# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:50:41 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: N-octylguanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCNC(N)=N
#
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
 U4G  U4G  'N-octylguanidine         '  ligand  33  12  .  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_U4G
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
 U4G  C2   C  CH2   0  -0.419  -31.4979  2.5072  63.2203
 U4G  C1   C  CH3   0  -0.662  -30.2964  1.5748  63.2936
 U4G  C8   C  CH2   0  -0.300  -38.5702  3.5094  60.5573
 U4G  C7   C  CH2   0  -0.426  -37.3157  2.6419  60.5214
 U4G  C9   C  C     0   0.511  -40.2937  1.9097  59.7419
 U4G  N1   N  NH1   0  -0.622  -39.6237  3.1040  59.6476
 U4G  N2   N  NH2   0  -0.824  -40.3694  1.3774  61.0070
 U4G  N3   N  N     0  -0.718  -40.7774  1.3788  58.6770
 U4G  C6   C  CH2   0  -0.419  -36.2207  3.1732  61.4378
 U4G  C5   C  CH2   0  -0.411  -34.9831  2.2848  61.4645
 U4G  C4   C  CH2   0  -0.412  -33.8583  2.8459  62.3259
 U4G  C3   C  CH2   0  -0.406  -32.6418  1.9311  62.3939
 U4G  H1   H  HCH2  0   0.210  -31.1946  3.4682  62.7938
 U4G  H2   H  HCH2  0   0.210  -31.8565  2.7243  64.2313
 U4G  H3   H  HCH3  0   0.226  -29.4900  2.0017  63.8909
 U4G  H4   H  HCH3  0   0.215  -30.5693  0.6181  63.7434
 U4G  H5   H  HCH3  0   0.215  -29.8964  1.3680  62.2991
 U4G  H6   H  HCH2  0   0.247  -38.3121  4.5371  60.2956
 U4G  H7   H  HCH2  0   0.226  -38.9578  3.5600  61.5786
 U4G  H8   H  HCH2  0   0.218  -37.5724  1.6182  60.8095
 U4G  H9   H  HCH2  0   0.216  -36.9432  2.5940  59.4930
 U4G  H10  H  HNH1  0   0.372  -39.4677  3.3677  58.6870
 U4G  H11  H  HNH2  0   0.388  -40.3551  2.0178  61.7845
 U4G  H12  H  HNH2  0   0.388  -41.0540  0.6491  61.1290
 U4G  H13  H  H     0   0.312  -41.3196  0.5531  58.9026
 U4G  H14  H  HCH2  0   0.211  -35.9380  4.1830  61.1201
 U4G  H15  H  HCH2  0   0.211  -36.6131  3.2748  62.4560
 U4G  H16  H  HCH2  0   0.208  -35.2601  1.2899  61.8301
 U4G  H17  H  HCH2  0   0.208  -34.6166  2.1404  60.4421
 U4G  H18  H  HCH2  0   0.207  -33.5575  3.8241  61.9344
 U4G  H19  H  HCH2  0   0.206  -34.2323  3.0277  63.3397
 U4G  H20  H  HCH2  0   0.206  -32.9384  0.9629  62.8125
 U4G  H21  H  HCH2  0   0.206  -32.2846  1.7245  61.3788

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
 U4G  N3  C9   double  1.284  0.020  1.284
 U4G  N1  C9   single  1.373  0.020  1.373
 U4G  N1  C8   single  1.450  0.020  1.450
 U4G  C9  N2   single  1.375  0.020  1.375
 U4G  C7  C8   single  1.526  0.020  1.526
 U4G  C7  C6   single  1.523  0.020  1.523
 U4G  C6  C5   single  1.524  0.020  1.524
 U4G  C5  C4   single  1.524  0.020  1.524
 U4G  C4  C3   single  1.524  0.020  1.524
 U4G  C3  C2   single  1.524  0.020  1.524
 U4G  C2  C1   single  1.523  0.020  1.523
 U4G  C2  H1   single  0.970  0.020  1.090
 U4G  C2  H2   single  0.970  0.020  1.090
 U4G  C1  H3   single  0.970  0.020  1.090
 U4G  C1  H4   single  0.970  0.020  1.090
 U4G  C1  H5   single  0.970  0.020  1.090
 U4G  C8  H6   single  0.970  0.020  1.090
 U4G  C8  H7   single  0.970  0.020  1.090
 U4G  C7  H8   single  0.970  0.020  1.090
 U4G  C7  H9   single  0.970  0.020  1.090
 U4G  N1  H10  single  0.890  0.020  1.040
 U4G  N2  H11  single  0.890  0.020  1.040
