# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:39:57 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: dodecane-1,12-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCCCCCCCN
#
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
 297  297  'dodecane-1,12-diamine    '  ligand  42  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_297
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
 297  N1    N  NH2   0  -0.801   8.1737  -0.3376   0.0816
 297  C2    C  CH2   0  -0.272   6.9769   0.4921   0.0453
 297  C3    C  CH2   0  -0.425   5.7186  -0.3624   0.0338
 297  C4    C  CH2   0  -0.418   4.4416   0.4674   0.0064
 297  C5    C  CH2   0  -0.411   3.1750  -0.3794  -0.0067
 297  C6    C  CH2   0  -0.412   1.8980   0.4516  -0.0190
 297  C7    C  CH2   0  -0.412   0.6299  -0.3931  -0.0300
 297  C8    C  CH2   0  -0.412  -0.6470   0.4379  -0.0247
 297  C9    C  CH2   0  -0.412  -1.9147  -0.4073  -0.0346
 297  C10   C  CH2   0  -0.411  -3.1924   0.4226  -0.0127
 297  C11   C  CH2   0  -0.418  -4.4581  -0.4257  -0.0211
 297  C12   C  CH2   0  -0.425  -5.7364   0.4016   0.0220
 297  C13   C  CH2   0  -0.272  -6.9933  -0.4552   0.0091
 297  N14   N  NH2   0  -0.801  -8.1916   0.3712   0.0627
 297  HN1   H  HNH2  0   0.344   8.9952   0.2528   0.0555
 297  HN1A  H  HNH2  0   0.336   8.2149  -0.8179   0.9726
 297  H2    H  HCH2  0   0.185   6.9131   1.2046   0.8810
 297  H2A   H  HCH2  0   0.210   7.0056   1.0949  -0.8671
 297  H3    H  HCH2  0   0.211   5.7472  -1.0302  -0.8333
 297  H3A   H  HCH2  0   0.209   5.7117  -1.0074   0.9203
 297  H4    H  HCH2  0   0.208   4.4209   1.1337   0.8761
 297  H4A   H  HCH2  0   0.208   4.4499   1.1200  -0.8740
 297  H5    H  HCH2  0   0.207   3.1883  -1.0396  -0.8813
 297  H5A   H  HCH2  0   0.207   3.1703  -1.0381   0.8691
 297  H6    H  HCH2  0   0.206   1.8865   1.1107   0.8566
 297  H6A   H  HCH2  0   0.207   1.9024   1.1115  -0.8940
 297  H7    H  HCH2  0   0.206   0.6354  -1.0451  -0.9109
 297  H7A   H  HCH2  0   0.206   0.6313  -1.0602   0.8396
 297  H8    H  HCH2  0   0.206  -0.6520   1.0886   0.8573
 297  H8A   H  HCH2  0   0.206  -0.6494   1.1064  -0.8932
 297  H9    H  HCH2  0   0.206  -1.9149  -1.0508  -0.9217
 297  H9A   H  HCH2  0   0.206  -1.9067  -1.0825   0.8286
 297  H10   H  HCH2  0   0.207  -3.1923   1.0651   0.8752
 297  H10A  H  HCH2  0   0.207  -3.2022   1.0985  -0.8751
 297  H11   H  HCH2  0   0.208  -4.4638  -1.0583  -0.9160
 297  H11A  H  HCH2  0   0.208  -4.4385  -1.1111   0.8336
 297  H12   H  HCH2  0   0.209  -5.7335   1.0253   0.9236
 297  H12A  H  HCH2  0   0.211  -5.7633   1.0896  -0.8292
 297  H13   H  HCH2  0   0.210  -7.0183  -1.0353  -0.9180
 297  H13A  H  HCH2  0   0.186  -6.9302  -1.1881   0.8271
 297  HN14  H  HNH2  0   0.344  -9.0120  -0.2203   0.0240
 297  HN1B  H  HNH2  0   0.336  -8.2341   0.8324   0.9637

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
 297  N1   C2    single  1.457  0.020  1.457
 297  C2   C3    single  1.521  0.020  1.521
 297  C3   C4    single  1.523  0.020  1.523
 297  C4   C5    single  1.524  0.020  1.524
 297  C5   C6    single  1.524  0.020  1.524
 297  C6   C7    single  1.524  0.020  1.524
 297  C7   C8    single  1.524  0.020  1.524
 297  C8   C9    single  1.524  0.020  1.524
 297  C9   C10   single  1.524  0.020  1.524
 297  C10  C11   single  1.524  0.020  1.524
 297  C11  C12   single  1.523  0.020  1.523
 297  C12  C13   single  1.521  0.020  1.521
 297  C13  N14   single  1.457  0.020  1.457
 297  N1   HN1   single  0.890  0.020  1.040
 297  N1   HN1A  single  0.890  0.020  1.040
 297  C2   H2    single  0.970  0.020  1.090
 297  C2   H2A   single  0.970  0.020  1.090
 297  C3   H3    single  0.970  0.020  1.090
 297  C3   H3A   single  0.970  0.020  1.090
 297  C4   H4    single  0.970  0.020  1.090
 297  C4   H4A   single  0.970  0.020  1.090
 297  C5   H5    single  0.970  0.020  1.090
 297  C5   H5A   single  0.970  0.020  1.090
 297  C6   H6    single  0.970  0.020  1.090
 297  C6   H6A   single  0.970  0.020  1.090
 297  C7   H7    single  0.970  0.020  1.090
 297  C7   H7A   single  0.970  0.020  1.090
 297  C8   H8    single  0.970  0.020  1.090
 297  C8   H8A   single  0.970  0.020  1.090
