ZEZ  N7   C8    aromatic  1.303  0.020  1.303
 ZEZ  C8   N9    aromatic  1.361  0.020  1.361
 ZEZ  N9   C5    aromatic  1.360  0.020  1.360
 ZEZ  C5   N4    aromatic  1.334  0.020  1.334
 ZEZ  N4   C3    aromatic  1.320  0.020  1.320
 ZEZ  C3   N2    aromatic  1.333  0.020  1.333
 ZEZ  C15  H15   single    0.970  0.020  1.090
 ZEZ  C15  H15A  single    0.970  0.020  1.090
 ZEZ  C15  H15B  single    0.970  0.020  1.090
 ZEZ  C14  H14   single    0.970  0.020  1.090
 ZEZ  C14  H14A  single    0.970  0.020  1.090
 ZEZ  O16  HO16  single    0.850  0.020  0.980
 ZEZ  C12  H12   single    0.930  0.020  1.080
 ZEZ  C11  H11   single    0.970  0.020  1.090
 ZEZ  C11  H11A  single    0.970  0.020  1.090
 ZEZ  N10  HN10  single    0.860  0.020  1.020
 ZEZ  C8   H8    single    0.930  0.020  1.080
 ZEZ  N9   HN9   single    0.860  0.020  1.020
 ZEZ  C3   H3    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
 ZEZ  H15B  C15  H15A  108.17  3.000
 ZEZ  H15B  C15  H15   106.64  3.000
 ZEZ  H15A  C15  H15   107.97  3.000
 ZEZ  H15B  C15  C13   110.91  3.000
 ZEZ  H15A  C15  C13   111.72  3.000
 ZEZ  H15   C15  C13   111.22  3.000
 ZEZ  C12   C13  C14   123.72  3.000
 ZEZ  C12   C13  C15   121.08  3.000
 ZEZ  C14   C13  C15   115.18  3.000
 ZEZ  H14A  C14  H14   106.45  3.000
 ZEZ  H14A  C14  O16   111.33  3.000
 ZEZ  H14   C14  O16   111.01  3.000
 ZEZ  H14A  C14  C13   111.55  3.000
 ZEZ  H14   C14  C13   107.40  3.000
 ZEZ  O16   C14  C13   109.01  3.000
 ZEZ  HO16  O16  C14   107.89  3.000
 ZEZ  H12   C12  C11   115.25  3.000
 ZEZ  H12   C12  C13   118.05  3.000
 ZEZ  C11   C12  C13   126.68  3.000
 ZEZ  H11A  C11  H11   106.44  3.000
 ZEZ  H11A  C11  N10   110.64  3.000
 ZEZ  H11   C11  N10   108.73  3.000
 ZEZ  H11A  C11  C12   111.75  3.000
 ZEZ  H11   C11  C12   109.23  3.000
 ZEZ  N10   C11  C12   109.94  3.000
 ZEZ  HN10  N10  C1    117.73  3.000
 ZEZ  HN10  N10  C11   117.95  3.000
 ZEZ  C1    N10  C11   123.98  3.000
 ZEZ  N2    C1   C6    117.97  3.000
 ZEZ  N2    C1   N10   119.85  3.000
 ZEZ  C6    C1   N10   122.18  3.000
 ZEZ  C5    C6   N7    110.99  3.000
 ZEZ  C5    C6   C1    116.31  3.000
 ZEZ  N7    C6   C1    132.70  3.000
 ZEZ  C8    N7   C6    104.19  3.000
 ZEZ  H8    C8   N9    121.41  3.000
 ZEZ  H8    C8   N7    125.42  3.000
 ZEZ  N9    C8   N7    113.18  3.000
 ZEZ  HN9   N9   C5    126.88  3.000
 ZEZ  HN9   N9   C8    126.18  3.000
 ZEZ  C5    N9   C8    106.94  3.000
 ZEZ  N4    C5   N9    128.96  3.000
 ZEZ  N4    C5   C6    126.32  3.000
 ZEZ  N9    C5   C6    104.71  3.000
