# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:14:27 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2S)-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
 DCK  DCK  (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium  ligand  27  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DCK
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
 DCK  C01   C  CH3   0  -0.562  -2.2714   0.2531  -1.5558
 DCK  N02   N  NT    1  -0.387  -2.2825  -0.0730  -0.1033
 DCK  C03   C  CH3   0  -0.550  -2.6114   1.1553   0.6788
 DCK  C04   C  CH3   0  -0.547  -3.3489  -1.0861   0.1507
 DCK  C05   C  CH2   0  -0.324  -0.9774  -0.6867   0.3333
 DCK  C06   C  CH1   0  -0.005   0.3016   0.0336  -0.0837
 DCK  O07   O  OH1   0  -0.644   0.4097   1.3420   0.4108
 DCK  C08   C  CH2   0  -0.610   1.4775  -0.8334   0.3544
 DCK  C09   C  C     0   0.558   2.7914  -0.3068  -0.1625
 DCK  O10   O  O     0  -0.438   2.9259   0.3202  -1.1824
 DCK  O11   O  OH1   0  -0.589   3.8015  -0.6531   0.6233
 DCK  H01   H  HCH3  0   0.299  -1.5849   1.0718  -1.7465
 DCK  H01A  H  HCH3  0   0.298  -1.9706  -0.6265  -2.1185
 DCK  H01B  H  HCH3  0   0.302  -3.2735   0.5513  -1.8508
 DCK  H03   H  HCH3  0   0.291  -3.6039   1.4934   0.3918
 DCK  H03A  H  HCH3  0   0.290  -2.6025   0.9141   1.7387
 DCK  H03B  H  HCH3  0   0.302  -1.8854   1.9312   0.4684
 DCK  H04   H  HCH3  0   0.296  -3.1616  -1.9648  -0.4604
 DCK  H04A  H  HCH3  0   0.297  -3.3384  -1.3592   1.2025
 DCK  H04B  H  HCH3  0   0.296  -4.3130  -0.6587  -0.1097
 DCK  H05   H  HCH2  0   0.307  -1.0366  -0.7906   1.4181
 DCK  H05A  H  HCH2  0   0.309  -0.9595  -1.6903  -0.0914
 DCK  H06   H  HCH1  0   0.276   0.3310   0.1174  -1.1717
 DCK  HO07  H  HOH1  0   0.456   0.4747   1.3148   1.3726
 DCK  H08   H  HCH2  0   0.288   1.5087  -0.9278   1.4427
 DCK  H08A  H  HCH2  0   0.307   1.3651  -1.8501  -0.0361
 DCK  HO11  H  HOH1  0   0.483   4.6398  -0.3471   0.2444

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
 DCK  C01  N02   single  1.489  0.020  1.489
 DCK  N02  C03   single  1.493  0.020  1.493
 DCK  N02  C04   single  1.493  0.020  1.493
 DCK  N02  C05   single  1.507  0.020  1.507
 DCK  C05  C06   single  1.526  0.020  1.526
 DCK  C06  O07   single  1.403  0.020  1.403
 DCK  C06  C08   single  1.525  0.020  1.525
 DCK  C08  C09   single  1.507  0.020  1.507
 DCK  C09  O10   double  1.205  0.020  1.205
 DCK  C09  O11   single  1.326  0.020  1.326
 DCK  C01  H01   single  0.970  0.020  1.090
 DCK  C01  H01A  single  0.970  0.020  1.090
 DCK  C01  H01B  single  0.970  0.020  1.090
 DCK  C03  H03   single  0.970  0.020  1.090
 DCK  C03  H03A  single  0.970  0.020  1.090
 DCK  C03  H03B  single  0.970  0.020  1.090
 DCK  C04  H04   single  0.970  0.020  1.090
 DCK  C04  H04A  single  0.970  0.020  1.090
