# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:16:15 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: N~1~-(3-azaniumylpropyl)butane-1,4-diaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCCC[NH2+]CCC[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
 SR0  SR0  N~1~-(3-azaniumylpropyl)butane-1,4-diaminium  ligand  32  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SR0
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
 SR0  N1   N  NT3   1  -0.777   5.6061   0.2662   0.0131
 SR0  C2   C  CH2   0  -0.303   4.3474  -0.5225   0.0143
 SR0  C3   C  CH2   0  -0.458   3.1359   0.3876  -0.0004
 SR0  C4   C  CH2   0  -0.474   1.8542  -0.4373  -0.0062
 SR0  C5   C  CH2   0  -0.283   0.6412   0.4715  -0.0118
 SR0  N6   N  NT2   1  -0.669  -0.6192  -0.3215  -0.0138
 SR0  C7   C  CH2   0  -0.286  -1.8482   0.5135  -0.0022
 SR0  C8   C  CH2   0  -0.494  -3.0914  -0.3556  -0.0332
 SR0  C9   C  CH2   0  -0.304  -4.3216   0.5315  -0.0407
 SR0  N10  N  NT3   1  -0.777  -5.5581  -0.2864  -0.0745
 SR0  H1   H  HNT3  0   0.470   5.6720   0.8809   0.8241
 SR0  H2   H  HNT3  0   0.480   6.4260  -0.3393   0.0333
 SR0  H3   H  HNT3  0   0.471   5.6891   0.8505  -0.8184
 SR0  H4   H  HCH2  0   0.297   4.3787  -1.1649  -0.8630
 SR0  H5   H  HCH2  0   0.297   4.3689  -1.1480   0.9040
 SR0  H6   H  HCH2  0   0.263   3.1535   1.0389   0.8775
 SR0  H7   H  HCH2  0   0.263   3.1671   1.0314  -0.8834
 SR0  H8   H  HCH2  0   0.264   1.8356  -1.0851  -0.8866
 SR0  H9   H  HCH2  0   0.264   1.8272  -1.0844   0.8746
 SR0  H10  H  HCH2  0   0.299   0.6132   1.1072   0.8716
 SR0  H11  H  HCH2  0   0.299   0.6179   1.1039  -0.8980
 SR0  H12  H  HNT2  0   0.469  -0.6309  -0.9322  -0.8332
 SR0  H13  H  HNT2  0   0.469  -0.6259  -0.9466   0.7949
 SR0  H14  H  HCH2  0   0.306  -1.8089   1.1251   0.8978
 SR0  H15  H  HCH2  0   0.305  -1.7955   1.1671  -0.8714
 SR0  H16  H  HCH2  0   0.283  -3.0836  -0.9852  -0.9264
 SR0  H17  H  HCH2  0   0.284  -3.1108  -1.0125   0.8395
 SR0  H18  H  HCH2  0   0.306  -4.3770   1.1519   0.8510
 SR0  H19  H  HCH2  0   0.306  -4.3458   1.1765  -0.9161
 SR0  H20  H  HNT3  0   0.483  -6.3902   0.3027  -0.0922
 SR0  H21  H  HNT3  0   0.473  -5.6011  -0.8828  -0.9009
 SR0  H22  H  HNT3  0   0.473  -5.6406  -0.8910   0.7427

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
 SR0  N1   C2   single  1.485  0.020  1.485
 SR0  C2   C3   single  1.515  0.020  1.515
 SR0  C3   C4   single  1.524  0.020  1.524
 SR0  C4   C5   single  1.516  0.020  1.516
 SR0  C5   N6   single  1.489  0.020  1.489
 SR0  N6   C7   single  1.486  0.020  1.486
 SR0  C7   C8   single  1.517  0.020  1.517
 SR0  C9   C8   single  1.517  0.020  1.517
 SR0  C9   N10  single  1.483  0.020  1.483
 SR0  N1   H1   single  0.890  0.020  1.040
 SR0  N1   H2   single  0.890  0.020  1.040
 SR0  N1   H3   single  0.890  0.020  1.040
 SR0  C2   H4   single  0.970  0.020  1.090
 SR0  C2   H5   single  0.970  0.020  1.090
 SR0  C3   H6   single  0.970  0.020  1.090
 SR0  C3   H7   single  0.970  0.020  1.090
 SR0  C4   H8   single  0.970  0.020  1.090
 SR0  C4   H9   single  0.970  0.020  1.090
 SR0  C5   H10  single  0.970  0.020  1.090
