# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 23:15:52 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: N-(6-aminohexyl)hexane-1,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCNCCCCCCN
#
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
 DRE  DRE  N-(6-aminohexyl)hexane-1,6-diamine  ligand  44  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DRE
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
 DRE  NAA   N  NH2   0  -0.801   8.7297  -0.3287   0.0713
 DRE  CAB   C  CH2   0  -0.272   7.5234   0.4872   0.0390
 DRE  CAC   C  CH2   0  -0.425   6.2756  -0.3824   0.0179
 DRE  CAD   C  CH2   0  -0.417   4.9888   0.4321  -0.0049
 DRE  CAE   C  CH2   0  -0.415   3.7342  -0.4323  -0.0296
 DRE  CAF   C  CH2   0  -0.441   2.4482   0.3844  -0.0320
 DRE  CAG   C  CH2   0  -0.247   1.2012  -0.4854  -0.0619
 DRE  NAH   N  NH1   0  -0.601  -0.0086   0.3145  -0.0603
 DRE  CAI   C  CH2   0  -0.247  -1.2183  -0.4855  -0.0676
 DRE  CAJ   C  CH2   0  -0.441  -2.4657   0.3840  -0.0386
 DRE  CAK   C  CH2   0  -0.415  -3.7512  -0.4333  -0.0468
 DRE  CAL   C  CH2   0  -0.417  -5.0067   0.4298  -0.0216
 DRE  CAM   C  CH2   0  -0.425  -6.2926  -0.3864  -0.0097
 DRE  CAN   C  CH2   0  -0.272  -7.5416   0.4817   0.0080
 DRE  NAO   N  NH2   0  -0.801  -8.7471  -0.3357   0.0278
 DRE  HAA1  H  HNH2  0   0.344   9.5444   0.2714   0.0493
 DRE  HAA2  H  HNH2  0   0.336   8.7760  -0.8134   0.9596
 DRE  HAB1  H  HCH2  0   0.186   7.4493   1.1923   0.8801
 DRE  HAB2  H  HCH2  0   0.210   7.5468   1.0974  -0.8684
 DRE  HAC1  H  HCH2  0   0.211   6.3140  -1.0428  -0.8545
 DRE  HAC2  H  HCH2  0   0.209   6.2747  -1.0346   0.8992
 DRE  HAD1  H  HCH2  0   0.209   4.9569   1.0894   0.8712
 DRE  HAD2  H  HCH2  0   0.209   4.9905   1.0925  -0.8793
 DRE  HAE1  H  HCH2  0   0.210   3.7569  -1.0791  -0.9137
 DRE  HAE2  H  HCH2  0   0.210   3.7401  -1.1024   0.8370
 DRE  HAF1  H  HCH2  0   0.212   2.4239   1.0226   0.8591
 DRE  HAF2  H  HCH2  0   0.214   2.4381   1.0576  -0.8949
 DRE  HAG1  H  HCH2  0   0.210   1.2081  -1.0935  -0.9731
 DRE  HAG2  H  HCH2  0   0.181   1.2361  -1.1984   0.7793
 DRE  HAH   H  HNH1  0   0.333  -0.0106   0.8959   0.7709
 DRE  HAI1  H  HCH2  0   0.210  -1.2229  -1.0909  -0.9807
 DRE  HAI2  H  HCH2  0   0.181  -1.2555  -1.2011   0.7712
 DRE  HAJ1  H  HCH2  0   0.212  -2.4458   1.0172   0.8560
 DRE  HAJ2  H  HCH2  0   0.214  -2.4512   1.0618  -0.8978
 DRE  HAK1  H  HCH2  0   0.210  -3.7700  -1.0741  -0.9354
 DRE  HAK2  H  HCH2  0   0.210  -3.7600  -1.1094   0.8152
 DRE  HAL1  H  HCH2  0   0.209  -4.9791   1.0811   0.8592
 DRE  HAL2  H  HCH2  0   0.209  -5.0056   1.0962  -0.8913
 DRE  HAM1  H  HCH2  0   0.211  -6.3248  -1.0429  -0.8853
 DRE  HAM2  H  HCH2  0   0.209  -6.2964  -1.0425   0.8686
 DRE  HAN1  H  HCH2  0   0.186  -7.4735   1.1823   0.8534
 DRE  HAN2  H  HCH2  0   0.210  -7.5596   1.0969  -0.8963
 DRE  HAO1  H  HNH2  0   0.336  -8.7982  -0.8263   0.9127