 ZEZ  C3    N4   C5    111.73  3.000
 ZEZ  H3    C3   N2    115.30  3.000
 ZEZ  H3    C3   N4    116.15  3.000
 ZEZ  N2    C3   N4    128.55  3.000
 ZEZ  C3    N2   C1    119.12  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
 ZEZ  CONST_01  C8    N7   C6   C1   180.00   0.0  0
 ZEZ  CONST_02  N9    C5   C6   C1   180.00   0.0  0
 ZEZ  CONST_03  N4    C5   C6   C1     0.00   0.0  0
 ZEZ  CONST_04  N4    C3   N2   C1     0.00   0.0  0
 ZEZ  CONST_05  C3    N2   C1   C6     0.00   0.0  0
 ZEZ  CONST_06  N9    C8   N7   C6     0.00   0.0  0
 ZEZ  CONST_07  C8    N9   C5   C6     0.00   0.0  0
 ZEZ  CONST_08  C3    N4   C5   C6     0.00   0.0  0
 ZEZ  CONST_09  N2    C1   C6   N7   180.00   0.0  0
 ZEZ  CONST_10  N9    C5   C6   N7     0.00   0.0  0
 ZEZ  CONST_11  N4    C5   C6   N7   180.00   0.0  0
 ZEZ  CONST_12  C5    N9   C8   N7     0.00   0.0  0
 ZEZ  CONST_13  C5    C6   N7   C8     0.00   0.0  0
 ZEZ  CONST_14  N4    C5   N9   C8   180.00   0.0  0
 ZEZ  CONST_15  C3    N4   C5   N9   180.00   0.0  0
 ZEZ  CONST_16  N2    C1   C6   C5     0.00   0.0  0
 ZEZ  CONST_17  N2    C3   N4   C5     0.00   0.0  0
 ZEZ  CONST_18  N7    C6   C1   N10    0.00   0.0  0
 ZEZ  CONST_19  C5    C6   C1   N10  180.00   0.0  0
 ZEZ  CONST_20  C3    N2   C1   N10  180.00   0.0  0
 ZEZ  CONST_21  H3    C3   N2   C1   180.00   0.0  0
 ZEZ  CONST_22  H8    C8   N7   C6   180.00   0.0  0
 ZEZ  CONST_23  HN9   N9   C5   C6   180.00   0.0  0
 ZEZ  CONST_24  C6    C1   N10  C11  180.00   0.0  0
 ZEZ  CONST_25  N2    C1   N10  C11    0.00   0.0  0
 ZEZ  CONST_26  HN10  N10  C1   C6     0.00   0.0  0
 ZEZ  Var_01    C1    N10  C11  C12  165.03  30.0  3
 ZEZ  Var_02    C11   C12  C13  C15  179.08   0.0  2
 ZEZ  Var_03    O16   C14  C13  C15  -56.07  30.0  3
 ZEZ  Var_04    N10   C11  C12  C13   96.74  30.0  3
 ZEZ  Var_05    H15   C15  C13  C14   64.05  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
 ZEZ  plan-1  N10   0.020
 ZEZ  plan-1  C1    0.020
 ZEZ  plan-1  C6    0.020
 ZEZ  plan-1  N7    0.020
 ZEZ  plan-1  C8    0.020
 ZEZ  plan-1  N9    0.020
 ZEZ  plan-1  C5    0.020
 ZEZ  plan-1  N4    0.020
 ZEZ  plan-1  C3    0.020
 ZEZ  plan-1  N2    0.020
 ZEZ  plan-1  H8    0.020
 ZEZ  plan-1  HN9   0.020
 ZEZ  plan-1  H3    0.020
 ZEZ  plan-2  C11   0.020
 ZEZ  plan-2  N10   0.020
 ZEZ  plan-2  C1    0.020
 ZEZ  plan-2  HN10  0.020
 ZEZ  plan-3  C15   0.020
 ZEZ  plan-3  C13   0.020
 ZEZ  plan-3  C14   0.020
 ZEZ  plan-3  C12   0.020
 ZEZ  plan-3  C11   0.020
 ZEZ  plan-3  H12   0.020