 DCK  C04  H04B  single  0.970  0.020  1.090
 DCK  C05  H05   single  0.970  0.020  1.090
 DCK  C05  H05A  single  0.970  0.020  1.090
 DCK  C06  H06   single  0.970  0.020  1.090
 DCK  O07  HO07  single  0.850  0.020  0.980
 DCK  C08  H08   single  0.970  0.020  1.090
 DCK  C08  H08A  single  0.970  0.020  1.090
 DCK  O11  HO11  single  0.850  0.020  0.980

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
 DCK  H01B  C01  H01A  109.69  3.000
 DCK  H01B  C01  H01   109.19  3.000
 DCK  H01A  C01  H01   110.15  3.000
 DCK  H01B  C01  N02   108.56  3.000
 DCK  H01A  C01  N02   109.27  3.000
 DCK  H01   C01  N02   109.96  3.000
 DCK  C05   N02  C04   107.04  3.000
 DCK  C05   N02  C03   111.97  3.000
 DCK  C04   N02  C03   108.17  3.000
 DCK  C05   N02  C01   111.44  3.000
 DCK  C04   N02  C01   108.67  3.000
 DCK  C03   N02  C01   109.43  3.000
 DCK  H03B  C03  H03A  110.05  3.000
 DCK  H03B  C03  H03   109.74  3.000
 DCK  H03A  C03  H03   109.51  3.000
 DCK  H03B  C03  N02   109.87  3.000
 DCK  H03A  C03  N02   109.05  3.000
 DCK  H03   C03  N02   108.59  3.000
 DCK  H04B  C04  H04A  109.85  3.000
 DCK  H04B  C04  H04   109.65  3.000
 DCK  H04A  C04  H04   109.85  3.000
 DCK  H04B  C04  N02   109.04  3.000
 DCK  H04A  C04  N02   109.17  3.000
 DCK  H04   C04  N02   109.27  3.000
 DCK  H05A  C05  H05   107.49  3.000
 DCK  H05A  C05  C06   108.32  3.000
 DCK  H05   C05  C06   111.22  3.000
 DCK  H05A  C05  N02   106.05  3.000
 DCK  H05   C05  N02   106.25  3.000
 DCK  C06   C05  N02   117.03  3.000
 DCK  H06   C06  C08   108.01  3.000
 DCK  H06   C06  O07   106.12  3.000
 DCK  C08   C06  O07   111.68  3.000
 DCK  H06   C06  C05   109.34  3.000
 DCK  C08   C06  C05   107.42  3.000
 DCK  O07   C06  C05   114.11  3.000
 DCK  HO07  O07  C06   109.29  3.000
 DCK  H08A  C08  H08   106.13  3.000
 DCK  H08A  C08  C09   106.96  3.000
 DCK  H08   C08  C09   110.30  3.000
 DCK  H08A  C08  C06   110.26  3.000
 DCK  H08   C08  C06   110.93  3.000
 DCK  C09   C08  C06   112.03  3.000
 DCK  O11   C09  O10   123.55  3.000
 DCK  O11   C09  C08   111.70  3.000
 DCK  O10   C09  C08   124.72  3.000
 DCK  HO11  O11  C09   110.16  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
 DCK  CONST_01  HO11  O11  C09  C08  180.00   0.0  0
 DCK  Var_01    C06   C05  N02  C01   49.15  30.0  3
 DCK  Var_02    O10   C09  C08  C06  -28.98  30.0  3
 DCK  Var_03    H03   C03  N02  C01   61.62  30.0  3
 DCK  Var_04    H04   C04  N02  C01   57.65  30.0  3
 DCK  Var_05    H01   C01  N02  C03   55.45  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
 DCK  chir_01  C06  C05  O07  C08  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
 DCK  plan-1  C08   0.020
 DCK  plan-1  C09   0.020
 DCK  plan-1  O10   0.020
 DCK  plan-1  O11   0.020
 DCK  plan-1  HO11  0.020

