# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:31:53 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: N,N-dimethyl-7H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ncnc2nc[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
 42C  42C  N,N-dimethyl-7H-purin-6-amine  ligand  21  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_42C
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
 42C  C1    C  CR6   0   0.547   0.7976  -0.2371  -0.0357
 42C  C2    C  CR56  0   0.161  -0.4936   0.3344  -0.0006
 42C  C3    C  CR56  0   0.266  -1.5919  -0.5170   0.1475
 42C  C5    C  CR16  0   0.024  -0.2551  -2.2786   0.2124
 42C  C8    C  CR15  0   0.113  -2.3755   1.4429   0.0326
 42C  C11   C  CH3   0  -0.513   3.1991  -0.2976  -0.1861
 42C  C12   C  CH3   0  -0.562   1.9593   1.8763  -0.3492
 42C  N10   N  NT    0  -0.474   1.9500   0.4408  -0.1677
 42C  N6    N  N     0  -0.489   0.8611  -1.5668   0.0749
 42C  N4    N  N     0  -0.445  -1.4962  -1.8488   0.2576
 42C  N9    N  N     0  -0.460  -2.7521   0.1968   0.1654
 42C  N7    N  NR15  0  -0.650  -1.0431   1.5927  -0.0703
 42C  H5    H  HCR6  0   0.247  -0.1097  -3.3511   0.2956
 42C  H8    H  HCR5  0   0.294  -3.0370   2.2951   0.0035
 42C  H11   H  HCH3  0   0.241   3.2689  -0.9588  -1.0513
 42C  H11A  H  HCH3  0   0.246   4.0212   0.4104  -0.2284
 42C  H11B  H  HCH3  0   0.244   3.3160  -0.9054   0.7106
 42C  H12   H  HCH3  0   0.250   1.4226   2.1808  -1.2504
 42C  H12A  H  HCH3  0   0.249   1.5498   2.4030   0.5159
 42C  H12B  H  HCH3  0   0.279   2.9850   2.2127  -0.4644
 42C  HN7   H  HNR5  0   0.432  -0.5733   2.4757  -0.1833

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
 42C  C1   C2    aromatic  1.412  0.020  1.412
 42C  C1   N10   single    1.344  0.020  1.344
 42C  C1   N6    aromatic  1.336  0.020  1.336
 42C  C2   C3    aromatic  1.397  0.020  1.397
 42C  C2   N7    aromatic  1.375  0.020  1.375
 42C  C3   N4    aromatic  1.340  0.020  1.340
 42C  C3   N9    aromatic  1.362  0.020  1.362
 42C  C5   N6    aromatic  1.331  0.020  1.331
 42C  C5   N4    aromatic  1.314  0.020  1.314
 42C  C8   N9    aromatic  1.308  0.020  1.308
 42C  C8   N7    aromatic  1.345  0.020  1.345
 42C  C11  N10   single    1.451  0.020  1.451
 42C  C12  N10   single    1.447  0.020  1.447
 42C  C5   H5    single    0.930  0.020  1.080
 42C  C8   H8    single    0.930  0.020  1.080
 42C  C11  H11   single    0.970  0.020  1.090
 42C  C11  H11A  single    0.970  0.020  1.090
 42C  C11  H11B  single    0.970  0.020  1.090
 42C  C12  H12   single    0.970  0.020  1.090
 42C  C12  H12A  single    0.970  0.020  1.090
 42C  C12  H12B  single    0.970  0.020  1.090
 42C  N7   HN7   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
 42C  N6    C1   N10   118.01  3.000
 42C  N6    C1   C2    116.37  3.000
 42C  N10   C1   C2    125.62  3.000
 42C  N7    C2   C3    104.41  3.000
 42C  N7    C2   C1    137.26  3.000
 42C  C3    C2   C1    118.33  3.000
 42C  N9    C3   N4    125.49  3.000
 42C  N9    C3   C2    110.58  3.000
