# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:36:00 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)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
 WRG  WRG  N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanine  peptide  60  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WRG
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
 WRG  CAW   C  C      0   0.520  -0.7023  -2.4033  -1.4430
 WRG  OAE   O  O      0  -0.493  -0.1357  -1.9047  -2.4016
 WRG  CAB   C  CH3    0  -0.788  -1.2064  -3.8277  -1.4625
 WRG  CAA   C  CH3    0  -0.506   9.8185  -1.0179   0.8832
 WRG  NH1   N  N      0  -0.670   5.4788   1.8392  -0.1244
 WRG  OAG   O  O      0  -0.506   8.0503   0.5538  -0.5618
 WRG  CD    C  CH2    0  -0.276   2.8492   0.6175  -0.2349
 WRG  CB    C  CH2    0  -0.434   0.3653   0.3755  -0.5106
 WRG  NAS   N  NH1    0  -0.665   8.3972  -0.9244   1.1085
 WRG  NE    N  NH1    0  -0.666   4.0501  -0.0138   0.2655
 WRG  NH2   N  NH1    0  -0.758   6.2799  -0.1772   0.7113
 WRG  N     N  NH1    0  -0.622  -0.9270  -1.7661  -0.2721
 WRG  CZ    C  C      0   0.601   5.2577   0.6352   0.2237
 WRG  CAZ   C  C      0   0.722   7.6153  -0.1197   0.3550
 WRG  C     C  C      0   0.586  -2.1758   0.2795  -0.6593
 WRG  CA    C  CH1    0  -0.214  -0.9065  -0.3381  -0.0499
 WRG  NBE   N  NT     0  -0.436  -2.6932   1.3729  -0.0610
 WRG  CBD   C  CH1    0  -0.256  -4.0467   1.7870  -0.3969
 WRG  CAY   C  C      0   0.426  -4.1546   3.2991  -0.7070
 WRG  OAF   O  O      0  -0.594  -3.1351   3.8521  -1.1551
 WRG  CAR   C  CH2    0  -0.516  -5.0234   1.2990   0.6889
 WRG  CBB   C  CR6    0   0.133  -4.8185  -0.1617   0.9776
 WRG  CAN   C  CR16   0  -0.281  -5.3536  -1.1345   0.1358
 WRG  CAL   C  CR16   0  -0.236  -5.0810  -2.4802   0.3305
 WRG  CAJ   C  CR16   0  -0.280  -4.2626  -2.8821   1.3794
 WRG  CAK   C  CR16   0  -0.253  -3.7322  -1.9256   2.2351
 WRG  CAM   C  CR16   0  -0.307  -4.0107  -0.5787   2.0331
 WRG  OAI   O  OC    -1  -0.599  -5.2745   3.8140  -0.5277
 WRG  HAB   H  HCH3   0   0.266  -2.2744  -3.8254  -1.6907
 WRG  HABA  H  HCH3   0   0.258  -0.6954  -4.4016  -2.2316
 WRG  HABB  H  HCH3   0   0.253  -1.0787  -4.3289  -0.5033
 WRG  HAA   H  HCH3   0   0.231  10.3438  -0.0915   1.1248
 WRG  HAAA  H  HCH3   0   0.248  10.2114  -1.8065   1.5191
 WRG  HAAB  H  HCH3   0   0.237  10.0407  -1.2765  -0.1514
 WRG  HNH1  H  H      0   0.339   4.6460   2.2653  -0.5140
 WRG  HG    H  HCH2   0   0.238   1.7758  -1.2417  -0.3004
 WRG  HGA   H  HCH2   0   0.232   1.5257  -0.3153   1.1707
 WRG  HD    H  HCH2   0   0.238   2.7407   1.5972   0.2383
 WRG  HDA   H  HCH2   0   0.227   2.9089   0.7919  -1.3173
 WRG  HB    H  HCH2   0   0.245   0.2874   1.4191  -0.1940
 WRG  HBA   H  HCH2   0   0.250   0.4257   0.3851  -1.5977
 WRG  HNAS  H  HNH1   0   0.400   8.0256  -1.3537   1.9389
 WRG  HNE   H  HNH1   0   0.386   4.0907  -1.0130   0.1273
 WRG  HNH2  H  HNH1   0   0.405   5.9967  -0.9217   1.3300
 WRG  HN    H  HNH1   0   0.396  -1.4964  -2.2691   0.3916
