# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:07:26 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2R)-4-carboxy-N,N,N-trimethylbutan-2-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(O)=O)[N+](C)(C)C
#
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
 MZT  MZT  (2R)-4-carboxy-N,N,N-trimethylbutan-2-aminium  ligand  28  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZT
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
 MZT  N1    N  NT     1  -0.388  -2.1614  -0.2817   0.0386
 MZT  C8    C  CH3    0  -0.561  -2.0222  -1.5826   0.7541
 MZT  O4    O  OC    -1  -0.626   3.9709   0.5506   0.4764
 MZT  C5    C  C      0   0.426   2.9388  -0.1333   0.3223
 MZT  O7    O  O      0  -0.603   2.8793  -1.3717   0.2034
 MZT  C6    C  CH2    0  -0.602   1.6174   0.6630   0.2810
 MZT  C2    C  CH1    0  -0.087  -0.9142   0.5942   0.2582
 MZT  C9    C  CH3    0  -0.554  -2.4014  -0.5584  -1.4037
 MZT  C10   C  CH3    0  -0.550  -3.3577   0.4056   0.6023
 MZT  C3    C  CH2    0  -0.448   0.3786  -0.1899   0.0433
 MZT  C21   C  CH3    0  -0.712  -0.9706   1.8545  -0.5888
 MZT  H81C  H  HCH3   0   0.296  -1.7352  -1.4005   1.7865
 MZT  H82C  H  HCH3   0   0.297  -2.9787  -2.0974   0.7262
 MZT  H83C  H  HCH3   0   0.298  -1.2784  -2.2024   0.2654
 MZT  H2    H  HCH1   0   0.291  -0.9830   0.8696   1.3138
 MZT  H91C  H  HCH3   0   0.296  -3.2305  -1.2560  -1.4901
 MZT  H92C  H  HCH3   0   0.297  -2.6535   0.3620  -1.9206
 MZT  H93C  H  HCH3   0   0.294  -1.5138  -0.9978  -1.8482
 MZT  H101  H  HCH3   0   0.293  -3.1798   0.6292   1.6510
 MZT  H102  H  HCH3   0   0.293  -3.5606   1.3219   0.0594
 MZT  H103  H  HCH3   0   0.293  -4.2179  -0.2522   0.5119
 MZT  H61C  H  HCH2   0   0.233   1.5213   1.2092   1.2269
 MZT  H62C  H  HCH2   0   0.240   1.7175   1.4313  -0.4897
 MZT  H31C  H  HCH2   0   0.236   0.4105  -0.6040  -0.9678
 MZT  H32C  H  HCH2   0   0.253   0.4249  -1.0328   0.7307
 MZT  H211  H  HCH3   0   0.280  -0.2187   2.5468  -0.2162
 MZT  H212  H  HCH3   0   0.250  -0.7411   1.6563  -1.6360
 MZT  H213  H  HCH3   0   0.263  -1.9200   2.3845  -0.5336

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
 MZT  N1   C8    single  1.491  0.020  1.491
 MZT  N1   C2    single  1.540  0.020  1.540
 MZT  N1   C9    single  1.488  0.020  1.488
 MZT  N1   C10   single  1.490  0.020  1.490
 MZT  O4   C5    deloc   1.248  0.020  1.248
 MZT  C5   O7    deloc   1.246  0.020  1.246
 MZT  C5   C6    single  1.543  0.020  1.543
 MZT  C6   C3    single  1.523  0.020  1.523
 MZT  C2   C3    single  1.527  0.020  1.527
 MZT  C2   C21   single  1.520  0.020  1.520
 MZT  C8   H81C  single  0.970  0.020  1.090
 MZT  C8   H82C  single  0.970  0.020  1.090
 MZT  C8   H83C  single  0.970  0.020  1.090
 MZT  C2   H2    single  0.970  0.020  1.090
 MZT  C9   H91C  single  0.970  0.020  1.090
 MZT  C9   H92C  single  0.970  0.020  1.090
 MZT  C9   H93C  single  0.970  0.020  1.090
