# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:36:03 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 6-methoxy-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncnc2[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
 SZL  SZL  '6-methoxy-9H-purine      '  ligand  17  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SZL
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
 SZL  C1    C  CR56  0   0.003   0.3837  -0.4908   0.0119
 SZL  N4    N  N     0  -0.440   1.0522  -1.6863   0.0177
 SZL  C9    C  CR15  0   0.111   2.3091  -1.3462   0.0135
 SZL  N5    N  NR15  0  -0.641   2.5067   0.0000   0.0050
 SZL  C2    C  CR56  0   0.470   1.2778   0.5780   0.0043
 SZL  N6    N  N     0  -0.428   0.9597   1.8694  -0.0027
 SZL  C10   C  CR16  0   0.048  -0.3431   2.0651  -0.0030
 SZL  N7    N  N     0  -0.475  -1.3071   1.1390   0.0033
 SZL  C3    C  CR6   0   0.505  -0.9699  -0.1355   0.0120
 SZL  O8    O  O2    0  -0.449  -1.8833  -1.0852   0.0207
 SZL  C11   C  CH3   0  -0.419  -3.2572  -0.7038   0.0225
 SZL  H9    H  HCR5  0   0.295   3.1409  -2.0335   0.0157
 SZL  H5    H  HNR5  0   0.430   3.3985   0.4717   0.0020
 SZL  H10   H  HCR6  0   0.262  -0.6800   3.0951  -0.0092
 SZL  H111  H  HCH3  0   0.253  -3.8191  -1.6331   0.0455
 SZL  H112  H  HCH3  0   0.238  -3.5058  -0.1064   0.8994
 SZL  H113  H  HCH3  0   0.238  -3.5179  -0.1442  -0.8756

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
 SZL  C1   N4    aromatic  1.370  0.020  1.370
 SZL  C1   C2    aromatic  1.393  0.020  1.393
 SZL  C1   C3    aromatic  1.399  0.020  1.399
 SZL  N4   C9    aromatic  1.302  0.020  1.302
 SZL  C9   N5    aromatic  1.361  0.020  1.361
 SZL  N5   C2    aromatic  1.358  0.020  1.358
 SZL  C2   N6    aromatic  1.330  0.020  1.330
 SZL  N6   C10   aromatic  1.317  0.020  1.317
 SZL  C10  N7    aromatic  1.337  0.020  1.337
 SZL  N7   C3    aromatic  1.318  0.020  1.318
 SZL  C3   O8    single    1.318  0.020  1.318
 SZL  O8   C11   single    1.426  0.020  1.426
 SZL  C9   H9    single    0.930  0.020  1.080
 SZL  N5   H5    single    0.860  0.020  1.020
 SZL  C10  H10   single    0.930  0.020  1.080
 SZL  C11  H111  single    0.970  0.020  1.090
 SZL  C11  H112  single    0.970  0.020  1.090
 SZL  C11  H113  single    0.970  0.020  1.090

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
 SZL  C3    C1   C2    115.21  3.000
 SZL  C3    C1   N4    133.92  3.000
 SZL  C2    C1   N4    110.87  3.000
 SZL  C9    N4   C1    104.07  3.000
 SZL  H9    C9   N5    121.21  3.000
 SZL  H9    C9   N4    125.30  3.000
 SZL  N5    C9   N4    113.49  3.000
 SZL  H5    N5   C2    126.94  3.000
 SZL  H5    N5   C9    126.23  3.000
 SZL  C2    N5   C9    106.84  3.000
 SZL  N6    C2   N5    129.03  3.000
 SZL  N6    C2   C1    126.25  3.000
 SZL  N5    C2   C1    104.73  3.000
 SZL  C10   N6   C2    112.38  3.000
 SZL  H10   C10  N7    115.74  3.000
 SZL  H10   C10  N6    116.66  3.000
 SZL  N7    C10  N6    127.60  3.000
 SZL  C3    N7   C10   119.04  3.000
 SZL  O8    C3   N7    121.30  3.000
 SZL  O8    C3   C1    119.18  3.000
 SZL  N7    C3   C1    119.52  3.000
 SZL  C11   O8   C3    118.37  3.000
 SZL  H113  C11  H112  109.09  3.000
 SZL  H113  C11  H111  109.45  3.000
 SZL  H112  C11  H111  109.51  3.000
 SZL  H113  C11  O8    111.51  3.000
 SZL  H112  C11  O8    111.56  3.000
 SZL  H111  C11  O8    105.64  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
 SZL  CONST_01  N5    C9   N4   C1      0.00   0.0  0
 SZL  CONST_02  C9    N5   C2   C1      0.00   0.0  0
 SZL  CONST_03  C10   N6   C2   C1      0.00   0.0  0
 SZL  CONST_04  C10   N7   C3   C1      0.00   0.0  0
 SZL  CONST_05  N5    C2   C1   N4      0.00   0.0  0
 SZL  CONST_06  N6    C2   C1   N4    180.00   0.0  0
 SZL  CONST_07  N7    C3   C1   N4    180.00   0.0  0
 SZL  CONST_08  C2    N5   C9   N4      0.00   0.0  0
 SZL  CONST_09  C2    C1   N4   C9      0.00   0.0  0
 SZL  CONST_10  C3    C1   N4   C9    180.00   0.0  0
 SZL  CONST_11  N6    C2   N5   C9    180.00   0.0  0
 SZL  CONST_12  C3    C1   C2   N5    180.00   0.0  0
 SZL  CONST_13  C10   N6   C2   N5    180.00   0.0  0
 SZL  CONST_14  N7    C3   C1   C2      0.00   0.0  0
 SZL  CONST_15  N7    C10  N6   C2      0.00   0.0  0
 SZL  CONST_16  C3    C1   C2   N6      0.00   0.0  0
 SZL  CONST_17  C3    N7   C10  N6      0.00   0.0  0
 SZL  CONST_18  O8    C3   C1   N4      0.00   0.0  0
 SZL  CONST_19  O8    C3   C1   C2    180.00   0.0  0
 SZL  CONST_20  O8    C3   N7   C10   180.00   0.0  0
 SZL  CONST_21  H9    C9   N4   C1    180.00   0.0  0
 SZL  CONST_22  H5    N5   C2   C1    180.00   0.0  0
 SZL  CONST_23  H10   C10  N6   C2    180.00   0.0  0
 SZL  Var_01    H111  C11  O8   C3   -179.15  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
 SZL  plan-1  C1   0.020
 SZL  plan-1  N4   0.020
 SZL  plan-1  C9   0.020
 SZL  plan-1  N5   0.020
 SZL  plan-1  C2   0.020
 SZL  plan-1  N6   0.020
 SZL  plan-1  C10  0.020
 SZL  plan-1  N7   0.020
 SZL  plan-1  C3   0.020
 SZL  plan-1  O8   0.020
 SZL  plan-1  H9   0.020
 SZL  plan-1  H5   0.020
 SZL  plan-1  H10  0.020