 WRG  HA    H  HCH1   0   0.263  -0.9532  -0.2373   1.0362
 WRG  HAC   H  HCH3   0   0.251  -1.3085   2.8100   0.6328
 WRG  HACA  H  HCH3   0   0.258  -2.7782   2.6517   1.5798
 WRG  HACB  H  HCH3   0   0.244  -1.5417   1.4335   1.7186
 WRG  HBD   H  HCH1   0   0.272  -4.3105   1.2731  -1.3234
 WRG  HAR   H  HCH2   0   0.235  -4.8985   1.8836   1.6046
 WRG  HARA  H  HCH2   0   0.250  -6.0401   1.4845   0.3421
 WRG  HAN   H  HCR6   0   0.240  -5.9782  -0.8314  -0.6970
 WRG  HAL   H  HCR6   0   0.248  -5.5033  -3.2174  -0.3406
 WRG  HAJ   H  HCR6   0   0.251  -4.0448  -3.9315   1.5322
 WRG  HAK   H  HCR6   0   0.253  -3.1016  -2.2265   3.0625
 WRG  HAM   H  HCR6   0   0.243  -3.5890   0.1591   2.7072
 WRG  CG    C  CH2    0  -0.455   1.6285  -0.2295   0.0851
 WRG  CAC   C  CH3    0  -0.552  -2.0378   2.0944   1.0107
 WRG  O     O  O      0  -0.484  -2.6935  -0.2556  -1.6289

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
 WRG  CAA  NAS   single    1.442  0.020  1.442
 WRG  NAS  CAZ   single    1.352  0.020  1.352
 WRG  CAZ  OAG   double    1.218  0.020  1.218
 WRG  CAZ  NH2   single    1.383  0.020  1.383
 WRG  NH2  CZ    single    1.394  0.020  1.394
 WRG  CZ   NH1   double    1.273  0.020  1.273
 WRG  CZ   NE    single    1.372  0.020  1.372
 WRG  NE   CD    single    1.446  0.020  1.446
 WRG  CD   CG    single    1.520  0.020  1.520
 WRG  CG   CB    single    1.522  0.020  1.522
 WRG  CB   CA    single    1.521  0.033  1.521
 WRG  CA   N     single    1.458  0.019  1.458
 WRG  CA   C     single    1.525  0.021  1.525
 WRG  N    CAW   single    1.352  0.020  1.352
 WRG  CAW  CAB   single    1.511  0.020  1.511
 WRG  CAW  OAE   double    1.220  0.020  1.220
 WRG  C    O     double    1.231  0.020  1.231
 WRG  C    NBE   single    1.349  0.020  1.349
 WRG  NBE  CAC   single    1.449  0.020  1.449
 WRG  NBE  CBD   single    1.455  0.020  1.455
 WRG  CBD  CAY   single    1.547  0.020  1.547
 WRG  CBD  CAR   single    1.540  0.020  1.540
 WRG  CAY  OAI   deloc     1.246  0.020  1.246
 WRG  CAY  OAF   deloc     1.243  0.020  1.243
 WRG  CAR  CBB   single    1.503  0.020  1.503
 WRG  CBB  CAM   aromatic  1.393  0.020  1.393
 WRG  CBB  CAN   aromatic  1.393  0.020  1.393
 WRG  CAM  CAK   aromatic  1.390  0.020  1.390
 WRG  CAK  CAJ   aromatic  1.389  0.020  1.389
 WRG  CAJ  CAL   aromatic  1.390  0.020  1.390
 WRG  CAL  CAN   aromatic  1.387  0.020  1.387
 WRG  CAA  HAA   single    0.970  0.020  1.090
 WRG  CAA  HAAA  single    0.970  0.020  1.090
 WRG  CAA  HAAB  single    0.970  0.020  1.090
 WRG  NAS  HNAS  single    0.860  0.020  1.020
 WRG  NH2  HNH2  single    0.860  0.020  1.020
 WRG  NH1  HNH1  single    0.890  0.020  1.040
 WRG  NE   HNE   single    0.890  0.020  1.040
 WRG  CD   HD    single    0.970  0.020  1.090
 WRG  CD   HDA   single    0.970  0.020  1.090
 WRG  CG   HG    single    0.970  0.020  1.090
 WRG  CG   HGA   single    0.970  0.020  1.090
 WRG  CB   HB    single    0.970  0.020  1.090
 WRG  CB   HBA   single    0.970  0.020  1.090
 WRG  CA   HA    single    0.970  0.020  0.970
