# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:15:59 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N-(hydroxymethyl)-N,N-dimethylhexan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[N+](C)(C)CO
#
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
 DR0  DR0  N-(hydroxymethyl)-N,N-dimethylhexan-1-aminium  ligand  33  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_DR0
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
 DR0  CAJ   C  CH3   0  -0.663   5.5831  -0.2792   0.0188
 DR0  CAI   C  CH2   0  -0.421   4.3183   0.5679   0.0398
 DR0  CAH   C  CH2   0  -0.410   3.0495  -0.2760   0.0257
 DR0  CAG   C  CH2   0  -0.416   1.7769   0.5610   0.0374
 DR0  CAF   C  CH2   0  -0.472   0.5175  -0.3021   0.0131
 DR0  CAE   C  CH2   0  -0.315  -0.7096   0.5896   0.0015
 DR0  NAD   N  NT    1  -0.406  -2.0362  -0.1195  -0.0431
 DR0  CAC   C  CH3   0  -0.560  -2.1336  -0.9984  -1.2388
 DR0  CAK   C  CH3   0  -0.572  -2.2517  -0.9200   1.1898
 DR0  CAB   C  CH2   0  -0.043  -3.0946   0.9792  -0.1348
 DR0  OAA   O  OH1   0  -0.625  -4.3638   0.4757  -0.1786
 DR0  HAJ1  H  HCH3  0   0.227   6.4820   0.3381   0.0312
 DR0  HAJ2  H  HCH3  0   0.217   5.6260  -0.9431   0.8844
 DR0  HAJ3  H  HCH3  0   0.217   5.6229  -0.9028  -0.8765
 DR0  HAI1  H  HCH2  0   0.213   4.3178   1.2083   0.9273
 DR0  HAI2  H  HCH2  0   0.213   4.3134   1.2425  -0.8219
 DR0  HAH1  H  HCH2  0   0.213   3.0527  -0.9191  -0.8612
 DR0  HAH2  H  HCH2  0   0.214   3.0512  -0.9489   0.8901
 DR0  HAG1  H  HCH2  0   0.226   1.7672   1.2003   0.9260
 DR0  HAG2  H  HCH2  0   0.225   1.7759   1.2327  -0.8271
 DR0  HAF1  H  HCH2  0   0.252   0.5443  -0.9391  -0.8733
 DR0  HAF2  H  HCH2  0   0.252   0.5200  -0.9585   0.8859
 DR0  HAE1  H  HCH2  0   0.300  -0.7275   1.2203   0.8916
 DR0  HAE2  H  HCH2  0   0.299  -0.6852   1.2429  -0.8719
 DR0  HAC1  H  HCH3  0   0.295  -1.4383  -1.8258  -1.1411
 DR0  HAC2  H  HCH3  0   0.300  -3.1429  -1.3908  -1.3141
 DR0  HAC3  H  HCH3  0   0.291  -1.8940  -0.4199  -2.1278
 DR0  HAK1  H  HCH3  0   0.294  -2.1956  -0.2673   2.0581
 DR0  HAK2  H  HCH3  0   0.297  -3.2255  -1.3995   1.1498
 DR0  HAK3  H  HCH3  0   0.300  -1.4922  -1.6917   1.2626
 DR0  HAB1  H  HCH2  0   0.286  -2.9116   1.6382   0.7163
 DR0  HAB2  H  HCH2  0   0.289  -2.8838   1.5081  -1.0637
 DR0  HAA   H  HOH1  0   0.482  -4.7187   0.3828   0.7118

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
 DR0  CAJ  CAI   single  1.522  0.020  1.522
 DR0  CAJ  HAJ1  single  0.970  0.020  1.090
 DR0  CAJ  HAJ2  single  0.970  0.020  1.090
 DR0  CAJ  HAJ3  single  0.970  0.020  1.090
 DR0  CAI  CAH   single  1.524  0.020  1.524
 DR0  CAI  HAI1  single  0.970  0.020  1.090
 DR0  CAI  HAI2  single  0.970  0.020  1.090
 DR0  CAH  CAG   single  1.523  0.020  1.523
 DR0  CAH  HAH1  single  0.970  0.020  1.090
 DR0  CAH  HAH2  single  0.970  0.020  1.090
 DR0  CAG  CAF   single  1.527  0.020  1.527
 DR0  CAG  HAG1  single  0.970  0.020  1.090
 DR0  CAG  HAG2  single  0.970  0.020  1.090
 DR0  CAF  CAE   single  1.517  0.020  1.517
 DR0  CAF  HAF1  single  0.970  0.020  1.090
 DR0  CAF  HAF2  single  0.970  0.020  1.090
 DR0  CAE  NAD   single  1.505  0.020  1.505
 DR0  CAE  HAE1  single  0.970  0.020  1.090
 DR0  CAE  HAE2  single  0.970  0.020  1.090
 DR0  NAD  CAC   single  1.487  0.020  1.487