 SR0  C5   H11  single  0.970  0.020  1.090
 SR0  N6   H12  single  0.890  0.020  1.040
 SR0  N6   H13  single  0.890  0.020  1.040
 SR0  C7   H14  single  0.970  0.020  1.090
 SR0  C7   H15  single  0.970  0.020  1.090
 SR0  C8   H16  single  0.970  0.020  1.090
 SR0  C8   H17  single  0.970  0.020  1.090
 SR0  C9   H18  single  0.970  0.020  1.090
 SR0  C9   H19  single  0.970  0.020  1.090
 SR0  N10  H20  single  0.890  0.020  1.040
 SR0  N10  H21  single  0.890  0.020  1.040
 SR0  N10  H22  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
 SR0  H3   N1   H2   106.92  3.000
 SR0  H3   N1   H1   107.33  3.000
 SR0  H2   N1   H1   106.87  3.000
 SR0  H3   N1   C2   111.96  3.000
 SR0  H2   N1   C2   111.48  3.000
 SR0  H1   N1   C2   111.97  3.000
 SR0  H5   C2   H4   108.63  3.000
 SR0  H5   C2   C3   111.66  3.000
 SR0  H4   C2   C3   111.71  3.000
 SR0  H5   C2   N1   106.81  3.000
 SR0  H4   C2   N1   106.76  3.000
 SR0  C3   C2   N1   111.02  3.000
 SR0  H7   C3   H6   107.30  3.000
 SR0  H7   C3   C4   109.86  3.000
 SR0  H6   C3   C4   109.82  3.000
 SR0  H7   C3   C2   109.80  3.000
 SR0  H6   C3   C2   109.70  3.000
 SR0  C4   C3   C2   110.32  3.000
 SR0  H9   C4   H8   107.32  3.000
 SR0  H9   C4   C5   109.76  3.000
 SR0  H8   C4   C5   109.80  3.000
 SR0  H9   C4   C3   109.76  3.000
 SR0  H8   C4   C3   109.76  3.000
 SR0  C5   C4   C3   110.39  3.000
 SR0  H11  C5   H10  108.71  3.000
 SR0  H11  C5   N6   106.86  3.000
 SR0  H10  C5   N6   106.87  3.000
 SR0  H11  C5   C4   111.61  3.000
 SR0  H10  C5   C4   111.58  3.000
 SR0  N6   C5   C4   110.98  3.000
 SR0  H13  N6   H12  105.59  3.000
 SR0  H13  N6   C7   109.40  3.000
 SR0  H12  N6   C7   109.42  3.000
 SR0  H13  N6   C5   109.28  3.000
 SR0  H12  N6   C5   109.21  3.000
 SR0  C7   N6   C5   113.63  3.000
 SR0  H15  C7   H14  108.72  3.000
 SR0  H15  C7   C8   111.54  3.000
 SR0  H14  C7   C8   111.60  3.000
 SR0  H15  C7   N6   106.93  3.000
 SR0  H14  C7   N6   106.99  3.000
 SR0  C8   C7   N6   110.84  3.000
 SR0  H17  C8   H16  107.85  3.000
 SR0  H17  C8   C9   109.95  3.000
 SR0  H16  C8   C9   109.80  3.000
 SR0  H17  C8   C7   110.04  3.000
 SR0  H16  C8   C7   109.93  3.000
 SR0  C9   C8   C7   109.25  3.000
 SR0  H19  C9   H18  108.69  3.000
 SR0  H19  C9   N10  106.87  3.000
 SR0  H18  C9   N10  106.91  3.000
 SR0  H19  C9   C8   111.65  3.000
 SR0  H18  C9   C8   111.77  3.000
 SR0  N10  C9   C8   110.72  3.000
 SR0  H22  N10  H21  107.41  3.000
 SR0  H22  N10  H20  106.88  3.000
 SR0  H21  N10  H20  106.82  3.000
 SR0  H22  N10  C9   112.10  3.000
 SR0  H21  N10  C9   112.09  3.000
 SR0  H20  N10  C9   111.23  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
 SR0  Var_01  C4   C3   C2  N1   179.71  30.0  3
 SR0  Var_02  C5   C4   C3  C2   179.63  30.0  3
 SR0  Var_03  N6   C5   C4  C3  -179.84  30.0  3
 SR0  Var_04  C7   N6   C5  C4   179.28  30.0  3
 SR0  Var_05  C8   C7   N6  C5   178.85  30.0  3
 SR0  Var_06  C9   C8   C7  N6  -179.19  30.0  3
 SR0  Var_07  N10  C9   C8  C7   179.85  30.0  1
 SR0  Var_08  H1   N1   C2  C3    59.69  30.0  3
 SR0  Var_09  H20  N10  C9  C8  -179.25  30.0  3

