# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 09:57:28 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: octane-1,8-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCCCN
#
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
 DIA  DIA  'octane-1,8-diamine       '  ligand  30  10  .  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_DIA
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
 DIA  N1    N  NH2   0  -0.801  -0.2922   0.0137   5.6426
 DIA  C1    C  CH2   0  -0.272   0.5209  -0.0247   4.4347
 DIA  C2    C  CH2   0  -0.425  -0.3506  -0.0066   3.1881
 DIA  C3    C  CH2   0  -0.418   0.4612  -0.0345   1.8994
 DIA  C4    C  CH2   0  -0.410  -0.4040  -0.0228   0.6451
 DIA  C5    C  CH2   0  -0.410   0.4080  -0.0279  -0.6437
 DIA  C6    C  CH2   0  -0.418  -0.4567  -0.0167  -1.8984
 DIA  C7    C  CH2   0  -0.425   0.3563   0.0021  -3.1863
 DIA  C8    C  CH2   0  -0.272  -0.5138   0.0075  -4.4340
 DIA  N8    N  NH2   0  -0.801   0.3018   0.0340  -5.6406
 DIA  HN11  H  HNH2  0   0.344   0.3077  -0.0315   6.4565
 DIA  HN12  H  HNH2  0   0.336  -0.7568   0.9121   5.6996
 DIA  HC11  H  HCH2  0   0.185   1.2483   0.7980   4.3700
 DIA  HC12  H  HCH2  0   0.210   1.1066  -0.9485   4.4456
 DIA  HC21  H  HCH2  0   0.211  -1.0337  -0.8616   3.2161
 DIA  HC22  H  HCH2  0   0.209  -0.9792   0.8916   3.1998
 DIA  HC31  H  HCH2  0   0.208   1.1403   0.8252   1.8770
 DIA  HC32  H  HCH2  0   0.208   1.1002  -0.9248   1.8900
 DIA  HC41  H  HCH2  0   0.207  -1.0732  -0.8905   0.6573
 DIA  HC42  H  HCH2  0   0.207  -1.0533   0.8602   0.6609
 DIA  HC51  H  HCH2  0   0.207   1.0743   0.8422  -0.6555
 DIA  HC52  H  HCH2  0   0.207   1.0600  -0.9084  -0.6599
 DIA  HC61  H  HCH2  0   0.208  -1.1125  -0.8946  -1.8941
 DIA  HC62  H  HCH2  0   0.208  -1.1191   0.8559  -1.8723
 DIA  HC71  H  HCH2  0   0.209   1.0030   0.8874  -3.1930
 DIA  HC72  H  HCH2  0   0.211   1.0224  -0.8664  -3.2184
 DIA  HC81  H  HCH2  0   0.210  -1.1188  -0.9037  -4.4496
 DIA  HC82  H  HCH2  0   0.186  -1.2238   0.8451  -4.3670
 DIA  HN81  H  HNH2  0   0.344  -0.2978   0.0009  -6.4552
 DIA  HN82  H  HNH2  0   0.336   0.7809   0.9250  -5.6951

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
 DIA  N1  C1    single  1.457  0.020  1.457
 DIA  N1  HN11  single  0.890  0.020  1.040
 DIA  N1  HN12  single  0.890  0.020  1.040
 DIA  C1  C2    single  1.521  0.020  1.521
 DIA  C1  HC11  single  0.970  0.020  1.090
 DIA  C1  HC12  single  0.970  0.020  1.090
 DIA  C2  C3    single  1.523  0.020  1.523
 DIA  C2  HC21  single  0.970  0.020  1.090
 DIA  C2  HC22  single  0.970  0.020  1.090
 DIA  C3  C4    single  1.524  0.020  1.524
 DIA  C3  HC31  single  0.970  0.020  1.090
 DIA  C3  HC32  single  0.970  0.020  1.090
 DIA  C4  C5    single  1.523  0.020  1.523
 DIA  C4  HC41  single  0.970  0.020  1.090
 DIA  C4  HC42  single  0.970  0.020  1.090
 DIA  C5  C6    single  1.524  0.020  1.524
 DIA  C5  HC51  single  0.970  0.020  1.090
