# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 11:45:43 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCc2nc(N)nc(N)c2C1
#
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
 6ME  6ME  (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine  ligand  27  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6ME
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
 6ME  N1    N  N     0  -0.517   1.4082  -1.3750   0.0781
 6ME  C2    C  CR6   0   0.514   2.3708  -0.4659   0.0902
 6ME  N3    N  N     0  -0.510   2.2147   0.8548   0.0399
 6ME  C4    C  CR6   0   0.462   0.9625   1.2975   0.0090
 6ME  C5    C  CH2   0  -0.471  -1.5534   0.9686   0.0268
 6ME  C6    C  CH1   0  -0.232  -2.6019  -0.0955   0.3445
 6ME  C7    C  CH2   0  -0.402  -2.2773  -1.3775  -0.4117
 6ME  C8    C  CH2   0  -0.486  -0.9389  -1.9431   0.0357
 6ME  C13   C  CH3   0  -0.642  -4.0012   0.4133   0.0369
 6ME  C4A   C  CR6   0  -0.058  -0.1501   0.4346   0.0397
 6ME  C8A   C  CR6   0   0.259   0.1502  -0.9136   0.0497
 6ME  NA2   N  NH2   0  -0.810   3.6528  -0.9215   0.1929
 6ME  NA4   N  NH2   0  -0.822   0.7935   2.6426  -0.0224
 6ME  H5    H  HCH2  0   0.219  -1.7755   1.4043  -0.9568
 6ME  H5A   H  HCH2  0   0.230  -1.6512   1.7842   0.7508
 6ME  H6    H  HCH1  0   0.230  -2.5429  -0.3108   1.4172
 6ME  H7    H  HCH2  0   0.231  -3.0575  -2.1234  -0.2517
 6ME  H7A   H  HCH2  0   0.216  -2.2540  -1.1762  -1.4875
 6ME  H8    H  HCH2  0   0.249  -1.0296  -2.3589   1.0445
 6ME  H8A   H  HCH2  0   0.240  -0.6318  -2.7771  -0.5977
 6ME  H13   H  HCH3  0   0.204  -4.1152   0.6331  -1.0273
 6ME  H13A  H  HCH3  0   0.222  -4.7554  -0.3285   0.3035
 6ME  H13B  H  HCH3  0   0.215  -4.2259   1.3271   0.5900
 6ME  HNA2  H  HNH2  0   0.358   3.8054  -1.8905  -0.0207
 6ME  HNAA  H  HNH2  0   0.356   4.3850  -0.2908  -0.0788
 6ME  HNA4  H  HNH2  0   0.360   1.6007   3.2019  -0.2330
 6ME  HNAB  H  HNH2  0   0.384  -0.0939   3.0190  -0.3034

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
 6ME  C2   N1    aromatic  1.324  0.020  1.324
 6ME  N1   C8A   aromatic  1.340  0.020  1.340
 6ME  NA2  C2    single    1.364  0.020  1.364
 6ME  N3   C2    aromatic  1.331  0.020  1.331
 6ME  N3   C4    aromatic  1.329  0.020  1.329
 6ME  NA4  C4    single    1.356  0.020  1.356
 6ME  C4   C4A   aromatic  1.408  0.020  1.408
 6ME  C4A  C5    single    1.501  0.020  1.501
 6ME  C5   C6    single    1.527  0.020  1.527
 6ME  C5   H5    single    0.970  0.020  1.090
 6ME  C5   H5A   single    0.970  0.020  1.090
 6ME  C7   C6    single    1.523  0.020  1.523
 6ME  C6   C13   single    1.520  0.020  1.520
 6ME  C6   H6    single    0.970  0.020  1.090
 6ME  C8   C7    single    1.520  0.020  1.520
 6ME  C7   H7    single    0.970  0.020  1.090
 6ME  C7   H7A   single    0.970  0.020  1.090
 6ME  C8A  C8    single    1.499  0.020  1.499
 6ME  C8   H8    single    0.970  0.020  1.090
 6ME  C8   H8A   single    0.970  0.020  1.090
 6ME  C13  H13   single    0.970  0.020  1.090
 6ME  C13  H13A  single    0.970  0.020  1.090
 6ME  C13  H13B  single    0.970  0.020  1.090
 6ME  C4A  C8A   aromatic  1.381  0.020  1.381
 6ME  NA2  HNA2  single    0.890  0.020  1.040
 6ME  NA2  HNAA  single    0.890  0.020  1.040
 6ME  NA4  HNA4  single    0.890  0.020  1.040
 6ME  NA4  HNAB  single    0.890  0.020  1.040

