# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:13:47 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCNC(=C1)N
#
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
 284  284  (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine  ligand  20  8  .  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_284
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
 284  N1    N  NH1   0  -0.653   1.2296  -1.0236  -0.2214
 284  C2    C  CH2   0  -0.287   0.0584  -1.7909   0.1586
 284  C3    C  CH2   0  -0.443  -1.2027  -1.0558  -0.2604
 284  C4    C  CH1   0  -0.227  -1.2866   0.3161   0.4075
 284  C7    C  CH3   0  -0.658  -2.3887   1.1628  -0.2216
 284  C5    C  C1    0  -0.400   0.0504   1.0004   0.3110
 284  C6    C  C     0   0.452   1.1911   0.3376   0.0394
 284  N7    N  NH2   0  -0.850   2.4493   0.9348   0.0075
 284  H1    H  HNH1  0   0.369   2.0952  -1.4550   0.0697
 284  H21   H  HCH2  0   0.235   0.1111  -2.7674  -0.3256
 284  H22   H  HCH2  0   0.208   0.0287  -1.9693   1.2420
 284  H31   H  HCH2  0   0.216  -1.2020  -0.9323  -1.3483
 284  H32   H  HCH2  0   0.230  -2.0761  -1.6614  -0.0084
 284  H4    H  HCH1  0   0.209  -1.5610   0.1602   1.4606
 284  H71   H  HCH3  0   0.219  -3.3613   0.6727  -0.1417
 284  H72   H  HCH3  0   0.222  -2.4689   2.1356   0.2672
 284  H73   H  HCH3  0   0.211  -2.1865   1.3399  -1.2804
 284  H5    H  H     0   0.210   0.0934   2.0782   0.4279
 284  H71A  H  HNH2  0   0.366   3.0228   0.6101  -0.7592
 284  H72A  H  HNH2  0   0.371   2.4035   1.9426  -0.0110

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
 284  N1  C2    single  1.451  0.020  1.451
 284  N1  C6    single  1.386  0.020  1.386
 284  C2  C3    single  1.519  0.020  1.519
 284  C3  C4    single  1.528  0.020  1.528
 284  C4  C7    single  1.526  0.020  1.526
 284  C4  C5    single  1.505  0.020  1.505
 284  C5  C6    double  1.347  0.020  1.347
 284  C6  N7    single  1.393  0.020  1.393
 284  N1  H1    single  0.890  0.020  1.040
 284  C2  H21   single  0.970  0.020  1.090
 284  C2  H22   single  0.970  0.020  1.090
 284  C3  H31   single  0.970  0.020  1.090
 284  C3  H32   single  0.970  0.020  1.090
 284  C4  H4    single  0.970  0.020  1.090
 284  C7  H71   single  0.970  0.020  1.090
 284  C7  H72   single  0.970  0.020  1.090
 284  C7  H73   single  0.970  0.020  1.090
 284  C5  H5    single  0.930  0.020  1.080
 284  N7  H71A  single  0.890  0.020  1.040
 284  N7  H72A  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
 284  H1    N1  C6    112.88  3.000
 284  H1    N1  C2    112.98  3.000
 284  C6    N1  C2    116.59  3.000
 284  H22   C2  H21   107.08  3.000
 284  H22   C2  C3    109.17  3.000
 284  H21   C2  C3    110.54  3.000
 284  H22   C2  N1    111.47  3.000
 284  H21   C2  N1    108.55  3.000
 284  C3    C2  N1    110.00  3.000
 284  H32   C3  H31   106.99  3.000
 284  H32   C3  C4    110.67  3.000
 284  H31   C3  C4    109.45  3.000
 284  H32   C3  C2    109.39  3.000
 284  H31   C3  C2    109.16  3.000
 284  C4    C3  C2    111.08  3.000
 284  H4    C4  C5    110.34  3.000
 284  H4    C4  C7    107.07  3.000
 284  C5    C4  C7    111.28  3.000
 284  H4    C4  C3    107.76  3.000
 284  C5    C4  C3    109.35  3.000
 284  C7    C4  C3    110.96  3.000
 284  H73   C7  H72   107.65  3.000
 284  H73   C7  H71   107.97  3.000
 284  H72   C7  H71   107.56  3.000
 284  H73   C7  C4    110.85  3.000
 284  H72   C7  C4    111.28  3.000
 284  H71   C7  C4    111.35  3.000
 284  H5    C5  C6    118.49  3.000
 284  H5    C5  C4    118.68  3.000
 284  C6    C5  C4    122.79  3.000
 284  N7    C6  C5    123.96  3.000
 284  N7    C6  N1    113.05  3.000
 284  C5    C6  N1    122.99  3.000
 284  H72A  N7  H71A  109.43  3.000
 284  H72A  N7  C6    112.80  3.000
 284  H71A  N7  C6    113.08  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
 284  CONST_05  H72A  N7  C6  N1  180.00   0.0  0
 284  Var_01    C4    C3  C2  N1  -59.96  30.0  1
 284  Var_02    C4    C5  C6  N1    2.33  30.0  1
 284  Var_03    C6    N1  C2  C3   44.49  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
 284  chir_01  C4  C3  C7  C5  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
 284  plan-1  N1    0.020
 284  plan-1  C2    0.020
 284  plan-1  C5    0.020
 284  plan-1  C6    0.020
 284  plan-1  N7    0.020
 284  plan-1  H1    0.020
 284  plan-1  H71A  0.020
 284  plan-1  H72A  0.020

