# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:47:09 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(acetyloxy)-N,N,N-trimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OCC[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
 ACH  ACH  2-(acetyloxy)-N,N,N-trimethylethanaminium  ligand  26  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ACH
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
 ACH  N1    N  NT    1  -0.386  -1.9166   0.1402  -0.1401
 ACH  C2    C  CH2   0  -0.355  -1.0583  -0.7035   0.7652
 ACH  C3    C  CH2   0  -0.213   0.3265  -1.0472   0.2730
 ACH  O4    O  O2    0  -0.452   1.1782   0.0791   0.4565
 ACH  C5    C  C     0   0.576   2.4609  -0.0476   0.1081
 ACH  O7    O  O     0  -0.445   2.9174  -1.0658  -0.3433
 ACH  C6    C  CH3   0  -0.769   3.2186   1.2206   0.3527
 ACH  C8    C  CH3   0  -0.552  -2.2047  -0.5748  -1.4148
 ACH  C9    C  CH3   0  -0.546  -3.2040   0.3821   0.5748
 ACH  C10   C  CH3   0  -0.542  -1.2895   1.4582  -0.4466
 ACH  H21   H  HCH2  0   0.318  -1.6061  -1.6329   0.9183
 ACH  H22   H  HCH2  0   0.318  -1.0038  -0.1886   1.7242
 ACH  H31   H  HCH2  0   0.269   0.3326  -1.3810  -0.7663
 ACH  H32   H  HCH2  0   0.288   0.6715  -1.8864   0.8807
 ACH  H61   H  HCH3  0   0.266   4.2637   1.0955   0.0854
 ACH  H62   H  HCH3  0   0.276   2.7951   2.0352  -0.2358
 ACH  H63   H  HCH3  0   0.276   3.1491   1.5099   1.4015
 ACH  H81   H  HCH3  0   0.297  -2.6728  -1.5300  -1.1927
 ACH  H82   H  HCH3  0   0.300  -2.8754   0.0358  -2.0131
 ACH  H83   H  HCH3  0   0.297  -1.2834  -0.7354  -1.9657
 ACH  H91   H  HCH3  0   0.298  -3.0069   0.9488   1.4805
 ACH  H92   H  HCH3  0   0.298  -3.8707   0.9436  -0.0737
 ACH  H93   H  HCH3  0   0.297  -3.6562  -0.5719   0.8320
 ACH  H101  H  HCH3  0   0.295  -0.4204   1.3190  -1.0810
 ACH  H102  H  HCH3  0   0.295  -2.0191   2.0675  -0.9729
 ACH  H103  H  HCH3  0   0.296  -1.0023   1.9463   0.4801

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
 ACH  N1   C2    single  1.506  0.020  1.506
 ACH  N1   C8    single  1.490  0.020  1.490
 ACH  N1   C9    single  1.492  0.020  1.492
 ACH  N1   C10   single  1.491  0.020  1.491
 ACH  C2   C3    single  1.509  0.020  1.509
 ACH  C2   H21   single  0.970  0.020  1.090
 ACH  C2   H22   single  0.970  0.020  1.090
 ACH  C3   O4    single  1.424  0.020  1.424
 ACH  C3   H31   single  0.970  0.020  1.090
 ACH  C3   H32   single  0.970  0.020  1.090
 ACH  O4   C5    single  1.335  0.020  1.335
 ACH  C5   O7    double  1.204  0.020  1.204
 ACH  C5   C6    single  1.497  0.020  1.497
 ACH  C6   H61   single  0.970  0.020  1.090
 ACH  C6   H62   single  0.970  0.020  1.090
 ACH  C6   H63   single  0.970  0.020  1.090
 ACH  C8   H81   single  0.970  0.020  1.090
 ACH  C8   H82   single  0.970  0.020  1.090
 ACH  C8   H83   single  0.970  0.020  1.090
 ACH  C9   H91   single  0.970  0.020  1.090
 ACH  C9   H92   single  0.970  0.020  1.090
 ACH  C9   H93   single  0.970  0.020  1.090
 ACH  C10  H101  single  0.970  0.020  1.090
 ACH  C10  H102  single  0.970  0.020  1.090
 ACH  C10  H103  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
 ACH  C10   N1   C9    108.54  3.000
 ACH  C10   N1   C8    109.24  3.000
 ACH  C9    N1   C8    108.71  3.000
 ACH  C10   N1   C2    112.27  3.000
 ACH  C9    N1   C2    107.13  3.000
 ACH  C8    N1   C2    110.84  3.000
 ACH  H22   C2   H21   107.72  3.000
 ACH  H22   C2   C3    110.41  3.000
 ACH  H21   C2   C3    108.23  3.000
 ACH  H22   C2   N1    107.02  3.000
 ACH  H21   C2   N1    106.01  3.000
 ACH  C3    C2   N1    117.03  3.000
 ACH  H32   C3   H31   107.04  3.000
 ACH  H32   C3   O4    110.32  3.000
 ACH  H31   C3   O4    111.17  3.000
 ACH  H32   C3   C2    106.46  3.000
 ACH  H31   C3   C2    112.66  3.000
 ACH  O4    C3   C2    109.06  3.000
 ACH  C5    O4   C3    117.77  3.000
 ACH  C6    C5   O7    125.86  3.000
 ACH  C6    C5   O4    111.30  3.000
 ACH  O7    C5   O4    122.85  3.000
 ACH  H63   C6   H62   107.22  3.000
 ACH  H63   C6   H61   109.20  3.000
 ACH  H62   C6   H61   109.08  3.000
 ACH  H63   C6   C5    110.47  3.000
 ACH  H62   C6   C5    110.36  3.000
 ACH  H61   C6   C5    110.44  3.000
 ACH  H83   C8   H82   109.12  3.000
 ACH  H83   C8   H81   109.84  3.000
 ACH  H82   C8   H81   109.91  3.000
 ACH  H83   C8   N1    109.95  3.000
 ACH  H82   C8   N1    108.71  3.000
 ACH  H81   C8   N1    109.29  3.000
 ACH  H93   C9   H92   109.86  3.000
 ACH  H93   C9   H91   109.64  3.000
 ACH  H92   C9   H91   109.84  3.000
 ACH  H93   C9   N1    109.27  3.000
 ACH  H92   C9   N1    109.11  3.000
 ACH  H91   C9   N1    109.11  3.000
 ACH  H103  C10  H102  109.80  3.000
 ACH  H103  C10  H101  110.17  3.000
 ACH  H102  C10  H101  109.06  3.000
 ACH  H103  C10  N1    109.45  3.000
 ACH  H102  C10  N1    108.23  3.000
 ACH  H101  C10  N1    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
 ACH  Var_01  O4    C3   C2  N1   78.13  30.0  3
 ACH  Var_02  C8    N1   C2  C3   63.41  30.0  3
 ACH  Var_03  O7    C5   O4  C3   -0.32  30.0  3
 ACH  Var_04  H81   C8   N1  C2   56.47  30.0  3
 ACH  Var_05  H91   C9   N1  C2   63.08  30.0  3
 ACH  Var_06  H101  C10  N1  C2   69.30  30.0  3
 ACH  Var_07  H61   C6   C5  O4  178.76  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
 ACH  plan-1  O4  0.020
 ACH  plan-1  C5  0.020
 ACH  plan-1  O7  0.020
 ACH  plan-1  C6  0.020

