# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:37:37 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCc2c(N)nc(N)nc2C1
#
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
 7ME  7ME  (7S)-7-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_7ME
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
 7ME  N1    N  N     0  -0.519  -0.9801  -1.4721  -0.0094
 7ME  C2    C  CR6   0   0.508  -2.1769  -0.8997   0.0373
 7ME  N3    N  N     0  -0.510  -2.4237   0.4081   0.0890
 7ME  C4    C  CR6   0   0.467  -1.3689   1.2187   0.0795
 7ME  C5    C  CH2   0  -0.511   1.1408   1.6551  -0.0308
 7ME  C6    C  CH2   0  -0.421   2.4272   0.9350  -0.4163
 7ME  C7    C  CH1   0  -0.245   2.5688  -0.3850   0.3298
 7ME  C8    C  CH2   0  -0.490   1.4228  -1.3065  -0.0734
 7ME  C13   C  CH3   0  -0.656   3.9171  -1.0428   0.0743
 7ME  C4A   C  CR6   0  -0.087  -0.0434   0.7287  -0.0011
 7ME  C8A   C  CR6   0   0.249   0.0743  -0.6458  -0.0240
 7ME  NA2   N  NH2   0  -0.828  -3.2577  -1.7233   0.0828
 7ME  NA4   N  NH2   0  -0.837  -1.6168   2.5369   0.1673
 7ME  H5    H  HCH2  0   0.238   1.2673   2.1291   0.9499
 7ME  H5A   H  HCH2  0   0.238   0.9660   2.4726  -0.7384
 7ME  H6    H  HCH2  0   0.218   2.4306   0.7351  -1.4936
 7ME  H6A   H  HCH2  0   0.233   3.2826   1.5849  -0.2176
 7ME  H7    H  HCH1  0   0.223   2.4819  -0.1814   1.4046
 7ME  H8    H  HCH2  0   0.242   1.5924  -1.6700  -1.0946
 7ME  H8A   H  HCH2  0   0.247   1.3978  -2.1955   0.5619
 7ME  H13   H  HCH3  0   0.228   4.7369  -0.3995   0.3985
 7ME  H13A  H  HCH3  0   0.227   4.0074  -1.9903   0.6085
 7ME  H13B  H  HCH3  0   0.214   4.0560  -1.2475  -0.9901
 7ME  HNA2  H  HNH2  0   0.383  -3.1213  -2.6764  -0.2073
 7ME  HNAA  H  HNH2  0   0.383  -4.1536  -1.3256  -0.1417
 7ME  HNA4  H  HNH2  0   0.393  -2.5669   2.8642   0.1413
 7ME  HNAB  H  HNH2  0   0.410  -0.8892   3.2211   0.0706

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
 7ME  N1   C2    aromatic  1.328  0.020  1.328
 7ME  N1   C8A   aromatic  1.340  0.020  1.340
 7ME  C2   N3    aromatic  1.332  0.020  1.332
 7ME  C2   NA2   single    1.360  0.020  1.360
 7ME  N3   C4    aromatic  1.330  0.020  1.330
 7ME  C4   C4A   aromatic  1.415  0.020  1.415
 7ME  C4   NA4   single    1.344  0.020  1.344
 7ME  C5   C6    single    1.524  0.020  1.524
 7ME  C5   C4A   single    1.504  0.020  1.504
 7ME  C6   C7    single    1.523  0.020  1.523
 7ME  C7   C8    single    1.525  0.020  1.525
 7ME  C7   C13   single    1.522  0.020  1.522
 7ME  C8   C8A   single    1.502  0.020  1.502
 7ME  C4A  C8A   aromatic  1.380  0.020  1.380
 7ME  C5   H5    single    0.970  0.020  1.090
 7ME  C5   H5A   single    0.970  0.020  1.090
 7ME  C6   H6    single    0.970  0.020  1.090
 7ME  C6   H6A   single    0.970  0.020  1.090
 7ME  C7   H7    single    0.970  0.020  1.090
 7ME  C8   H8    single    0.970  0.020  1.090
 7ME  C8   H8A   single    0.970  0.020  1.090
 7ME  C13  H13   single    0.970  0.020  1.090
 7ME  C13  H13A  single    0.970  0.020  1.090
 7ME  C13  H13B  single    0.970  0.020  1.090
 7ME  NA2  HNA2  single    0.890  0.020  1.040
 7ME  NA2  HNAA  single    0.890  0.020  1.040
 7ME  NA4  HNA4  single    0.860  0.020  1.020
 7ME  NA4  HNAB  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
 7ME  C8A   N1   C2    116.36  3.000
 7ME  NA2   C2   N3    116.50  3.000
