# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:26:41 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCNC(=N)NCCC[C@H](N)C(O)=O
#
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
 C4G  C4G  N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine  ligand  37  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C4G
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
 C4G  N    N  NH2   0  -0.776  -4.1803   1.9951  -0.0001
 C4G  CA   C  CH1   0  -0.206  -4.2166   0.6142  -0.4149
 C4G  C    C  C     0   0.520  -5.5177  -0.0953  -0.0618
 C4G  O    O  O     0  -0.441  -6.3136   0.2982   0.7543
 C4G  CB   C  CH2   0  -0.437  -3.0422  -0.1659   0.1903
 C4G  CG   C  CH2   0  -0.444  -1.6886   0.3707  -0.2525
 C4G  CD   C  CH2   0  -0.274  -0.5537  -0.4727   0.3063
 C4G  NE   N  NH1   0  -0.672   0.7263   0.0631  -0.0993
 C4G  CZ   C  C     0   0.610   1.8951  -0.6159   0.1654
 C4G  NH1  N  N     0  -0.731   2.0034  -1.8229   0.5845
 C4G  NH2  N  NH1   0  -0.668   3.0162   0.1406  -0.0757
 C4G  C01  C  CH2   0  -0.461   5.4174   0.5802  -0.1108
 C4G  C02  C  CH2   0  -0.240   4.3238  -0.4747  -0.0730
 C4G  C03  C  CH2   0  -0.274   6.8028  -0.0470  -0.1385
 C4G  N01  N  NH2   0  -0.800   7.8365   0.9778  -0.1535
 C4G  H1   H  HNH2  0   0.355  -4.9191   2.5200  -0.4499
 C4G  H2   H  HNH2  0   0.343  -4.3477   2.0661   0.9963
 C4G  H4   H  HCH1  0   0.267  -4.1148   0.5806  -1.5048
 C4G  H6   H  HCH2  0   0.234  -3.1167  -0.1325   1.2827
 C4G  H7   H  HCH2  0   0.244  -3.1226  -1.2180  -0.0914
 C4G  H8   H  HCH2  0   0.229  -1.6307   0.3713  -1.3446
 C4G  H9   H  HCH2  0   0.235  -1.5773   1.4082   0.0708
 C4G  H10  H  HCH2  0   0.220  -0.6434  -0.5369   1.3994
 C4G  H11  H  HCH2  0   0.230  -0.6517  -1.4912  -0.0780
 C4G  H12  H  HNH1  0   0.378   0.7956   1.0674  -0.0211
 C4G  H13  H  H     0   0.330   1.1021  -2.2217   0.8149
 C4G  H14  H  HNH1  0   0.374   2.8993   0.8695  -0.7639
 C4G  H15  H  HCH2  0   0.221   5.2986   1.2182  -0.9924
 C4G  H16  H  HCH2  0   0.223   5.3230   1.2303   0.7652
 C4G  H17  H  HCH2  0   0.228   4.4194  -1.0750   0.8320
 C4G  H18  H  HCH2  0   0.205   4.4475  -1.1681  -0.9157
 C4G  H19  H  HCH2  0   0.191   6.8930  -0.7486   0.7038
 C4G  H20  H  HCH2  0   0.215   6.9034  -0.6481  -1.0466
 C4G  H21  H  HNH2  0   0.338   7.8266   1.4703   0.7316
 C4G  H22  H  HNH2  0   0.346   8.7453   0.5354  -0.2043
 C4G  O1   O  OH1   0  -0.594  -5.6771  -1.2210  -0.7491
 C4G  H3   H  HOH1  0   0.481  -6.4953  -1.6631  -0.4771

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
 C4G  NH1  CZ   double  1.282  0.020  1.282
 C4G  NH2  CZ   single  1.374  0.020  1.374
 C4G  NH2  C02  single  1.445  0.020  1.445
 C4G  CZ   NE   single  1.377  0.020  1.377
 C4G  CD   NE   single  1.446  0.020  1.446
 C4G  CD   CG   single  1.520  0.020  1.520
 C4G  O    C    double  1.206  0.020  1.206
 C4G  C02  C01  single  1.520  0.020  1.520
 C4G  CB   CG   single  1.522  0.020  1.522
 C4G  CB   CA   single  1.534  0.020  1.534
 C4G  C03  C01  single  1.521  0.020  1.521
 C4G  C03  N01  single  1.456  0.020  1.456
 C4G  C    CA   single  1.524  0.020  1.524
 C4G  CA   N    single  1.442  0.020  1.442
 C4G  N    H1   single  0.890  0.020  1.040
 C4G  N    H2   single  0.890  0.020  1.040
 C4G  CA   H4   single  0.970  0.020  1.090
 C4G  CB   H6   single  0.970  0.020  1.090
 C4G  CB   H7   single  0.970  0.020  1.090
 C4G  CG   H8   single  0.970  0.020  1.090
 C4G  CG   H9   single  0.970  0.020  1.090
 C4G  CD   H10  single  0.970  0.020  1.090
 C4G  CD   H11  single  0.970  0.020  1.090
 C4G  NE   H12  single  0.890  0.020  1.040
 C4G  NH1  H13  single  0.890  0.020  1.040
 C4G  NH2  H14  single  0.890  0.020  1.040
 C4G  C01  H15  single  0.970  0.020  1.090
 C4G  C01  H16  single  0.970  0.020  1.090
 C4G  C02  H17  single  0.970  0.020  1.090
 C4G  C02  H18  single  0.970  0.020  1.090
 C4G  C03  H19  single  0.970  0.020  1.090
 C4G  C03  H20  single  0.970  0.020  1.090
 C4G  N01  H21  single  0.890  0.020  1.040
 C4G  N01  H22  single  0.890  0.020  1.040
 C4G  C    O1   single  1.328  0.020  1.328
 C4G  O1   H3   single  0.850  0.020  0.980

