# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 18:37:39 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: (2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N=Cc1cc(NC(N)=N)ccc1O)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
 GUS  GUS  '(2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]propanoic acid'  ligand  31  18  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GUS
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
 GUS  C     C  C      0   0.368  -3.8582   1.0745   0.7896
 GUS  N     N  N      0  -0.315  -2.1107  -0.0056  -0.5667
 GUS  O     O  O      0  -0.390  -3.0483   1.0878   1.7314
 GUS  CA    C  CH1    0  -0.251  -3.2589   0.8605  -0.6390
 GUS  CB    C  CH3    0  -0.675  -4.2603   0.2991  -1.6338
 GUS  NAA   N  N      0  -0.630   3.5502   2.2977   0.0202
 GUS  CAB   C  C      0   0.553   4.3327   1.3211   0.2887
 GUS  CAD   C  CR6    0   0.337   2.6263  -0.4954   0.0625
 GUS  CAE   C  CR16   0  -0.321   2.4994  -1.8909   0.0259
 GUS  CAF   C  CR16   0  -0.343   1.2753  -2.5057  -0.1465
 GUS  NAG   N  NH2    0  -0.855   5.6817   1.4189   0.5662
 GUS  CAH   C  CR16   0  -0.368   1.4731   0.2632  -0.0893
 GUS  CAI   C  CR6    0   0.023   0.2271  -0.3480  -0.2616
 GUS  CAJ   C  CR6    0   0.244   0.1146  -1.7475  -0.2907
 GUS  OAK   O  OH1    0  -0.610  -1.0616  -2.3632  -0.4527
 GUS  CAL   C  C1     0  -0.072  -0.9542   0.4931  -0.4052
 GUS  OXT   O  OC    -1  -0.830  -5.0864   1.2631   0.8444
 GUS  HA    H  HCH1   0   0.240  -2.9501   1.8628  -0.9771
 GUS  HB    H  HCH3   0   0.246  -3.8032   0.1734  -2.6164
 GUS  HBA   H  HCH3   0   0.227  -4.6364  -0.6723  -1.3100
 GUS  HBB   H  HCH3   0   0.207  -5.1111   0.9677  -1.7427
 GUS  HNAA  H  H      0   0.333   4.0383   3.1797   0.1236
 GUS  HNAC  H  HNH1   0   0.401   4.6248  -0.6814   0.3623
 GUS  HAE   H  HCR6   0   0.251   3.3813  -2.5114   0.1379
 GUS  HAF   H  HCR6   0   0.252   1.2150  -3.5867  -0.1675
 GUS  HNAG  H  HNH2   0   0.390   5.9973   2.3493   0.7892
 GUS  HNAB  H  HNH2   0   0.376   6.0618   0.7399   1.2084
 GUS  HAH   H  HCR6   0   0.270   1.5372   1.3412  -0.0806
 GUS  HOAK  H  HOH1   0   0.465  -1.7543  -1.6463  -0.5311
 GUS  HAL   H  H      0   0.193  -0.7920   1.5749  -0.3752
 GUS  NAC   N  NH1    0  -0.717   3.9061   0.0174   0.2656

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
 GUS  C    O     deloc     1.242  0.020  1.242
 GUS  C    CA    single    1.564  0.020  1.564
 GUS  C    OXT   deloc     1.244  0.020  1.244
 GUS  N    CA    single    1.440  0.020  1.440
 GUS  N    CAL   double    1.270  0.020  1.270
 GUS  CA   CB    single    1.519  0.020  1.519
