# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:00:16 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)C[C@H](O)CC(O)=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
 152  152  (2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium  ligand  26  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_152
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
 152  C1    C  C      0   0.419   2.8255  -0.3725   0.1005
 152  O1A   O  O      0  -0.608   2.8563  -0.0170   1.2944
 152  O1B   O  OC    -1  -0.612   3.7843  -0.4117  -0.6931
 152  C2    C  CH2    0  -0.606   1.4631  -0.8580  -0.4390
 152  C3    C  CH1    0  -0.000   0.2940  -0.0333   0.0775
 152  O3    O  OH1    0  -0.654   0.3929   1.3162  -0.3142
 152  C4    C  CH2    0  -0.316  -1.0014  -0.7023  -0.3725
 152  N5    N  NT     1  -0.385  -2.2991  -0.0755   0.0811
 152  C5A   C  CH3    0  -0.547  -2.6168   1.1594  -0.6937
 152  C5B   C  CH3    0  -0.558  -2.2692   0.2445   1.5337
 152  C5C   C  CH3    0  -0.546  -3.3825  -1.0698  -0.1669
 152  H21   H  HCH2   0   0.246   1.3325  -1.9010  -0.1299
 152  H22   H  HCH2   0   0.225   1.4626  -0.8636  -1.5338
 152  H3    H  HCH1   0   0.252   0.3439  -0.0356   1.1680
 152  HO3   H  HOH1   0   0.450   0.5412   1.3529  -1.2661
 152  H41   H  HCH2   0   0.298  -1.0087  -1.7210   0.0153
 152  H42   H  HCH2   0   0.295  -1.0602  -0.7636  -1.4607
 152  H5A1  H  HCH3   0   0.300  -1.8759   1.9218  -0.4875
 152  H5A2  H  HCH3   0   0.287  -2.6177   0.9210  -1.7542
 152  H5A3  H  HCH3   0   0.286  -3.6024   1.5116  -0.3998
 152  H5B1  H  HCH3   0   0.298  -3.2604   0.5706   1.8369
 152  H5B2  H  HCH3   0   0.295  -1.9899  -0.6455   2.0912
 152  H5B3  H  HCH3   0   0.298  -1.5561   1.0404   1.7222
 152  H5C1  H  HCH3   0   0.294  -3.3879  -1.3363  -1.2204
 152  H5C2  H  HCH3   0   0.294  -3.2017  -1.9559   0.4355
 152  H5C3  H  HCH3   0   0.293  -4.3381  -0.6312   0.1071

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
 152  C1   O1A   deloc   1.246  0.020  1.246
 152  C1   O1B   deloc   1.245  0.020  1.245
 152  C1   C2    single  1.544  0.020  1.544
 152  C2   C3    single  1.521  0.020  1.521
 152  C2   H21   single  0.970  0.020  1.090
 152  C2   H22   single  0.970  0.020  1.090
 152  C3   O3    single  1.409  0.020  1.409
 152  C3   C4    single  1.526  0.020  1.526
 152  C3   H3    single  0.970  0.020  1.090
 152  O3   HO3   single  0.850  0.020  0.980
 152  C4   N5    single  1.511  0.020  1.511
 152  C4   H41   single  0.970  0.020  1.090
 152  C4   H42   single  0.970  0.020  1.090
 152  N5   C5A   single  1.492  0.020  1.492
 152  N5   C5B   single  1.488  0.020  1.488
 152  N5   C5C   single  1.491  0.020  1.491
 152  C5A  H5A1  single  0.970  0.020  1.090
 152  C5A  H5A2  single  0.970  0.020  1.090
 152  C5A  H5A3  single  0.970  0.020  1.090
 152  C5B  H5B1  single  0.970  0.020  1.090
 152  C5B  H5B2  single  0.970  0.020  1.090
 152  C5B  H5B3  single  0.970  0.020  1.090
 152  C5C  H5C1  single  0.970  0.020  1.090
 152  C5C  H5C2  single  0.970  0.020  1.090
 152  C5C  H5C3  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
 152  C2    C1   O1B   116.54  3.000
 152  C2    C1   O1A   116.52  3.000
 152  O1B   C1   O1A   126.91  3.000
 152  H22   C2   H21   106.10  3.000
 152  H22   C2   C3    110.00  3.000
 152  H21   C2   C3    109.19  3.000
 152  H22   C2   C1    110.58  3.000
 152  H21   C2   C1    107.82  3.000
 152  C3    C2   C1    112.90  3.000
 152  H3    C3   C4    109.42  3.000
 152  H3    C3   O3    106.05  3.000
 152  C4    C3   O3    113.43  3.000
 152  H3    C3   C2    107.63  3.000
 152  C4    C3   C2    108.34  3.000
 152  O3    C3   C2    111.78  3.000
 152  HO3   O3   C3    108.77  3.000
 152  H42   C4   H41   107.57  3.000
 152  H42   C4   N5    106.04  3.000
 152  H41   C4   N5    105.97  3.000
 152  H42   C4   C3    111.37  3.000
 152  H41   C4   C3    108.09  3.000
 152  N5    C4   C3    117.30  3.000
 152  C5C   N5   C5B   108.69  3.000
 152  C5C   N5   C5A   108.11  3.000
 152  C5B   N5   C5A   109.47  3.000
 152  C5C   N5   C4    107.30  3.000
 152  C5B   N5   C4    111.42  3.000
 152  C5A   N5   C4    111.74  3.000
 152  H5A3  C5A  H5A2  109.51  3.000
 152  H5A3  C5A  H5A1  109.92  3.000
 152  H5A2  C5A  H5A1  109.93  3.000
 152  H5A3  C5A  N5    108.71  3.000
 152  H5A2  C5A  N5    108.98  3.000
 152  H5A1  C5A  N5    109.76  3.000
 152  H5B3  C5B  H5B2  110.04  3.000
 152  H5B3  C5B  H5B1  109.32  3.000
 152  H5B2  C5B  H5B1  109.70  3.000
 152  H5B3  C5B  N5    109.91  3.000
 152  H5B2  C5B  N5    109.26  3.000
 152  H5B1  C5B  N5    108.58  3.000
 152  H5C3  C5C  H5C2  109.61  3.000
 152  H5C3  C5C  H5C1  109.82  3.000
 152  H5C2  C5C  H5C1  109.78  3.000
 152  H5C3  C5C  N5    109.14  3.000
 152  H5C2  C5C  N5    109.30  3.000
 152  H5C1  C5C  N5    109.17  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
 152  Var_01  C3    C2   C1  O1A    39.64  30.0  3
 152  Var_02  C5A   N5   C4  C3     76.06  30.0  3
 152  Var_03  H5A1  C5A  N5  C4    -65.42  30.0  3
 152  Var_04  H5B1  C5B  N5  C4   -172.77  30.0  3
 152  Var_05  H5C1  C5C  N5  C4    -57.38  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
 152  chir_01  C3  C2  O3  C4  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
 152  plan-1  C1   0.020
 152  plan-1  O1A  0.020
 152  plan-1  O1B  0.020
 152  plan-1  C2   0.020