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
 C4G  H2   N    H1   106.28  3.000
 C4G  H2   N    CA   110.24  3.000
 C4G  H1   N    CA   110.51  3.000
 C4G  H4   CA   CB   107.81  3.000
 C4G  H4   CA   C    107.21  3.000
 C4G  CB   CA   C    108.99  3.000
 C4G  H4   CA   N    108.26  3.000
 C4G  C    CA   N    113.62  3.000
 C4G  CB   CA   N    110.74  3.000
 C4G  O1   C    O    123.19  3.000
 C4G  O1   C    CA   112.16  3.000
 C4G  O    C    CA   124.65  3.000
 C4G  H7   CB   H6   106.35  3.000
 C4G  H7   CB   CG   109.28  3.000
 C4G  H6   CB   CG   109.87  3.000
 C4G  H7   CB   CA   109.37  3.000
 C4G  H6   CB   CA   109.02  3.000
 C4G  CG   CB   CA   112.75  3.000
 C4G  H9   CG   H8   106.84  3.000
 C4G  H9   CG   CD   110.00  3.000
 C4G  H8   CG   CD   109.13  3.000
 C4G  H9   CG   CB   109.84  3.000
 C4G  H8   CG   CB   109.74  3.000
 C4G  CD   CG   CB   111.19  3.000
 C4G  H11  CD   H10  106.74  3.000
 C4G  H11  CD   NE   109.03  3.000
 C4G  H10  CD   NE   111.91  3.000
 C4G  H11  CD   CG   108.71  3.000
 C4G  H10  CD   CG   109.70  3.000
 C4G  NE   CD   CG   110.62  3.000
 C4G  H12  NE   CZ   114.65  3.000
 C4G  H12  NE   CD   114.06  3.000
 C4G  CZ   NE   CD   120.98  3.000
 C4G  NH2  CZ   NH1  120.45  3.000
 C4G  NH2  CZ   NE   112.79  3.000
 C4G  NH1  CZ   NE   126.76  3.000
 C4G  H13  NH1  CZ   111.72  3.000
 C4G  H14  NH2  C02  114.43  3.000
 C4G  H14  NH2  CZ   115.01  3.000
 C4G  C02  NH2  CZ   120.24  3.000
 C4G  H16  C01  H15  106.79  3.000
 C4G  H16  C01  C03  109.75  3.000
 C4G  H15  C01  C03  108.93  3.000
 C4G  H16  C01  C02  109.28  3.000
 C4G  H15  C01  C02  110.27  3.000
 C4G  C03  C01  C02  111.69  3.000
 C4G  H18  C02  H17  106.23  3.000
 C4G  H18  C02  C01  109.76  3.000
 C4G  H17  C02  C01  109.86  3.000
 C4G  H18  C02  NH2  111.67  3.000
 C4G  H17  C02  NH2  108.38  3.000
 C4G  C01  C02  NH2  110.82  3.000
 C4G  H20  C03  H19  106.13  3.000
 C4G  H20  C03  N01  108.25  3.000
 C4G  H19  C03  N01  113.50  3.000
 C4G  H20  C03  C01  109.00  3.000
 C4G  H19  C03  C01  108.89  3.000
 C4G  N01  C03  C01  110.90  3.000
 C4G  H22  N01  H21  105.37  3.000
 C4G  H22  N01  C03  109.30  3.000
 C4G  H21  N01  C03  109.05  3.000
 C4G  H3   O1   C    110.04  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
 C4G  CONST_01  NH1  CZ   NE   CD      0.00   0.0  0
 C4G  CONST_02  NH2  CZ   NE   CD    180.00   0.0  0
 C4G  CONST_03  C02  NH2  CZ   NE    180.00   0.0  0
 C4G  CONST_04  C02  NH2  CZ   NH1     0.00   0.0  0
 C4G  CONST_05  H3   O1   C    CA    180.00   0.0  0
 C4G  CONST_06  H13  NH1  CZ   NE      0.00   0.0  0
 C4G  Var_01    CD   CG   CB   CA   -176.92  30.0  3
 C4G  Var_02    NE   CD   CG   CB   -178.85  30.0  2
 C4G  Var_03    CZ   NE   CD   CG   -172.87  30.0  3
 C4G  Var_04    C01  C02  NH2  CZ   -169.78  30.0  3
 C4G  Var_05    C03  C01  C02  NH2  -178.79  30.0  3
 C4G  Var_06    N01  C03  C01  C02  -179.12  30.0  1
 C4G  Var_07    H21  N01  C03  C01    67.23  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 C4G  chir_01  CA  CB  C  N  negativ

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
 C4G  plan-1  CD   0.020
 C4G  plan-1  NE   0.020
 C4G  plan-1  CZ   0.020
 C4G  plan-1  NH1  0.020
 C4G  plan-1  NH2  0.020
 C4G  plan-1  C02  0.020
 C4G  plan-1  H12  0.020
 C4G  plan-1  H13  0.020
 C4G  plan-1  H14  0.020
 C4G  plan-2  CA   0.020
 C4G  plan-2  C    0.020
 C4G  plan-2  O    0.020
 C4G  plan-2  O1   0.020
 C4G  plan-2  H3   0.020