 GUS  NAA  CAB   double    1.280  0.020  1.280
 GUS  CAB  NAC   single    1.372  0.020  1.372
 GUS  CAB  NAG   single    1.381  0.020  1.381
 GUS  NAC  CAD   single    1.394  0.020  1.394
 GUS  CAD  CAE   aromatic  1.402  0.020  1.402
 GUS  CAD  CAH   aromatic  1.389  0.020  1.389
 GUS  CAE  CAF   aromatic  1.381  0.020  1.381
 GUS  CAF  CAJ   aromatic  1.394  0.020  1.394
 GUS  CAH  CAI   aromatic  1.398  0.020  1.398
 GUS  CAI  CAJ   aromatic  1.404  0.020  1.404
 GUS  CAI  CAL   single    1.457  0.020  1.457
 GUS  CAJ  OAK   single    1.338  0.020  1.338
 GUS  CA   HA    single    0.970  0.020  1.090
 GUS  CB   HB    single    0.970  0.020  1.090
 GUS  CB   HBA   single    0.970  0.020  1.090
 GUS  CB   HBB   single    0.970  0.020  1.090
 GUS  NAA  HNAA  single    0.890  0.020  1.040
 GUS  NAC  HNAC  single    0.860  0.020  1.020
 GUS  CAE  HAE   single    0.930  0.020  1.080
 GUS  CAF  HAF   single    0.930  0.020  1.080
 GUS  NAG  HNAG  single    0.890  0.020  1.040
 GUS  NAG  HNAB  single    0.890  0.020  1.040
 GUS  CAH  HAH   single    0.930  0.020  1.080
 GUS  OAK  HOAK  single    0.850  0.020  0.980
 GUS  CAL  HAL   single    0.930  0.020  1.080

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
 GUS  OXT   C    CA    116.07  3.000
 GUS  OXT   C    O     127.49  3.000
 GUS  CA    C    O     116.37  3.000
 GUS  CAL   N    CA    119.76  3.000
 GUS  HA    CA   CB    108.66  3.000
 GUS  HA    CA   N     109.82  3.000
 GUS  CB    CA   N     109.65  3.000
 GUS  HA    CA   C     105.26  3.000
 GUS  CB    CA   C     113.34  3.000
 GUS  N     CA   C     110.00  3.000
 GUS  HBB   CB   HBA   107.91  3.000
 GUS  HBB   CB   HB    107.96  3.000
 GUS  HBA   CB   HB    108.01  3.000
 GUS  HBB   CB   CA    110.74  3.000
 GUS  HBA   CB   CA    111.22  3.000
 GUS  HB    CB   CA    110.86  3.000
 GUS  HNAA  NAA  CAB   110.38  3.000
 GUS  NAG   CAB  NAC   111.99  3.000
 GUS  NAG   CAB  NAA   125.83  3.000
 GUS  NAC   CAB  NAA   122.11  3.000
 GUS  CAH   CAD  CAE   117.76  3.000
 GUS  CAH   CAD  NAC   125.28  3.000
 GUS  CAE   CAD  NAC   116.96  3.000
 GUS  HAE   CAE  CAF   118.64  3.000
 GUS  HAE   CAE  CAD   119.57  3.000
 GUS  CAF   CAE  CAD   121.80  3.000
 GUS  HAF   CAF  CAJ   119.65  3.000
 GUS  HAF   CAF  CAE   119.76  3.000
 GUS  CAJ   CAF  CAE   120.59  3.000
 GUS  HNAB  NAG  HNAG  111.26  3.000
 GUS  HNAB  NAG  CAB   116.63  3.000
 GUS  HNAG  NAG  CAB   114.58  3.000
 GUS  HAH   CAH  CAI   119.35  3.000
 GUS  HAH   CAH  CAD   119.67  3.000
 GUS  CAI   CAH  CAD   120.97  3.000
 GUS  CAL   CAI  CAJ   120.54  3.000
 GUS  CAL   CAI  CAH   118.82  3.000
