# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:16:53 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-azaniumylbutylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCCC[NH3+]
#
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
 58I  58I  '4-azaniumylbutylazanium  '  ligand  20  6  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_58I
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
 58I  N2    N  NT3   1  -0.779   2.6459  -8.6007  28.3264
 58I  C4    C  CH2   0  -0.321   2.2551  -8.1160  26.9709
 58I  C3    C  CH2   0  -0.468   0.7994  -8.3967  26.6526
 58I  C2    C  CH2   0  -0.468  -0.1886  -7.5853  27.4863
 58I  C1    C  CH2   0  -0.321  -1.6440  -7.8666  27.1677
 58I  N1    N  NT3   1  -0.779  -2.0355  -7.3805  25.8130
 58I  HN21  H  HNT3  0   0.480   3.6413  -8.4514  28.4969
 58I  HN22  H  HNT3  0   0.474   2.1479  -8.1221  29.0775
 58I  H3    H  HNT3  0   0.471   2.4720  -9.6010  28.4366
 58I  H41   H  HCH2  0   0.308   2.9075  -8.6262  26.2669
 58I  H42   H  HCH2  0   0.298   2.4796  -7.0515  26.9415
 58I  H31   H  HCH2  0   0.271   0.6860  -8.1674  25.5906
 58I  H32   H  HCH2  0   0.266   0.5983  -9.4664  26.7593
 58I  H21   H  HCH2  0   0.271  -0.0751  -7.8131  28.5485
 58I  H22   H  HCH2  0   0.266   0.0119  -6.5154  27.3780
 58I  HN11  H  HCH2  0   0.308  -2.2969  -7.3583  27.8726
 58I  H1    H  HCH2  0   0.298  -1.8676  -8.9314  27.1954
 58I  H2    H  HNT3  0   0.480  -3.0314  -7.5272  25.6434
 58I  HN12  H  HNT3  0   0.471  -1.8590  -6.3807  25.7026
 58I  H14   H  HNT3  0   0.474  -1.5395  -7.8604  25.0611

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
 58I  N1  C1    single  1.492  0.020  1.492
 58I  C3  C4    single  1.516  0.020  1.516
 58I  C3  C2    single  1.526  0.020  1.526
 58I  C4  N2    single  1.492  0.020  1.492
 58I  C1  C2    single  1.516  0.020  1.516
 58I  N2  HN21  single  0.890  0.020  1.040
 58I  N2  HN22  single  0.890  0.020  1.040
 58I  N2  H3    single  0.890  0.020  1.040
 58I  C4  H41   single  0.970  0.020  1.090
 58I  C4  H42   single  0.970  0.020  1.090
 58I  C3  H31   single  0.970  0.020  1.090
 58I  C3  H32   single  0.970  0.020  1.090
 58I  C2  H21   single  0.970  0.020  1.090
 58I  C2  H22   single  0.970  0.020  1.090
 58I  C1  HN11  single  0.970  0.020  1.090
 58I  C1  H1    single  0.970  0.020  1.090
 58I  N1  H2    single  0.890  0.020  1.040
 58I  N1  HN12  single  0.890  0.020  1.040
 58I  N1  H14   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
 58I  H3    N2  HN22  107.27  3.000
 58I  H3    N2  HN21  106.94  3.000
 58I  HN22  N2  HN21  106.52  3.000
 58I  H3    N2  C4    111.82  3.000
 58I  HN22  N2  C4    112.87  3.000
 58I  HN21  N2  C4    111.08  3.000
 58I  H42   C4  H41   108.53  3.000
 58I  H42   C4  C3    111.93  3.000
 58I  H41   C4  C3    110.70  3.000
 58I  H42   C4  N2    106.76  3.000
 58I  H41   C4  N2    106.18  3.000
 58I  C3    C4  N2    112.47  3.000
 58I  H32   C3  H31   106.33  3.000
 58I  H32   C3  C2    110.35  3.000
 58I  H31   C3  C2    110.62  3.000
 58I  H32   C3  C4    109.70  3.000
 58I  H31   C3  C4    105.36  3.000
 58I  C2    C3  C4    114.10  3.000
 58I  H22   C2  H21   106.34  3.000
 58I  H22   C2  C1    109.67  3.000
 58I  H21   C2  C1    105.39  3.000
 58I  H22   C2  C3    110.32  3.000
 58I  H21   C2  C3    110.67  3.000
 58I  C1    C2  C3    114.07  3.000
 58I  H1    C1  HN11  108.52  3.000
 58I  H1    C1  N1    106.74  3.000
 58I  HN11  C1  N1    106.20  3.000
 58I  H1    C1  C2    111.92  3.000
 58I  HN11  C1  C2    110.70  3.000
 58I  N1    C1  C2    112.48  3.000
 58I  H14   N1  HN12  107.27  3.000
 58I  H14   N1  H2    106.51  3.000
 58I  HN12  N1  H2    106.93  3.000
 58I  H14   N1  C1    112.85  3.000
 58I  HN12  N1  C1    111.83  3.000
 58I  H2    N1  C1    111.10  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
 58I  Var_01  C2    C3  C4  N2    68.43  30.0  1
 58I  Var_02  C1    C2  C3  C4  -179.99  30.0  3
 58I  Var_03  N1    C1  C2  C3   -68.52  30.0  1
 58I  Var_04  HN21  N2  C4  C3   176.62  30.0  3
 58I  Var_05  H2    N1  C1  C2  -176.42  30.0  3