 WRG  N    HN    single    0.890  0.020  1.040
 WRG  CAB  HAB   single    0.970  0.020  1.090
 WRG  CAB  HABA  single    0.970  0.020  1.090
 WRG  CAB  HABB  single    0.970  0.020  1.090
 WRG  CAC  HAC   single    0.970  0.020  1.090
 WRG  CAC  HACA  single    0.970  0.020  1.090
 WRG  CAC  HACB  single    0.970  0.020  1.090
 WRG  CBD  HBD   single    0.970  0.020  1.090
 WRG  CAR  HAR   single    0.970  0.020  1.090
 WRG  CAR  HARA  single    0.970  0.020  1.090
 WRG  CAM  HAM   single    0.930  0.020  1.080
 WRG  CAK  HAK   single    0.930  0.020  1.080
 WRG  CAJ  HAJ   single    0.930  0.020  1.080
 WRG  CAL  HAL   single    0.930  0.020  1.080
 WRG  CAN  HAN   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
 WRG  N     CAW  CAB   113.58  3.000
 WRG  CAB   CAW  OAE   122.01  3.000
 WRG  N     CAW  OAE   124.41  3.000
 WRG  HABB  CAB  HABA  108.96  3.000
 WRG  HABB  CAB  HAB   107.43  3.000
 WRG  HABA  CAB  HAB   108.23  3.000
 WRG  HABB  CAB  CAW   112.52  3.000
 WRG  HABA  CAB  CAW   110.48  3.000
 WRG  HAB   CAB  CAW   109.08  3.000
 WRG  HAAB  CAA  HAAA  108.05  3.000
 WRG  HAAB  CAA  HAA   108.27  3.000
 WRG  HAAA  CAA  HAA   108.19  3.000
 WRG  HAAB  CAA  NAS   111.40  3.000
 WRG  HAAA  CAA  NAS   108.18  3.000
 WRG  HAA   CAA  NAS   112.62  3.000
 WRG  HNH1  NH1  CZ    111.11  3.000
 WRG  HDA   CD   HD    106.84  3.000
 WRG  HDA   CD   NE    111.43  3.000
 WRG  HD    CD   NE    108.89  3.000
 WRG  HDA   CD   CG    109.86  3.000
 WRG  HD    CD   CG    109.18  3.000
 WRG  NE    CD   CG    110.54  3.000
 WRG  HBA   CB   HB    106.54  3.000
 WRG  HBA   CB   CA    110.55  3.000
 WRG  HB    CB   CA    107.40  3.000
 WRG  HBA   CB   CG    110.38  3.000
 WRG  HB    CB   CG    108.98  3.000
 WRG  CA    CB   CG    112.76  3.000
 WRG  HNAS  NAS  CAZ   120.03  3.000
 WRG  HNAS  NAS  CAA   117.74  3.000
 WRG  CAZ   NAS  CAA   121.45  3.000
 WRG  HNE   NE   CZ    115.39  3.000
 WRG  HNE   NE   CD    114.72  3.000
 WRG  CZ    NE   CD    120.93  3.000
 WRG  HNH2  NH2  CAZ   117.38  3.000
 WRG  HNH2  NH2  CZ    116.03  3.000
 WRG  CAZ   NH2  CZ    126.42  3.000
 WRG  HN    N    CA    113.54  3.000
 WRG  HN    N    CAW   115.38  3.000
 WRG  CA    N    CAW   126.62  3.000
 WRG  NH2   CZ   NE    111.05  3.000
 WRG  NE    CZ   NH1   127.52  3.000
 WRG  NH2   CZ   NH1   121.31  3.000
 WRG  NH2   CAZ  NAS   112.96  3.000
 WRG  NH2   CAZ  OAG   124.18  3.000
 WRG  NAS   CAZ  OAG   122.83  3.000
 WRG  NBE   C    CA    117.79  3.000
 WRG  NBE   C    O     122.95  3.000
 WRG  CA    C    O     120.80  1.700
 WRG  HA    CA   C     110.00  3.000
 WRG  HA    CA   N     110.00  3.000
 WRG  C     CA   N     111.00  2.800
 WRG  HA    CA   CB    109.00  3.000
 WRG  C     CA   CB    110.50  1.500
 WRG  N     CA   CB    110.40  1.500
 WRG  CBD   NBE  CAC   116.74  3.000
 WRG  CBD   NBE  C     119.01  3.000
 WRG  CAC   NBE  C     123.93  3.000
 WRG  HBD   CBD  CAR   107.21  3.000
 WRG  HBD   CBD  CAY   105.85  3.000
 WRG  CAR   CBD  CAY   114.00  3.000
 WRG  HBD   CBD  NBE   106.66  3.000
