# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 07:14:11 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: ~{N}-(4-carbamimidamidobutyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCCNC(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
 G0R  G0R  ~{N}-(4-carbamimidamidobutyl)ethanamide  ligand  28  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0R
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
 G0R  C10  C  C     0   0.549  10.8827  -2.2879  -17.8672
 G0R  N12  N  N     0  -0.724  12.0862  -2.4300  -18.2903
 G0R  C1   C  CH3   0  -0.774  10.5209  -3.3340  -10.6959
 G0R  C2   C  C     0   0.514  10.7292  -3.4358  -12.1877
 G0R  C5   C  CH2   0  -0.284  10.7985  -4.9811  -14.1030
 G0R  C6   C  CH2   0  -0.430   9.4636  -4.9377  -14.8399
 G0R  C7   C  CH2   0  -0.483   9.5594  -5.4148  -16.2864
 G0R  C8   C  CH2   0  -0.289  10.5097  -4.6164  -17.1686
 G0R  N4   N  NH1   0  -0.623  10.6732  -4.6793  -12.6942
 G0R  N9   N  NH1   0  -0.645  10.1325  -3.2223  -17.2047
 G0R  N11  N  NH2   0  -0.825  10.2606  -1.0634  -17.9946
 G0R  O3   O  O     0  -0.503  10.9491  -2.4449  -12.8724
 G0R  H1   H  H     0   0.323  12.4544  -3.3482  -18.0775
 G0R  H2   H  HCH3  0   0.263  11.4217  -2.9299  -10.2334
 G0R  H3   H  HCH3  0   0.261   9.7111  -2.6345  -10.4906
 G0R  H4   H  HCH3  0   0.246  10.2870  -4.2834  -10.2176
 G0R  H5   H  HCH2  0   0.242  11.2386  -5.9764  -14.1920
 G0R  H6   H  HCH2  0   0.242  11.5072  -4.2805  -14.5445
 G0R  H7   H  HCH2  0   0.227   9.0606  -3.9230  -14.7973
 G0R  H8   H  HCH2  0   0.232   8.7489  -5.5747  -14.3125
 G0R  H9   H  HCH2  0   0.241   8.5610  -5.4028  -16.7331
 G0R  H10  H  HCH2  0   0.241   9.8864  -6.4577  -16.3066
 G0R  H11  H  HCH2  0   0.237  10.5215  -5.0577  -18.1727
 G0R  H12  H  HCH2  0   0.232  11.5281  -4.7041  -16.7818
 G0R  H13  H  HNH1  0   0.397  10.4339  -5.4387  -12.0785
 G0R  H14  H  HNH1  0   0.383   9.1425  -3.0417  -17.1384
 G0R  H15  H  HNH2  0   0.377   9.2598  -1.0723  -18.1153
 G0R  H16  H  HNH2  0   0.374  10.7142  -0.4547  -18.6565

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
 G0R  N12  C10  double  1.284  0.020  1.284
 G0R  N11  C10  single  1.379  0.020  1.379
 G0R  C10  N9   single  1.369  0.020  1.369
 G0R  N9   C8   single  1.445  0.020  1.445
 G0R  C8   C7   single  1.523  0.020  1.523
 G0R  C7   C6   single  1.526  0.020  1.526
 G0R  C6   C5   single  1.525  0.020  1.525
 G0R  C5   N4   single  1.446  0.020  1.446
 G0R  N4   C2   single  1.344  0.020  1.344
 G0R  O3   C2   double  1.224  0.020  1.224
 G0R  C2   C1   single  1.510  0.020  1.510
 G0R  N12  H1   single  0.890  0.020  1.040
 G0R  C1   H2   single  0.970  0.020  1.090
 G0R  C1   H3   single  0.970  0.020  1.090
 G0R  C1   H4   single  0.970  0.020  1.090
 G0R  C5   H5   single  0.970  0.020  1.090
 G0R  C5   H6   single  0.970  0.020  1.090
 G0R  C6   H7   single  0.970  0.020  1.090
 G0R  C6   H8   single  0.970  0.020  1.090
 G0R  C7   H9   single  0.970  0.020  1.090
 G0R  C7   H10  single  0.970  0.020  1.090