 7ME  NA2   C2   N1    117.17  3.000
 7ME  N3    C2   N1    126.29  3.000
 7ME  C4    N3   C2    116.81  3.000
 7ME  NA4   C4   C4A   121.06  3.000
 7ME  NA4   C4   N3    116.79  3.000
 7ME  C4A   C4   N3    122.14  3.000
 7ME  H5A   C5   H5    105.87  3.000
 7ME  H5A   C5   C4A   110.30  3.000
 7ME  H5    C5   C4A   109.84  3.000
 7ME  H5A   C5   C6    108.91  3.000
 7ME  H5    C5   C6    109.46  3.000
 7ME  C4A   C5   C6    112.25  3.000
 7ME  H6A   C6   H6    106.56  3.000
 7ME  H6A   C6   C7    110.71  3.000
 7ME  H6    C6   C7    108.86  3.000
 7ME  H6A   C6   C5    109.50  3.000
 7ME  H6    C6   C5    109.73  3.000
 7ME  C7    C6   C5    111.36  3.000
 7ME  H7    C7   C13   108.35  3.000
 7ME  H7    C7   C8    108.16  3.000
 7ME  C13   C7   C8    111.12  3.000
 7ME  H7    C7   C6    108.16  3.000
 7ME  C13   C7   C6    112.01  3.000
 7ME  C8    C7   C6    108.93  3.000
 7ME  H8A   C8   H8    105.96  3.000
 7ME  H8A   C8   C8A   108.54  3.000
 7ME  H8    C8   C8A   108.37  3.000
 7ME  H8A   C8   C7    110.80  3.000
 7ME  H8    C8   C7    109.28  3.000
 7ME  C8A   C8   C7    113.59  3.000
 7ME  H13B  C13  H13A  107.68  3.000
 7ME  H13B  C13  H13   107.72  3.000
 7ME  H13A  C13  H13   107.71  3.000
 7ME  H13B  C13  C7    110.92  3.000
 7ME  H13A  C13  C7    111.49  3.000
 7ME  H13   C13  C7    111.15  3.000
 7ME  C8A   C4A  C5    123.11  3.000
 7ME  C8A   C4A  C4    115.19  3.000
 7ME  C5    C4A  C4    121.69  3.000
 7ME  C4A   C8A  C8    121.01  3.000
 7ME  C4A   C8A  N1    123.17  3.000
 7ME  C8    C8A  N1    115.82  3.000
 7ME  HNAA  NA2  HNA2  115.55  3.000
 7ME  HNAA  NA2  C2    117.46  3.000
 7ME  HNA2  NA2  C2    117.17  3.000
 7ME  HNAB  NA4  HNA4  117.44  3.000
 7ME  HNAB  NA4  C4    121.91  3.000
 7ME  HNA4  NA4  C4    119.47  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
 7ME  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 7ME  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 7ME  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 7ME  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 7ME  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 7ME  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 7ME  CONST_07  NA4   C4   N3   C2    180.00   0.0  0
 7ME  CONST_08  NA2   C2   N3   C4    180.00   0.0  0
 7ME  CONST_09  NA4   C4   C4A  C5      0.00   0.0  0
 7ME  CONST_10  NA2   C2   N1   C8A   180.00   0.0  0
 7ME  CONST_11  NA4   C4   C4A  C8A   180.00   0.0  0
 7ME  CONST_14  HNA4  NA4  C4   N3      0.00   0.0  0
 7ME  CONST_15  HNAB  NA4  C4   N3    180.00   0.0  0
 7ME  Var_01    C7    C8   C8A  N1   -162.58  30.0  1
 7ME  Var_02    C6    C5   C4A  C4   -167.76  30.0  1
 7ME  Var_03    C4A   C5   C6   C7    -45.11  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
 7ME  chir_01  C7  C6  C8  C13  negativ

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
 7ME  plan-1  C2    0.020
 7ME  plan-1  NA2   0.020
 7ME  plan-1  HNA2  0.020
 7ME  plan-1  HNAA  0.020
 7ME  plan-2  N1    0.020
 7ME  plan-2  C2    0.020
 7ME  plan-2  N3    0.020
 7ME  plan-2  C4    0.020
 7ME  plan-2  C5    0.020
 7ME  plan-2  C8    0.020
 7ME  plan-2  C4A   0.020
 7ME  plan-2  C8A   0.020
 7ME  plan-2  NA2   0.020
 7ME  plan-2  NA4   0.020
 7ME  plan-3  C4    0.020
 7ME  plan-3  NA4   0.020
 7ME  plan-3  HNA4  0.020
 7ME  plan-3  HNAB  0.020