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
 6ME  C8A   N1   C2    116.50  3.000
 6ME  NA2   C2   N3    116.38  3.000
 6ME  N3    C2   N1    126.56  3.000
 6ME  NA2   C2   N1    117.04  3.000
 6ME  C4    N3   C2    116.24  3.000
 6ME  NA4   C4   C4A   120.65  3.000
 6ME  C4A   C4   N3    122.68  3.000
 6ME  NA4   C4   N3    116.65  3.000
 6ME  H5A   C5   H5    106.17  3.000
 6ME  H5A   C5   C4A   110.04  3.000
 6ME  H5    C5   C4A   109.73  3.000
 6ME  H5A   C5   C6    108.67  3.000
 6ME  H5    C5   C6    108.89  3.000
 6ME  C4A   C5   C6    113.08  3.000
 6ME  H6    C6   C13   108.26  3.000
 6ME  H6    C6   C7    108.00  3.000
 6ME  C13   C6   C7    112.17  3.000
 6ME  H6    C6   C5    107.67  3.000
 6ME  C13   C6   C5    110.90  3.000
 6ME  C7    C6   C5    109.68  3.000
 6ME  H7A   C7   H7    106.56  3.000
 6ME  H7A   C7   C8    109.80  3.000
 6ME  H7    C7   C8    109.39  3.000
 6ME  H7A   C7   C6    109.73  3.000
 6ME  H7    C7   C6    110.50  3.000
 6ME  C8    C7   C6    110.77  3.000
 6ME  H8A   C8   H8    105.54  3.000
 6ME  H8A   C8   C8A   109.02  3.000
 6ME  H8    C8   C8A   108.21  3.000
 6ME  H8A   C8   C7    111.17  3.000
 6ME  H8    C8   C7    109.84  3.000
 6ME  C8A   C8   C7    112.76  3.000
 6ME  H13B  C13  H13A  107.64  3.000
 6ME  H13B  C13  H13   107.67  3.000
 6ME  H13A  C13  H13   107.62  3.000
 6ME  H13B  C13  C6    111.54  3.000
 6ME  H13A  C13  C6    111.06  3.000
 6ME  H13   C13  C6    111.13  3.000
 6ME  C8A   C4A  C5    123.39  3.000
 6ME  C8A   C4A  C4    115.24  3.000
 6ME  C5    C4A  C4    121.35  3.000
 6ME  C4A   C8A  C8    120.82  3.000
 6ME  C4A   C8A  N1    122.70  3.000
 6ME  C8    C8A  N1    116.47  3.000
 6ME  HNAA  NA2  HNA2  115.98  3.000
 6ME  HNAA  NA2  C2    117.08  3.000
 6ME  HNA2  NA2  C2    116.68  3.000
 6ME  HNAB  NA4  HNA4  116.28  3.000
 6ME  HNAB  NA4  C4    119.24  3.000
 6ME  HNA4  NA4  C4    117.20  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
 6ME  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 6ME  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 6ME  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 6ME  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 6ME  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 6ME  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 6ME  CONST_07  NA4   C4   N3   C2    180.00   0.0  0
 6ME  CONST_08  NA2   C2   N3   C4    180.00   0.0  0
 6ME  CONST_09  NA4   C4   C4A  C5      0.00   0.0  0
 6ME  CONST_10  NA2   C2   N1   C8A   180.00   0.0  0
 6ME  CONST_11  NA4   C4   C4A  C8A   180.00   0.0  0
 6ME  CONST_14  HNA4  NA4  C4   N3      0.00   0.0  0
 6ME  Var_01    C7    C8   C8A  N1   -162.71  30.0  1
 6ME  Var_02    C6    C5   C4A  C4   -168.48  30.0  1
 6ME  Var_03    C8A   C8   C7   C6    -49.05  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6ME  chir_01  C6  C5  C7  C13  positiv

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
 6ME  plan-1  C2    0.020
 6ME  plan-1  NA2   0.020
 6ME  plan-1  HNA2  0.020
 6ME  plan-1  HNAA  0.020
 6ME  plan-2  N1    0.020
 6ME  plan-2  C2    0.020
 6ME  plan-2  N3    0.020
 6ME  plan-2  C4    0.020
 6ME  plan-2  C5    0.020
 6ME  plan-2  C8    0.020
 6ME  plan-2  C4A   0.020
 6ME  plan-2  C8A   0.020
 6ME  plan-2  NA2   0.020
 6ME  plan-2  NA4   0.020
 6ME  plan-3  C4    0.020
 6ME  plan-3  NA4   0.020
 6ME  plan-3  HNA4  0.020
 6ME  plan-3  HNAB  0.020