 MZT  C10  H101  single  0.970  0.020  1.090
 MZT  C10  H102  single  0.970  0.020  1.090
 MZT  C10  H103  single  0.970  0.020  1.090
 MZT  C6   H61C  single  0.970  0.020  1.090
 MZT  C6   H62C  single  0.970  0.020  1.090
 MZT  C3   H31C  single  0.970  0.020  1.090
 MZT  C3   H32C  single  0.970  0.020  1.090
 MZT  C21  H211  single  0.970  0.020  1.090
 MZT  C21  H212  single  0.970  0.020  1.090
 MZT  C21  H213  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
 MZT  C10   N1   C9    108.84  3.000
 MZT  C10   N1   C2    109.51  3.000
 MZT  C9    N1   C2    112.00  3.000
 MZT  C10   N1   C8    107.20  3.000
 MZT  C9    N1   C8    108.54  3.000
 MZT  C2    N1   C8    110.62  3.000
 MZT  H83C  C8   H82C  108.74  3.000
 MZT  H83C  C8   H81C  110.04  3.000
 MZT  H82C  C8   H81C  109.64  3.000
 MZT  H83C  C8   N1    110.27  3.000
 MZT  H82C  C8   N1    108.59  3.000
 MZT  H81C  C8   N1    109.53  3.000
 MZT  C6    C5   O7    118.00  3.000
 MZT  C6    C5   O4    115.39  3.000
 MZT  O7    C5   O4    126.61  3.000
 MZT  H62C  C6   H61C  105.44  3.000
 MZT  H62C  C6   C3    110.99  3.000
 MZT  H61C  C6   C3    110.02  3.000
 MZT  H62C  C6   C5    107.65  3.000
 MZT  H61C  C6   C5    107.99  3.000
 MZT  C3    C6   C5    114.32  3.000
 MZT  H2    C2   C21   109.08  3.000
 MZT  H2    C2   C3    108.58  3.000
 MZT  C21   C2   C3    112.26  3.000
 MZT  H2    C2   N1    103.30  3.000
 MZT  C21   C2   N1    111.24  3.000
 MZT  C3    C2   N1    111.94  3.000
 MZT  H93C  C9   H92C  109.77  3.000
 MZT  H93C  C9   H91C  109.34  3.000
 MZT  H92C  C9   H91C  109.22  3.000
 MZT  H93C  C9   N1    109.89  3.000
 MZT  H92C  C9   N1    109.96  3.000
 MZT  H91C  C9   N1    108.63  3.000
 MZT  H103  C10  H102  108.77  3.000
 MZT  H103  C10  H101  109.53  3.000
 MZT  H102  C10  H101  109.87  3.000
 MZT  H103  C10  N1    108.95  3.000
 MZT  H102  C10  N1    110.52  3.000
 MZT  H101  C10  N1    109.18  3.000
 MZT  H32C  C3   H31C  106.83  3.000
 MZT  H32C  C3   C2    110.16  3.000
 MZT  H31C  C3   C2    110.45  3.000
 MZT  H32C  C3   C6    107.49  3.000
 MZT  H31C  C3   C6    109.44  3.000
 MZT  C2    C3   C6    112.28  3.000
 MZT  H213  C21  H212  108.71  3.000
 MZT  H213  C21  H211  106.00  3.000
 MZT  H212  C21  H211  107.40  3.000
 MZT  H213  C21  C2    114.07  3.000
 MZT  H212  C21  C2    112.14  3.000
 MZT  H211  C21  C2    108.14  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
 MZT  Var_01  C3    C6   C5  O4  177.96  30.0  3
 MZT  Var_02  C2    C3   C6  C5  169.75  30.0  3
 MZT  Var_03  H91C  C9   N1  C8   52.09  30.0  3
 MZT  Var_04  H101  C10  N1  C8   63.97  30.0  3
 MZT  Var_05  H81C  C8   N1  C2   50.40  30.0  3

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
 MZT  chir_01  C2  N1  C3  C21  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
 MZT  plan-1  O4  0.020
 MZT  plan-1  C5  0.020
 MZT  plan-1  O7  0.020
 MZT  plan-1  C6  0.020

