# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:33:12 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: N,N,N-trimethyl-4-oxobutan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCCC=O
#
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
 2ZO  2ZO  N,N,N-trimethyl-4-oxobutan-1-aminium  ligand  25  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2ZO
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
 2ZO  O    O  O     0  -0.374  -4.1801  -0.1092   0.1873
 2ZO  C4   C  C1    0   0.194  -3.1575   0.0872  -0.4191
 2ZO  C3   C  CH2   0  -0.551  -1.9093   0.6666   0.1752
 2ZO  C2   C  CH2   0  -0.495  -0.6675  -0.1046  -0.2728
 2ZO  C1   C  CH2   0  -0.301   0.5665   0.6046   0.2509
 2ZO  N    N  NT    1  -0.386   1.8707  -0.1101   0.0182
 2ZO  C7   C  CH3   0  -0.555   2.0363  -0.4722  -1.4156
 2ZO  C6   C  CH3   0  -0.547   2.9697   0.8179   0.4098
 2ZO  C5   C  CH3   0  -0.549   1.9604  -1.3374   0.8566
 2ZO  H1   H  H     0   0.189  -3.0868  -0.1431  -1.4981
 2ZO  H2   H  HCH2  0   0.282  -1.8421   1.7010  -0.1832
 2ZO  H3   H  HCH2  0   0.270  -1.9948   0.6990   1.2622
 2ZO  H4   H  HCH2  0   0.274  -0.7311  -1.1297   0.0960
 2ZO  H5   H  HCH2  0   0.269  -0.6480  -0.1499  -1.3633
 2ZO  H6   H  HCH2  0   0.306   0.6655   1.5814  -0.2234
 2ZO  H7   H  HCH2  0   0.303   0.4972   0.7604   1.3276
 2ZO  H8   H  HCH3  0   0.298   1.8900   0.4136  -2.0281
 2ZO  H9   H  HCH3  0   0.301   3.0413  -0.8577  -1.5640
 2ZO  H10  H  HCH3  0   0.297   1.3162  -1.2370  -1.6891
 2ZO  H11  H  HCH3  0   0.296   2.8245   1.1303   1.4407
 2ZO  H12  H  HCH3  0   0.295   3.9220   0.3040   0.3124
 2ZO  H13  H  HCH3  0   0.297   2.9528   1.6856  -0.2443
 2ZO  H14  H  HCH3  0   0.296   1.1724  -2.0328   0.5854
 2ZO  H15  H  HCH3  0   0.297   2.9252  -1.8071   0.6874
 2ZO  H16  H  HCH3  0   0.295   1.8633  -1.0599   1.9027

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
 2ZO  O   C4   double  1.205  0.020  1.205
 2ZO  C4  C3   single  1.499  0.020  1.499
 2ZO  C3  C2   single  1.529  0.020  1.529
 2ZO  C2  C1   single  1.517  0.020  1.517
 2ZO  C1  N    single  1.505  0.020  1.505
 2ZO  N   C7   single  1.488  0.020  1.488
 2ZO  N   C6   single  1.491  0.020  1.491
 2ZO  N   C5   single  1.489  0.020  1.489
 2ZO  C4  H1   single  0.930  0.020  1.080
 2ZO  C3  H2   single  0.970  0.020  1.090
 2ZO  C3  H3   single  0.970  0.020  1.090
 2ZO  C2  H4   single  0.970  0.020  1.090
 2ZO  C2  H5   single  0.970  0.020  1.090
 2ZO  C1  H6   single  0.970  0.020  1.090
 2ZO  C1  H7   single  0.970  0.020  1.090
 2ZO  C7  H8   single  0.970  0.020  1.090
 2ZO  C7  H9   single  0.970  0.020  1.090
 2ZO  C7  H10  single  0.970  0.020  1.090
 2ZO  C6  H11  single  0.970  0.020  1.090
 2ZO  C6  H12  single  0.970  0.020  1.090
 2ZO  C6  H13  single  0.970  0.020  1.090
 2ZO  C5  H14  single  0.970  0.020  1.090
 2ZO  C5  H15  single  0.970  0.020  1.090
 2ZO  C5  H16  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
 2ZO  H1   C4  C3   114.47  3.000
 2ZO  H1   C4  O    120.76  3.000
 2ZO  C3   C4  O    124.76  3.000
 2ZO  H3   C3  H2   107.60  3.000
 2ZO  H3   C3  C2   111.76  3.000
 2ZO  H2   C3  C2   109.28  3.000
 2ZO  H3   C3  C4   109.96  3.000
 2ZO  H2   C3  C4   106.61  3.000
 2ZO  C2   C3  C4   111.42  3.000
 2ZO  H5   C2  H4   107.44  3.000
 2ZO  H5   C2  C1   110.47  3.000
 2ZO  H4   C2  C1   111.71  3.000
 2ZO  H5   C2  C3   109.16  3.000
 2ZO  H4   C2  C3   109.12  3.000
 2ZO  C1   C2  C3   108.89  3.000
 2ZO  H7   C1  H6   107.90  3.000
 2ZO  H7   C1  N    106.00  3.000
 2ZO  H6   C1  N    106.23  3.000
 2ZO  H7   C1  C2   110.87  3.000
 2ZO  H6   C1  C2   110.04  3.000
 2ZO  N    C1  C2   115.44  3.000
 2ZO  C5   N   C6   108.71  3.000
 2ZO  C5   N   C7   109.59  3.000
 2ZO  C6   N   C7   108.82  3.000
 2ZO  C5   N   C1   110.89  3.000
 2ZO  C6   N   C1   107.61  3.000
 2ZO  C7   N   C1   111.16  3.000
 2ZO  H10  C7  H9   109.22  3.000
 2ZO  H10  C7  H8   110.07  3.000
 2ZO  H9   C7  H8   109.68  3.000
 2ZO  H10  C7  N    109.90  3.000
 2ZO  H9   C7  N    108.71  3.000
 2ZO  H8   C7  N    109.25  3.000
 2ZO  H13  C6  H12  109.71  3.000
 2ZO  H13  C6  H11  109.84  3.000
 2ZO  H12  C6  H11  109.76  3.000
 2ZO  H13  C6  N    109.12  3.000
 2ZO  H12  C6  N    109.15  3.000
 2ZO  H11  C6  N    109.24  3.000
 2ZO  H16  C5  H15  109.86  3.000
 2ZO  H16  C5  H14  109.83  3.000
 2ZO  H15  C5  H14  109.20  3.000
 2ZO  H16  C5  N    109.04  3.000
 2ZO  H15  C5  N    108.80  3.000
 2ZO  H14  C5  N    110.10  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
 2ZO  Var_01  C2   C3  C4  O   135.59  30.0  3
 2ZO  Var_02  C1   C2  C3  C4  174.67  30.0  3
 2ZO  Var_03  N    C1  C2  C3  173.81  30.0  3
 2ZO  Var_04  C7   N   C1  C2   52.65  30.0  3
 2ZO  Var_05  H8   C7  N   C1   52.54  30.0  3
 2ZO  Var_06  H11  C6  N   C1   56.36  30.0  3
 2ZO  Var_07  H14  C5  N   C1   62.24  30.0  3

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
 2ZO  plan-1  O   0.020
 2ZO  plan-1  C4  0.020
 2ZO  plan-1  C3  0.020
 2ZO  plan-1  H1  0.020