 G0R  C8   H11  single  0.970  0.020  1.090
 G0R  C8   H12  single  0.970  0.020  1.090
 G0R  N4   H13  single  0.860  0.020  1.020
 G0R  N9   H14  single  0.890  0.020  1.040
 G0R  N11  H15  single  0.890  0.020  1.040
 G0R  N11  H16  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
 G0R  N11  C10  N9   113.79  3.000
 G0R  N9   C10  N12  126.71  3.000
 G0R  N11  C10  N12  119.38  3.000
 G0R  H1   N12  C10  111.85  3.000
 G0R  H4   C1   H3   108.51  3.000
 G0R  H4   C1   H2   108.32  3.000
 G0R  H3   C1   H2   107.22  3.000
 G0R  H4   C1   C2   113.90  3.000
 G0R  H3   C1   C2   109.39  3.000
 G0R  H2   C1   C2   109.28  3.000
 G0R  O3   C2   N4   123.06  3.000
 G0R  O3   C2   C1   121.52  3.000
 G0R  N4   C2   C1   115.41  3.000
 G0R  H6   C5   H5   106.91  3.000
 G0R  H6   C5   N4   108.47  3.000
 G0R  H5   C5   N4   107.73  3.000
 G0R  H6   C5   C6   110.80  3.000
 G0R  H5   C5   C6   109.83  3.000
 G0R  N4   C5   C6   112.88  3.000
 G0R  H8   C6   H7   106.34  3.000
 G0R  H8   C6   C7   108.43  3.000
 G0R  H7   C6   C7   110.51  3.000
 G0R  H8   C6   C5   108.82  3.000
 G0R  H7   C6   C5   109.29  3.000
 G0R  C7   C6   C5   113.20  3.000
 G0R  H10  C7   H9   106.02  3.000
 G0R  H10  C7   C8   107.63  3.000
 G0R  H9   C7   C8   109.10  3.000
 G0R  H10  C7   C6   109.54  3.000
 G0R  H9   C7   C6   109.05  3.000
 G0R  C8   C7   C6   115.11  3.000
 G0R  H12  C8   H11  106.37  3.000
 G0R  H12  C8   N9   109.24  3.000
 G0R  H11  C8   N9   111.60  3.000
 G0R  H12  C8   C7   109.54  3.000
 G0R  H11  C8   C7   109.03  3.000
 G0R  N9   C8   C7   110.94  3.000
 G0R  H13  N4   C5   117.33  3.000
 G0R  H13  N4   C2   118.52  3.000
 G0R  C5   N4   C2   123.82  3.000
 G0R  H14  N9   C8   115.31  3.000
 G0R  H14  N9   C10  116.57  3.000
 G0R  C8   N9   C10  121.84  3.000
 G0R  H16  N11  H15  111.95  3.000
 G0R  H16  N11  C10  113.21  3.000
 G0R  H15  N11  C10  116.81  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
 G0R  CONST_01  C5   N4   C2   C1    180.00   0.0  0
 G0R  CONST_02  O3   C2   N4   C5      0.00   0.0  0
 G0R  CONST_03  C8   N9   C10  N12     0.00   0.0  0
 G0R  CONST_04  N11  C10  N9   C8    180.00   0.0  0
 G0R  CONST_05  H13  N4   C2   C1      0.00   0.0  0
 G0R  CONST_08  H14  N9   C10  N12   180.00   0.0  0
 G0R  CONST_09  H1   N12  C10  N9      0.00   0.0  0
 G0R  Var_01    C7   C8   N9   C10   176.00  30.0  3
 G0R  Var_02    C6   C5   N4   C2    -88.18  30.0  1
 G0R  Var_03    C8   C7   C6   C5    -59.81  30.0  1
 G0R  Var_04    N9   C8   C7   C6    -58.16  30.0  1
 G0R  Var_05    N4   C5   C6   C7   -173.16  30.0  3
 G0R  Var_06    H2   C1   C2   N4    117.65  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
 G0R  plan-1  C1   0.020
 G0R  plan-1  C2   0.020
 G0R  plan-1  C5   0.020
 G0R  plan-1  N4   0.020
 G0R  plan-1  O3   0.020
 G0R  plan-1  H13  0.020
 G0R  plan-2  C10  0.020
 G0R  plan-2  N12  0.020
 G0R  plan-2  C8   0.020
 G0R  plan-2  N9   0.020
 G0R  plan-2  N11  0.020
 G0R  plan-2  H1   0.020
 G0R  plan-2  H14  0.020
 G0R  plan-2  H15  0.020
 G0R  plan-2  H16  0.020