 GUS  CAJ   CAI  CAH   120.63  3.000
 GUS  OAK   CAJ  CAI   122.13  3.000
 GUS  OAK   CAJ  CAF   119.63  3.000
 GUS  CAI   CAJ  CAF   118.24  3.000
 GUS  HOAK  OAK  CAJ   106.78  3.000
 GUS  HAL   CAL  CAI   116.60  3.000
 GUS  HAL   CAL  N     121.79  3.000
 GUS  CAI   CAL  N     121.61  3.000
 GUS  HNAC  NAC  CAD   114.45  3.000
 GUS  HNAC  NAC  CAB   115.85  3.000
 GUS  CAD   NAC  CAB   129.62  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
 GUS  CONST_01  CAJ   CAF  CAE  CAD    0.00   0.0  0
 GUS  CONST_02  CAJ   CAI  CAH  CAD    0.00   0.0  0
 GUS  CONST_03  CAI   CAH  CAD  CAE    0.00   0.0  0
 GUS  CONST_04  CAI   CAJ  CAF  CAE    0.00   0.0  0
 GUS  CONST_05  CAH   CAD  CAE  CAF    0.00   0.0  0
 GUS  CONST_06  CAH   CAI  CAJ  CAF    0.00   0.0  0
 GUS  CONST_07  CAF   CAE  CAD  NAC  180.00   0.0  0
 GUS  CONST_08  CAI   CAH  CAD  NAC  180.00   0.0  0
 GUS  CONST_09  CAL   CAI  CAH  CAD  180.00   0.0  0
 GUS  CONST_10  OAK   CAJ  CAF  CAE  180.00   0.0  0
 GUS  CONST_11  CAL   CAI  CAJ  CAF  180.00   0.0  0
 GUS  CONST_12  OAK   CAJ  CAI  CAH  180.00   0.0  0
 GUS  CONST_13  HAF   CAF  CAE  CAD  180.00   0.0  0
 GUS  CONST_14  HAH   CAH  CAD  CAE  180.00   0.0  0
 GUS  CONST_15  HAE   CAE  CAD  CAH  180.00   0.0  0
 GUS  CONST_16  CAE   CAD  NAC  CAB  180.00   0.0  0
 GUS  CONST_17  CAH   CAD  NAC  CAB    0.00   0.0  0
 GUS  CONST_18  HNAC  NAC  CAD  CAE    0.00   0.0  0
 GUS  CONST_19  CAD   NAC  CAB  NAA    0.00   0.0  0
 GUS  CONST_20  NAG   CAB  NAC  CAD  180.00   0.0  0
 GUS  CONST_23  HNAA  NAA  CAB  NAC  180.00   0.0  0
 GUS  Var_01    CAH   CAI  CAL  N    179.87  30.0  3
 GUS  Var_02    CAI   CAL  N    CA   176.97   0.0  2

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
 GUS  chir_01  CA  C  N  CB  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
 GUS  plan-1  CAD   0.020
 GUS  plan-1  CAE   0.020
 GUS  plan-1  CAF   0.020
 GUS  plan-1  CAH   0.020
 GUS  plan-1  CAI   0.020
 GUS  plan-1  CAJ   0.020
 GUS  plan-1  OAK   0.020
 GUS  plan-1  CAL   0.020
 GUS  plan-1  HAE   0.020
 GUS  plan-1  HAF   0.020
 GUS  plan-1  HAH   0.020
 GUS  plan-1  NAC   0.020
 GUS  plan-2  NAA   0.020
 GUS  plan-2  CAB   0.020
 GUS  plan-2  CAD   0.020
 GUS  plan-2  NAG   0.020
 GUS  plan-2  HNAA  0.020
 GUS  plan-2  HNAC  0.020
 GUS  plan-2  HNAG  0.020
 GUS  plan-2  HNAB  0.020
 GUS  plan-2  NAC   0.020
 GUS  plan-3  C     0.020
 GUS  plan-3  O     0.020
 GUS  plan-3  CA    0.020
 GUS  plan-3  OXT   0.020
 GUS  plan-4  N     0.020
 GUS  plan-4  CA    0.020
 GUS  plan-4  CAI   0.020
 GUS  plan-4  CAL   0.020
 GUS  plan-4  HAL   0.020