 DR0  NAD  CAK   single  1.486  0.020  1.486
 DR0  NAD  CAB   single  1.528  0.020  1.528
 DR0  CAC  HAC1  single  0.970  0.020  1.090
 DR0  CAC  HAC2  single  0.970  0.020  1.090
 DR0  CAC  HAC3  single  0.970  0.020  1.090
 DR0  CAK  HAK1  single  0.970  0.020  1.090
 DR0  CAK  HAK2  single  0.970  0.020  1.090
 DR0  CAK  HAK3  single  0.970  0.020  1.090
 DR0  CAB  OAA   single  1.366  0.020  1.366
 DR0  CAB  HAB1  single  0.970  0.020  1.090
 DR0  CAB  HAB2  single  0.970  0.020  1.090
 DR0  OAA  HAA   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
 DR0  HAJ3  CAJ  HAJ2  107.55  3.000
 DR0  HAJ3  CAJ  HAJ1  107.61  3.000
 DR0  HAJ2  CAJ  HAJ1  107.63  3.000
 DR0  HAJ3  CAJ  CAI   111.06  3.000
 DR0  HAJ2  CAJ  CAI   111.10  3.000
 DR0  HAJ1  CAJ  CAI   111.69  3.000
 DR0  HAI2  CAI  HAI1  106.13  3.000
 DR0  HAI2  CAI  CAH   109.29  3.000
 DR0  HAI1  CAI  CAH   109.34  3.000
 DR0  HAI2  CAI  CAJ   109.63  3.000
 DR0  HAI1  CAI  CAJ   109.70  3.000
 DR0  CAH   CAI  CAJ   112.55  3.000
 DR0  HAH2  CAH  HAH1  106.15  3.000
 DR0  HAH2  CAH  CAG   109.44  3.000
 DR0  HAH1  CAH  CAG   109.34  3.000
 DR0  HAH2  CAH  CAI   109.37  3.000
 DR0  HAH1  CAH  CAI   109.27  3.000
 DR0  CAG   CAH  CAI   113.03  3.000
 DR0  HAG2  CAG  HAG1  106.42  3.000
 DR0  HAG2  CAG  CAF   109.48  3.000
 DR0  HAG1  CAG  CAF   109.61  3.000
 DR0  HAG2  CAG  CAH   109.38  3.000
 DR0  HAG1  CAG  CAH   109.54  3.000
 DR0  CAF   CAG  CAH   112.23  3.000
 DR0  HAF2  CAF  HAF1  107.34  3.000
 DR0  HAF2  CAF  CAE   111.18  3.000
 DR0  HAF1  CAF  CAE   110.89  3.000
 DR0  HAF2  CAF  CAG   108.97  3.000
 DR0  HAF1  CAF  CAG   108.81  3.000
 DR0  CAE   CAF  CAG   109.57  3.000
 DR0  HAE2  CAE  HAE1  107.89  3.000
 DR0  HAE2  CAE  NAD   106.15  3.000
 DR0  HAE1  CAE  NAD   106.39  3.000
 DR0  HAE2  CAE  CAF   109.88  3.000
 DR0  HAE1  CAE  CAF   110.30  3.000
 DR0  NAD   CAE  CAF   115.87  3.000
 DR0  CAB   NAD  CAK   109.68  3.000
 DR0  CAB   NAD  CAC   109.34  3.000
 DR0  CAK   NAD  CAC   109.84  3.000
 DR0  CAB   NAD  CAE   105.87  3.000
 DR0  CAK   NAD  CAE   110.93  3.000
 DR0  CAC   NAD  CAE   111.10  3.000
 DR0  HAC3  CAC  HAC2  109.91  3.000
 DR0  HAC3  CAC  HAC1  109.76  3.000
 DR0  HAC2  CAC  HAC1  109.05  3.000
 DR0  HAC3  CAC  NAD   109.18  3.000
 DR0  HAC2  CAC  NAD   109.29  3.000
 DR0  HAC1  CAC  NAD   109.65  3.000
 DR0  HAK3  CAK  HAK2  108.42  3.000
 DR0  HAK3  CAK  HAK1  109.70  3.000
 DR0  HAK2  CAK  HAK1  109.91  3.000
 DR0  HAK3  CAK  NAD   109.71  3.000
 DR0  HAK2  CAK  NAD   109.71  3.000
 DR0  HAK1  CAK  NAD   109.37  3.000
 DR0  HAB2  CAB  HAB1  109.82  3.000
 DR0  HAB2  CAB  OAA   109.35  3.000
 DR0  HAB1  CAB  OAA   113.77  3.000
 DR0  HAB2  CAB  NAD   105.44  3.000
 DR0  HAB1  CAB  NAD   105.73  3.000
 DR0  OAA   CAB  NAD   112.36  3.000
 DR0  HAA   OAA  CAB   110.38  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
 DR0  Var_01  CAG   CAH  CAI  CAJ  -179.63  30.0  3
 DR0  Var_02  CAF   CAG  CAH  CAI   179.60  30.0  3
 DR0  Var_03  CAE   CAF  CAG  CAH  -179.01  30.0  3
 DR0  Var_04  NAD   CAE  CAF  CAG   179.14  30.0  3
 DR0  Var_05  CAC   NAD  CAE  CAF   -57.96  30.0  3
 DR0  Var_06  OAA   CAB  NAD  CAE  -179.78  30.0  3
 DR0  Var_07  HAJ1  CAJ  CAI  CAH  -179.89  30.0  3
 DR0  Var_08  HAC1  CAC  NAD  CAE    67.99  30.0  3
 DR0  Var_09  HAK1  CAK  NAD  CAE    57.74  30.0  3