 DRE  HAO2  H  HNH2  0   0.344  -9.5625   0.2632   0.0046

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
 DRE  NAA  CAB   single  1.457  0.020  1.457
 DRE  NAA  HAA1  single  0.890  0.020  1.040
 DRE  NAA  HAA2  single  0.890  0.020  1.040
 DRE  CAB  CAC   single  1.521  0.020  1.521
 DRE  CAB  HAB1  single  0.970  0.020  1.090
 DRE  CAB  HAB2  single  0.970  0.020  1.090
 DRE  CAC  CAD   single  1.523  0.020  1.523
 DRE  CAC  HAC1  single  0.970  0.020  1.090
 DRE  CAC  HAC2  single  0.970  0.020  1.090
 DRE  CAD  CAE   single  1.524  0.020  1.524
 DRE  CAD  HAD1  single  0.970  0.020  1.090
 DRE  CAD  HAD2  single  0.970  0.020  1.090
 DRE  CAE  CAF   single  1.523  0.020  1.523
 DRE  CAE  HAE1  single  0.970  0.020  1.090
 DRE  CAE  HAE2  single  0.970  0.020  1.090
 DRE  CAF  CAG   single  1.521  0.020  1.521
 DRE  CAF  HAF1  single  0.970  0.020  1.090
 DRE  CAF  HAF2  single  0.970  0.020  1.090
 DRE  CAG  NAH   single  1.450  0.020  1.450
 DRE  CAG  HAG1  single  0.970  0.020  1.090
 DRE  CAG  HAG2  single  0.970  0.020  1.090
 DRE  NAH  CAI   single  1.450  0.020  1.450
 DRE  NAH  HAH   single  0.890  0.020  1.040
 DRE  CAI  CAJ   single  1.521  0.020  1.521
 DRE  CAI  HAI1  single  0.970  0.020  1.090
 DRE  CAI  HAI2  single  0.970  0.020  1.090
 DRE  CAJ  CAK   single  1.523  0.020  1.523
 DRE  CAJ  HAJ1  single  0.970  0.020  1.090
 DRE  CAJ  HAJ2  single  0.970  0.020  1.090
 DRE  CAK  CAL   single  1.524  0.020  1.524
 DRE  CAK  HAK1  single  0.970  0.020  1.090
 DRE  CAK  HAK2  single  0.970  0.020  1.090
 DRE  CAL  CAM   single  1.523  0.020  1.523
 DRE  CAL  HAL1  single  0.970  0.020  1.090
 DRE  CAL  HAL2  single  0.970  0.020  1.090
 DRE  CAM  CAN   single  1.521  0.020  1.521
 DRE  CAM  HAM1  single  0.970  0.020  1.090
 DRE  CAM  HAM2  single  0.970  0.020  1.090
 DRE  CAN  NAO   single  1.457  0.020  1.457
 DRE  CAN  HAN1  single  0.970  0.020  1.090
 DRE  CAN  HAN2  single  0.970  0.020  1.090
 DRE  NAO  HAO1  single  0.890  0.020  1.040
 DRE  NAO  HAO2  single  0.890  0.020  1.040

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
 DRE  HAA2  NAA  HAA1  105.43  3.000
 DRE  HAA2  NAA  CAB   108.99  3.000
 DRE  HAA1  NAA  CAB   109.51  3.000
 DRE  HAB2  CAB  HAB1  106.15  3.000
 DRE  HAB2  CAB  CAC   108.96  3.000
 DRE  HAB1  CAB  CAC   108.77  3.000
 DRE  HAB2  CAB  NAA   108.25  3.000
 DRE  HAB1  CAB  NAA   113.44  3.000
 DRE  CAC   CAB  NAA   111.07  3.000
 DRE  HAC2  CAC  HAC1  106.36  3.000
 DRE  HAC2  CAC  CAD   109.24  3.000
 DRE  HAC1  CAC  CAD   109.89  3.000
 DRE  HAC2  CAC  CAB   109.24  3.000
 DRE  HAC1  CAC  CAB   109.09  3.000
 DRE  CAD   CAC  CAB   112.80  3.000
 DRE  HAD2  CAD  HAD1  106.05  3.000
 DRE  HAD2  CAD  CAE   109.29  3.000
 DRE  HAD1  CAD  CAE   109.23  3.000
 DRE  HAD2  CAD  CAC   109.44  3.000
 DRE  HAD1  CAD  CAC   109.48  3.000
 DRE  CAE   CAD  CAC   113.11  3.000
 DRE  HAE2  CAE  HAE1  106.08  3.000
 DRE  HAE2  CAE  CAF   109.49  3.000