 297  C9   H9    single  0.970  0.020  1.090
 297  C9   H9A   single  0.970  0.020  1.090
 297  C10  H10   single  0.970  0.020  1.090
 297  C10  H10A  single  0.970  0.020  1.090
 297  C11  H11   single  0.970  0.020  1.090
 297  C11  H11A  single  0.970  0.020  1.090
 297  C12  H12   single  0.970  0.020  1.090
 297  C12  H12A  single  0.970  0.020  1.090
 297  C13  H13   single  0.970  0.020  1.090
 297  C13  H13A  single  0.970  0.020  1.090
 297  N14  HN14  single  0.890  0.020  1.040
 297  N14  HN1B  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
 297  HN1A  N1   HN1   105.43  3.000
 297  HN1A  N1   C2    108.99  3.000
 297  HN1   N1   C2    109.51  3.000
 297  H2A   C2   H2    106.15  3.000
 297  H2A   C2   C3    108.96  3.000
 297  H2    C2   C3    108.76  3.000
 297  H2A   C2   N1    108.25  3.000
 297  H2    C2   N1    113.43  3.000
 297  C3    C2   N1    111.09  3.000
 297  H3A   C3   H3    106.37  3.000
 297  H3A   C3   C4    109.26  3.000
 297  H3    C3   C4    109.87  3.000
 297  H3A   C3   C2    109.24  3.000
 297  H3    C3   C2    109.09  3.000
 297  C4    C3   C2    112.80  3.000
 297  H4A   C4   H4    106.00  3.000
 297  H4A   C4   C5    109.29  3.000
 297  H4    C4   C5    109.21  3.000
 297  H4A   C4   C3    109.42  3.000
 297  H4    C4   C3    109.44  3.000
 297  C5    C4   C3    113.22  3.000
 297  H5A   C5   H5    106.01  3.000
 297  H5A   C5   C6    109.31  3.000
 297  H5    C5   C6    109.41  3.000
 297  H5A   C5   C4    109.31  3.000
 297  H5    C5   C4    109.36  3.000
 297  C6    C5   C4    113.18  3.000
 297  H6A   C6   H6    106.01  3.000
 297  H6A   C6   C7    109.35  3.000
 297  H6    C6   C7    109.29  3.000
 297  H6A   C6   C5    109.36  3.000
 297  H6    C6   C5    109.29  3.000
 297  C7    C6   C5    113.28  3.000
 297  H7A   C7   H7    106.00  3.000
 297  H7A   C7   C8    109.29  3.000
 297  H7    C7   C8    109.36  3.000
 297  H7A   C7   C6    109.31  3.000
 297  H7    C7   C6    109.36  3.000
 297  C8    C7   C6    113.27  3.000
 297  H8A   C8   H8    106.00  3.000
 297  H8A   C8   C9    109.35  3.000
 297  H8    C8   C9    109.32  3.000
 297  H8A   C8   C7    109.37  3.000
 297  H8    C8   C7    109.29  3.000
 297  C9    C8   C7    113.25  3.000
 297  H9A   C9   H9    106.01  3.000
 297  H9A   C9   C10   109.29  3.000
 297  H9    C9   C10   109.35  3.000
 297  H9A   C9   C8    109.30  3.000
 297  H9    C9   C8    109.34  3.000
 297  C10   C9   C8    113.30  3.000
 297  H10A  C10  H10   106.02  3.000
 297  H10A  C10  C11   109.37  3.000
 297  H10   C10  C11   109.32  3.000
 297  H10A  C10  C9    109.39  3.000
 297  H10   C10  C9    109.32  3.000
 297  C11   C10  C9    113.16  3.000
 297  H11A  C11  H11   106.02  3.000
 297  H11A  C11  C12   109.44  3.000
 297  H11   C11  C12   109.40  3.000
 297  H11A  C11  C10   109.21  3.000
 297  H11   C11  C10   109.28  3.000
 297  C12   C11  C10   113.24  3.000
 297  H12A  C12  H12   106.37  3.000
 297  H12A  C12  C13   109.09  3.000
 297  H12   C12  C13   109.24  3.000
 297  H12A  C12  C11   109.88  3.000
 297  H12   C12  C11   109.27  3.000
 297  C13   C12  C11   112.78  3.000
 297  H13A  C13  H13   106.15  3.000
 297  H13A  C13  N14   113.44  3.000
 297  H13   C13  N14   108.25  3.000
 297  H13A  C13  C12   108.76  3.000
 297  H13   C13  C12   108.95  3.000
 297  N14   C13  C12   111.10  3.000
 297  HN1B  N14  HN14  105.43  3.000
 297  HN1B  N14  C13   108.99  3.000
 297  HN14  N14  C13   109.51  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
 297  Var_01  C4    C3   C2   N1    179.57  30.0  3
 297  Var_02  C5    C4   C3   C2    179.94  30.0  3
 297  Var_03  C6    C5   C4   C3    179.38  30.0  3
 297  Var_04  C7    C6   C5   C4   -179.91  30.0  3
 297  Var_05  C8    C7   C6   C5    179.28  30.0  3
 297  Var_06  C9    C8   C7   C6   -179.96  30.0  3
 297  Var_07  C10   C9   C8   C7    179.32  30.0  3
 297  Var_08  C11   C10  C9   C8   -179.93  30.0  3
 297  Var_09  C12   C11  C10  C9    179.14  30.0  3
 297  Var_10  C13   C12  C11  C10   179.83  30.0  3
 297  Var_11  N14   C13  C12  C11   179.51  30.0  3
 297  Var_12  HN1   N1   C2   C3    178.02  30.0  3
 297  Var_13  HN14  N14  C13  C12   178.26  30.0  3

