# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 01:58:18 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  29  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 GRAND
;

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  -0.391  -2.1382  -0.3090   0.0674
 MZT  C8    C  CH3   0  -0.555  -2.0748  -1.4277   1.0506
 MZT  O4    O  OH1   0  -0.594   3.9229   0.4167   0.6158
 MZT  C5    C  C     0   0.561   2.8768  -0.1464   0.0235
 MZT  O7    O  O     0  -0.440   2.9691  -1.0555  -0.7622
 MZT  C6    C  CH2   0  -0.584   1.5864   0.4919   0.4611
 MZT  C2    C  CH1   0  -0.092  -0.9078   0.5911   0.2315
 MZT  C9    C  CH3   0  -0.556  -2.2383  -0.8722  -1.3075
 MZT  C10   C  CH3   0  -0.557  -3.3815   0.4622   0.3569
 MZT  C3    C  CH2   0  -0.484   0.3701  -0.1170  -0.2216
 MZT  C21   C  CH3   0  -0.696  -1.0789   1.9219  -0.4814
 MZT  H81C  H  HCH3  0   0.296  -2.0438  -1.0152   2.0554
 MZT  H82C  H  HCH3  0   0.297  -2.9619  -2.0443   0.9364
 MZT  H83C  H  HCH3  0   0.298  -1.1971  -2.0410   0.8780
 MZT  H2    H  HCH1  0   0.301  -0.8653   0.7698   1.3089
 MZT  H91C  H  HCH3  0   0.299  -3.1643  -1.4364  -1.3820
 MZT  H92C  H  HCH3  0   0.295  -2.2495  -0.0666  -2.0355
 MZT  H93C  H  HCH3  0   0.300  -1.4017  -1.5369  -1.5006
 MZT  H101  H  HCH3  0   0.297  -3.2849   0.9547   1.3214
 MZT  H102  H  HCH3  0   0.301  -3.5565   1.1957  -0.4226
 MZT  H103  H  HCH3  0   0.299  -4.2189  -0.2293   0.3868
 MZT  H4    H  HOH1  0   0.482   4.7416  -0.0119   0.3245
 MZT  H61C  H  HCH2  0   0.295   1.5070   0.3864   1.5472
 MZT  H62C  H  HCH2  0   0.288   1.6648   1.5658   0.2737
 MZT  H31C  H  HCH2  0   0.270   0.4687  -0.0363  -1.3058
 MZT  H32C  H  HCH2  0   0.273   0.3497  -1.1803   0.0160
 MZT  H211  H  HCH3  0   0.276  -0.1502   2.4837  -0.3968
 MZT  H212  H  HCH3  0   0.252  -1.2797   1.8011  -1.5459
 MZT  H213  H  HCH3  0   0.268  -1.8541   2.5448  -0.0419

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  1.533  0.020  1.533
 MZT  N1   C9    single  1.489  0.020  1.489
 MZT  N1   C10   single  1.491  0.020  1.491
 MZT  O4   C5    single  1.327  0.020  1.327
 MZT  C5   O7    double  1.205  0.020  1.205
 MZT  C5   C6    single  1.505  0.020  1.505
 MZT  C6   C3    single  1.522  0.020  1.522
 MZT  C2   C3    single  1.530  0.020  1.530
 MZT  C2   C21   single  1.519  0.020  1.519
 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  O4   H4    single  0.850  0.020  0.980
 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    108.59  3.000
 MZT  C10   N1   C2    110.16  3.000
 MZT  C9    N1   C2    112.01  3.000
 MZT  C10   N1   C8    107.19  3.000
 MZT  C9    N1   C8    109.15  3.000
 MZT  C2    N1   C8    109.62  3.000
 MZT  H83C  C8   H82C  108.85  3.000
 MZT  H83C  C8   H81C  109.80  3.000
 MZT  H82C  C8   H81C  109.63  3.000
 MZT  H83C  C8   N1    110.72  3.000
 MZT  H82C  C8   N1    108.78  3.000
 MZT  H81C  C8   N1    109.04  3.000
 MZT  H4    O4   C5    110.13  3.000
 MZT  C6    C5   O7    125.12  3.000
 MZT  C6    C5   O4    111.48  3.000
 MZT  O7    C5   O4    123.40  3.000
 MZT  H62C  C6   H61C  105.68  3.000
 MZT  H62C  C6   C3    111.93  3.000
 MZT  H61C  C6   C3    110.41  3.000
 MZT  H62C  C6   C5    107.78  3.000
 MZT  H61C  C6   C5    108.06  3.000
 MZT  C3    C6   C5    112.66  3.000
 MZT  H2    C2   C21   108.88  3.000
 MZT  H2    C2   C3    109.58  3.000
 MZT  C21   C2   C3    111.13  3.000
 MZT  H2    C2   N1    103.46  3.000
 MZT  C21   C2   N1    111.94  3.000
 MZT  C3    C2   N1    111.53  3.000
 MZT  H93C  C9   H92C  110.05  3.000
 MZT  H93C  C9   H91C  109.06  3.000
 MZT  H92C  C9   H91C  109.29  3.000
 MZT  H93C  C9   N1    110.11  3.000
 MZT  H92C  C9   N1    109.82  3.000
 MZT  H91C  C9   N1    108.48  3.000
 MZT  H103  C10  H102  109.03  3.000
 MZT  H103  C10  H101  109.41  3.000
 MZT  H102  C10  H101  110.21  3.000
 MZT  H103  C10  N1    108.59  3.000
 MZT  H102  C10  N1    110.17  3.000
 MZT  H101  C10  N1    109.41  3.000
 MZT  H32C  C3   H31C  106.88  3.000
 MZT  H32C  C3   C2    111.80  3.000
 MZT  H31C  C3   C2    109.60  3.000
 MZT  H32C  C3   C6    107.91  3.000
 MZT  H31C  C3   C6    110.11  3.000
 MZT  C2    C3   C6    110.46  3.000
 MZT  H213  C21  H212  109.08  3.000
 MZT  H213  C21  H211  106.33  3.000
 MZT  H212  C21  H211  106.87  3.000
 MZT  H213  C21  C2    113.11  3.000
 MZT  H212  C21  C2    112.45  3.000
 MZT  H211  C21  C2    108.63  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  CONST_01  H4    O4   C5  O7     0.00   0.0  0
 MZT  Var_01    C3    C6   C5  O4   178.95  30.0  3
 MZT  Var_02    C2    C3   C6  C5  -178.55  30.0  3
 MZT  Var_03    H91C  C9   N1  C8    62.62  30.0  3
 MZT  Var_04    H101  C10  N1  C8    67.34  30.0  3
 MZT  Var_05    H81C  C8   N1  C2    59.33  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
 MZT  plan-1  H4  0.020