 U4G  N2  H12  single  0.890  0.020  1.040
 U4G  N3  H13  single  0.890  0.020  1.040
 U4G  C6  H14  single  0.970  0.020  1.090
 U4G  C6  H15  single  0.970  0.020  1.090
 U4G  C5  H16  single  0.970  0.020  1.090
 U4G  C5  H17  single  0.970  0.020  1.090
 U4G  C4  H18  single  0.970  0.020  1.090
 U4G  C4  H19  single  0.970  0.020  1.090
 U4G  C3  H20  single  0.970  0.020  1.090
 U4G  C3  H21  single  0.970  0.020  1.090

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
 U4G  H2   C2  H1   106.06  3.000
 U4G  H2   C2  C3   109.26  3.000
 U4G  H1   C2  C3   109.19  3.000
 U4G  H2   C2  C1   109.60  3.000
 U4G  H1   C2  C1   109.75  3.000
 U4G  C3   C2  C1   112.76  3.000
 U4G  H5   C1  H4   107.51  3.000
 U4G  H5   C1  H3   107.59  3.000
 U4G  H4   C1  H3   107.59  3.000
 U4G  H5   C1  C2   111.18  3.000
 U4G  H4   C1  C2   111.05  3.000
 U4G  H3   C1  C2   111.73  3.000
 U4G  H7   C8  H6   105.32  3.000
 U4G  H7   C8  N1   109.96  3.000
 U4G  H6   C8  N1   106.54  3.000
 U4G  H7   C8  C7   109.86  3.000
 U4G  H6   C8  C7   109.59  3.000
 U4G  N1   C8  C7   115.07  3.000
 U4G  H9   C7  H8   106.63  3.000
 U4G  H9   C7  C6   109.62  3.000
 U4G  H8   C7  C6   109.66  3.000
 U4G  H9   C7  C8   109.07  3.000
 U4G  H8   C7  C8   109.45  3.000
 U4G  C6   C7  C8   112.25  3.000
 U4G  N3   C9  N2   125.61  3.000
 U4G  N2   C9  N1   115.28  3.000
 U4G  N3   C9  N1   119.11  3.000
 U4G  H10  N1  C9   111.63  3.000
 U4G  H10  N1  C8   114.35  3.000
 U4G  C9   N1  C8   123.70  3.000
 U4G  H12  N2  H11  112.08  3.000
 U4G  H12  N2  C9   115.40  3.000
 U4G  H11  N2  C9   117.60  3.000
 U4G  H13  N3  C9   110.71  3.000
 U4G  H15  C6  H14  106.04  3.000
 U4G  H15  C6  C5   109.19  3.000
 U4G  H14  C6  C5   109.45  3.000
 U4G  H15  C6  C7   109.50  3.000
 U4G  H14  C6  C7   109.41  3.000
 U4G  C5   C6  C7   113.02  3.000
 U4G  H17  C5  H16  106.05  3.000
 U4G  H17  C5  C4   109.21  3.000
 U4G  H16  C5  C4   109.41  3.000
 U4G  H17  C5  C6   109.40  3.000
 U4G  H16  C5  C6   109.27  3.000
 U4G  C4   C5  C6   113.25  3.000
 U4G  H19  C4  H18  106.03  3.000
 U4G  H19  C4  C3   109.32  3.000
 U4G  H18  C4  C3   109.43  3.000
 U4G  H19  C4  C5   109.40  3.000
 U4G  H18  C4  C5   109.23  3.000
 U4G  C3   C4  C5   113.17  3.000
 U4G  H21  C3  H20  105.99  3.000
 U4G  H21  C3  C4   109.40  3.000
 U4G  H20  C3  C4   109.36  3.000
 U4G  H21  C3  C2   109.20  3.000
 U4G  H20  C3  C2   109.27  3.000
 U4G  C4   C3  C2   113.36  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
 U4G  CONST_03  H13  N3  C9  N1   180.00   0.0  0
 U4G  CONST_06  H10  N1  C9  N2   180.00   0.0  0
 U4G  Var_01    C5   C4  C3  C2   178.26  30.0  1
 U4G  Var_02    C4   C3  C2  C1   179.28  30.0  1
 U4G  Var_03    C5   C6  C7  C8   177.36  30.0  3
 U4G  Var_04    C9   N1  C8  C7    64.29  30.0  1
 U4G  Var_05    C4   C5  C6  C7   177.18  30.0  3
 U4G  Var_06    C6   C7  C8  N1   176.53  30.0  1
 U4G  Var_07    C3   C4  C5  C6   177.82  30.0  3
 U4G  Var_08    H3   C1  C2  C3  -179.81  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 U4G  plan-1  C8   0.020
 U4G  plan-1  C9   0.020
 U4G  plan-1  N1   0.020
 U4G  plan-1  N2   0.020
 U4G  plan-1  N3   0.020
 U4G  plan-1  H10  0.020
 U4G  plan-1  H11  0.020
 U4G  plan-1  H12  0.020
 U4G  plan-1  H13  0.020