 42C  N4    C3   C2    123.93  3.000
 42C  H5    C5   N4    116.55  3.000
 42C  H5    C5   N6    115.09  3.000
 42C  N4    C5   N6    128.37  3.000
 42C  H8    C8   N7    121.15  3.000
 42C  H8    C8   N9    125.34  3.000
 42C  N7    C8   N9    113.51  3.000
 42C  H11B  C11  H11A  108.34  3.000
 42C  H11B  C11  H11   107.92  3.000
 42C  H11A  C11  H11   108.41  3.000
 42C  H11B  C11  N10   111.46  3.000
 42C  H11A  C11  N10   108.68  3.000
 42C  H11   C11  N10   111.92  3.000
 42C  H12B  C12  H12A  106.79  3.000
 42C  H12B  C12  H12   106.88  3.000
 42C  H12A  C12  H12   109.56  3.000
 42C  H12B  C12  N10   109.07  3.000
 42C  H12A  C12  N10   112.12  3.000
 42C  H12   C12  N10   112.14  3.000
 42C  C12   N10  C11   119.85  3.000
 42C  C12   N10  C1    121.23  3.000
 42C  C11   N10  C1    118.87  3.000
 42C  C5    N6   C1    120.07  3.000
 42C  C5    N4   C3    112.94  3.000
 42C  C8    N9   C3    104.63  3.000
 42C  HN7   N7   C8    124.66  3.000
 42C  HN7   N7   C2    128.46  3.000
 42C  C8    N7   C2    106.87  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
 42C  CONST_01  N4   C3   C2   C1     0.00   0.0  0
 42C  CONST_02  N9   C3   C2   C1   180.00   0.0  0
 42C  CONST_03  C8   N7   C2   C1   180.00   0.0  0
 42C  CONST_04  N4   C5   N6   C1     0.00   0.0  0
 42C  CONST_05  C5   N6   C1   C2     0.00   0.0  0
 42C  CONST_06  C5   N4   C3   C2     0.00   0.0  0
 42C  CONST_07  C8   N9   C3   C2     0.00   0.0  0
 42C  CONST_08  N9   C8   N7   C2     0.00   0.0  0
 42C  CONST_09  N6   C1   C2   C3     0.00   0.0  0
 42C  CONST_10  C8   N7   C2   C3     0.00   0.0  0
 42C  CONST_11  N6   C5   N4   C3     0.00   0.0  0
 42C  CONST_12  N7   C8   N9   C3     0.00   0.0  0
 42C  CONST_13  N9   C3   N4   C5   180.00   0.0  0
 42C  CONST_14  N4   C3   N9   C8   180.00   0.0  0
 42C  CONST_15  N7   C2   C1   N6   180.00   0.0  0
 42C  CONST_16  N7   C2   C3   N4   180.00   0.0  0
 42C  CONST_17  N7   C2   C3   N9     0.00   0.0  0
 42C  CONST_18  N10  C1   C2   C3   180.00   0.0  0
 42C  CONST_19  N10  C1   N6   C5   180.00   0.0  0
 42C  CONST_20  N7   C2   C1   N10    0.00   0.0  0
 42C  CONST_21  HN7  N7   C2   C1     0.00   0.0  0
 42C  CONST_22  H5   C5   N6   C1   180.00   0.0  0
 42C  CONST_23  H8   C8   N7   C2   180.00   0.0  0
 42C  CONST_24  C11  N10  C1   C2   180.00   0.0  0
 42C  CONST_25  C12  N10  C1   C2     0.00   0.0  0
 42C  CONST_26  N6   C1   N10  C11    0.00   0.0  0
 42C  CONST_27  N6   C1   N10  C12  180.00   0.0  0
 42C  Var_01    H11  C11  N10  C1    64.23  30.0  3
 42C  Var_02    H12  C12  N10  C1   -60.08  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
 42C  plan-1  C1   0.020
 42C  plan-1  C2   0.020
 42C  plan-1  C3   0.020
 42C  plan-1  C5   0.020
 42C  plan-1  C8   0.020
 42C  plan-1  N10  0.020
 42C  plan-1  N6   0.020
 42C  plan-1  N4   0.020
 42C  plan-1  N9   0.020
 42C  plan-1  N7   0.020
 42C  plan-1  H5   0.020
 42C  plan-1  H8   0.020
 42C  plan-1  HN7  0.020
 42C  plan-2  C1   0.020
 42C  plan-2  C11  0.020
 42C  plan-2  C12  0.020
 42C  plan-2  N10  0.020