 DRE  HAE1  CAE  CAF   109.44  3.000
 DRE  HAE2  CAE  CAD   109.25  3.000
 DRE  HAE1  CAE  CAD   109.33  3.000
 DRE  CAF   CAE  CAD   113.01  3.000
 DRE  HAF2  CAF  HAF1  106.41  3.000
 DRE  HAF2  CAF  CAG   109.19  3.000
 DRE  HAF1  CAF  CAG   109.32  3.000
 DRE  HAF2  CAF  CAE   109.80  3.000
 DRE  HAF1  CAF  CAE   109.24  3.000
 DRE  CAG   CAF  CAE   112.68  3.000
 DRE  HAG2  CAG  HAG1  105.98  3.000
 DRE  HAG2  CAG  NAH   112.46  3.000
 DRE  HAG1  CAG  NAH   108.20  3.000
 DRE  HAG2  CAG  CAF   109.19  3.000
 DRE  HAG1  CAG  CAF   109.19  3.000
 DRE  NAH   CAG  CAF   111.62  3.000
 DRE  HAH   NAH  CAI   108.58  3.000
 DRE  HAH   NAH  CAG   108.58  3.000
 DRE  CAI   NAH  CAG   113.05  3.000
 DRE  HAI2  CAI  HAI1  105.97  3.000
 DRE  HAI2  CAI  CAJ   109.19  3.000
 DRE  HAI1  CAI  CAJ   109.17  3.000
 DRE  HAI2  CAI  NAH   112.47  3.000
 DRE  HAI1  CAI  NAH   108.21  3.000
 DRE  CAJ   CAI  NAH   111.63  3.000
 DRE  HAJ2  CAJ  HAJ1  106.42  3.000
 DRE  HAJ2  CAJ  CAK   109.83  3.000
 DRE  HAJ1  CAJ  CAK   109.24  3.000
 DRE  HAJ2  CAJ  CAI   109.16  3.000
 DRE  HAJ1  CAJ  CAI   109.32  3.000
 DRE  CAK   CAJ  CAI   112.67  3.000
 DRE  HAK2  CAK  HAK1  106.08  3.000
 DRE  HAK2  CAK  CAL   109.26  3.000
 DRE  HAK1  CAK  CAL   109.30  3.000
 DRE  HAK2  CAK  CAJ   109.49  3.000
 DRE  HAK1  CAK  CAJ   109.43  3.000
 DRE  CAL   CAK  CAJ   113.04  3.000
 DRE  HAL2  CAL  HAL1  106.05  3.000
 DRE  HAL2  CAL  CAM   109.44  3.000
 DRE  HAL1  CAL  CAM   109.48  3.000
 DRE  HAL2  CAL  CAK   109.30  3.000
 DRE  HAL1  CAL  CAK   109.22  3.000
 DRE  CAM   CAL  CAK   113.09  3.000
 DRE  HAM2  CAM  HAM1  106.37  3.000
 DRE  HAM2  CAM  CAN   109.23  3.000
 DRE  HAM1  CAM  CAN   109.11  3.000
 DRE  HAM2  CAM  CAL   109.26  3.000
 DRE  HAM1  CAM  CAL   109.88  3.000
 DRE  CAN   CAM  CAL   112.80  3.000
 DRE  HAN2  CAN  HAN1  106.15  3.000
 DRE  HAN2  CAN  NAO   108.25  3.000
 DRE  HAN1  CAN  NAO   113.46  3.000
 DRE  HAN2  CAN  CAM   108.96  3.000
 DRE  HAN1  CAN  CAM   108.76  3.000
 DRE  NAO   CAN  CAM   111.07  3.000
 DRE  HAO2  NAO  HAO1  105.42  3.000
 DRE  HAO2  NAO  CAN   109.54  3.000
 DRE  HAO1  NAO  CAN   108.99  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
 DRE  Var_01  CAD   CAC  CAB  NAA   179.54  30.0  3
 DRE  Var_02  CAE   CAD  CAC  CAB   179.86  30.0  3
 DRE  Var_03  CAF   CAE  CAD  CAC   179.16  30.0  3
 DRE  Var_04  CAG   CAF  CAE  CAD   179.79  30.0  3
 DRE  Var_05  NAH   CAG  CAF  CAE   179.86  30.0  3
 DRE  Var_06  CAI   NAH  CAG  CAF  -179.10  30.0  3
 DRE  Var_07  CAJ   CAI  NAH  CAG   178.90  30.0  3
 DRE  Var_08  CAK   CAJ  CAI  NAH   179.95  30.0  3
 DRE  Var_09  CAL   CAK  CAJ  CAI  -179.85  30.0  3
 DRE  Var_10  CAM   CAL  CAK  CAJ  -179.18  30.0  3
 DRE  Var_11  CAN   CAM  CAL  CAK  -179.70  30.0  3
 DRE  Var_12  NAO   CAN  CAM  CAL  -179.62  30.0  3
 DRE  Var_13  HAA1  NAA  CAB  CAC   177.86  30.0  3
 DRE  Var_14  HAO1  NAO  CAN  CAM    67.22  30.0  3