 DIA  C5  HC52  single  0.970  0.020  1.090
 DIA  C6  C7    single  1.523  0.020  1.523
 DIA  C6  HC61  single  0.970  0.020  1.090
 DIA  C6  HC62  single  0.970  0.020  1.090
 DIA  C7  C8    single  1.521  0.020  1.521
 DIA  C7  HC71  single  0.970  0.020  1.090
 DIA  C7  HC72  single  0.970  0.020  1.090
 DIA  C8  N8    single  1.457  0.020  1.457
 DIA  C8  HC81  single  0.970  0.020  1.090
 DIA  C8  HC82  single  0.970  0.020  1.090
 DIA  N8  HN81  single  0.890  0.020  1.040
 DIA  N8  HN82  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
 DIA  HN12  N1  HN11  105.44  3.000
 DIA  HN12  N1  C1    109.03  3.000
 DIA  HN11  N1  C1    109.56  3.000
 DIA  HC12  C1  HC11  106.15  3.000
 DIA  HC12  C1  C2    108.97  3.000
 DIA  HC11  C1  C2    108.77  3.000
 DIA  HC12  C1  N1    108.23  3.000
 DIA  HC11  C1  N1    113.46  3.000
 DIA  C2    C1  N1    111.07  3.000
 DIA  HC22  C2  HC21  106.36  3.000
 DIA  HC22  C2  C3    109.25  3.000
 DIA  HC21  C2  C3    109.87  3.000
 DIA  HC22  C2  C1    109.24  3.000
 DIA  HC21  C2  C1    109.10  3.000
 DIA  C3    C2  C1    112.82  3.000
 DIA  HC32  C3  HC31  106.01  3.000
 DIA  HC32  C3  C4    109.28  3.000
 DIA  HC31  C3  C4    109.21  3.000
 DIA  HC32  C3  C2    109.45  3.000
 DIA  HC31  C3  C2    109.46  3.000
 DIA  C4    C3  C2    113.18  3.000
 DIA  HC42  C4  HC41  106.02  3.000
 DIA  HC42  C4  C5    109.31  3.000
 DIA  HC41  C4  C5    109.41  3.000
 DIA  HC42  C4  C3    109.31  3.000
 DIA  HC41  C4  C3    109.36  3.000
 DIA  C5    C4  C3    113.19  3.000
 DIA  HC52  C5  HC51  106.03  3.000
 DIA  HC52  C5  C6    109.36  3.000
 DIA  HC51  C5  C6    109.29  3.000
 DIA  HC52  C5  C4    109.41  3.000
 DIA  HC51  C5  C4    109.30  3.000
 DIA  C6    C5  C4    113.21  3.000
 DIA  HC62  C6  HC61  106.02  3.000
 DIA  HC62  C6  C7    109.45  3.000
 DIA  HC61  C6  C7    109.43  3.000
 DIA  HC62  C6  C5    109.22  3.000
 DIA  HC61  C6  C5    109.30  3.000
 DIA  C7    C6  C5    113.17  3.000
 DIA  HC72  C7  HC71  106.35  3.000
 DIA  HC72  C7  C8    109.08  3.000
 DIA  HC71  C7  C8    109.24  3.000
 DIA  HC72  C7  C6    109.86  3.000
 DIA  HC71  C7  C6    109.26  3.000
 DIA  C8    C7  C6    112.85  3.000
 DIA  HC82  C8  HC81  106.16  3.000
 DIA  HC82  C8  N8    113.45  3.000
 DIA  HC81  C8  N8    108.24  3.000
 DIA  HC82  C8  C7    108.78  3.000
 DIA  HC81  C8  C7    108.97  3.000
 DIA  N8    C8  C7    111.05  3.000
 DIA  HN82  N8  HN81  105.40  3.000
 DIA  HN82  N8  C8    108.99  3.000
 DIA  HN81  N8  C8    109.53  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
 DIA  Var_01  C3    C2  C1  N1  179.54  30.0  3
 DIA  Var_02  C4    C3  C2  C1  179.75  30.0  3
 DIA  Var_03  C5    C4  C3  C2  179.07  30.0  3
 DIA  Var_04  C6    C5  C4  C3  179.98  30.0  3
 DIA  Var_05  C7    C6  C5  C4  179.03  30.0  3
 DIA  Var_06  C8    C7  C6  C5  179.77  30.0  3
 DIA  Var_07  N8    C8  C7  C6  179.64  30.0  3
 DIA  Var_08  HN11  N1  C1  C2  178.06  30.0  3
 DIA  Var_09  HN81  N8  C8  C7  177.82  30.0  3