 WRG  CAR   CBD  NBE   109.70  3.000
 WRG  CAY   CBD  NBE   112.92  3.000
 WRG  OAI   CAY  OAF   127.24  3.000
 WRG  OAF   CAY  CBD   116.72  3.000
 WRG  OAI   CAY  CBD   115.97  3.000
 WRG  HARA  CAR  HAR   106.38  3.000
 WRG  HARA  CAR  CBB   110.70  3.000
 WRG  HAR   CAR  CBB   110.07  3.000
 WRG  HARA  CAR  CBD   108.26  3.000
 WRG  HAR   CAR  CBD   110.40  3.000
 WRG  CBB   CAR  CBD   110.91  3.000
 WRG  CAM   CBB  CAN   118.13  3.000
 WRG  CAN   CBB  CAR   120.67  3.000
 WRG  CAM   CBB  CAR   121.03  3.000
 WRG  HAN   CAN  CAL   119.50  3.000
 WRG  HAN   CAN  CBB   119.35  3.000
 WRG  CAL   CAN  CBB   121.14  3.000
 WRG  HAL   CAL  CAJ   120.04  3.000
 WRG  HAL   CAL  CAN   119.80  3.000
 WRG  CAJ   CAL  CAN   120.16  3.000
 WRG  HAJ   CAJ  CAK   120.25  3.000
 WRG  HAJ   CAJ  CAL   120.35  3.000
 WRG  CAK   CAJ  CAL   119.39  3.000
 WRG  HAK   CAK  CAM   119.80  3.000
 WRG  HAK   CAK  CAJ   120.12  3.000
 WRG  CAM   CAK  CAJ   120.08  3.000
 WRG  HAM   CAM  CAK   119.39  3.000
 WRG  HAM   CAM  CBB   119.52  3.000
 WRG  CAK   CAM  CBB   121.09  3.000
 WRG  HGA   CG   HG    106.86  3.000
 WRG  HGA   CG   CB    109.97  3.000
 WRG  HG    CG   CB    109.99  3.000
 WRG  HGA   CG   CD    109.16  3.000
 WRG  HG    CG   CD    109.49  3.000
 WRG  CB    CG   CD    111.26  3.000
 WRG  HACB  CAC  HACA  106.33  3.000
 WRG  HACB  CAC  HAC   108.63  3.000
 WRG  HACA  CAC  HAC   107.51  3.000
 WRG  HACB  CAC  NBE   112.64  3.000
 WRG  HACA  CAC  NBE   109.54  3.000
 WRG  HAC   CAC  NBE   111.93  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
 WRG  CONST_01  CAJ   CAK  CAM  CBB     0.00   0.0  0
 WRG  CONST_02  CAJ   CAL  CAN  CBB     0.00   0.0  0
 WRG  CONST_03  CAK   CAM  CBB  CAN     0.00   0.0  0
 WRG  CONST_04  CAK   CAJ  CAL  CAN     0.00   0.0  0
 WRG  CONST_05  CAM   CAK  CAJ  CAL     0.00   0.0  0
 WRG  CONST_06  CAM   CBB  CAN  CAL     0.00   0.0  0
 WRG  CONST_07  CAK   CAM  CBB  CAR   180.00   0.0  0
 WRG  CONST_08  CAL   CAN  CBB  CAR   180.00   0.0  0
 WRG  CONST_09  HAK   CAK  CAM  CBB   180.00   0.0  0
 WRG  CONST_10  HAL   CAL  CAN  CBB   180.00   0.0  0
 WRG  CONST_11  HAM   CAM  CBB  CAN   180.00   0.0  0
 WRG  CONST_12  HAJ   CAJ  CAL  CAN   180.00   0.0  0
 WRG  CONST_13  HAN   CAN  CAL  CAJ   180.00   0.0  0
 WRG  CONST_16  OAG   CAZ  NAS  CAA     0.00   0.0  0
 WRG  CONST_17  CZ    NH2  CAZ  OAG     0.00   0.0  0
 WRG  CONST_18  CAC   NBE  C    O     180.00   0.0  0
 WRG  CONST_19  CBD   NBE  C    O       0.00   0.0  0
 WRG  CONST_20  CAC   NBE  C    CA      0.00   0.0  0
 WRG  CONST_21  CBD   NBE  C    CA    180.00   0.0  0
 WRG  CONST_22  NH2   CAZ  NAS  CAA   180.00   0.0  0
 WRG  CONST_24  CD    NE   CZ   NH1     0.00   0.0  0
 WRG  CONST_25  NH2   CZ   NE   CD    180.00   0.0  0
 WRG  CONST_26  CZ    NH2  CAZ  NAS   180.00   0.0  0
 WRG  CONST_28  HN    N    CAW  OAE   180.00   0.0  0
 WRG  CONST_29  HNAS  NAS  CAZ  OAG   180.00   0.0  0
 WRG  CONST_30  HNH2  NH2  CAZ  OAG   180.00   0.0  0
 WRG  CONST_32  HNH1  NH1  CZ   NE      0.00   0.0  0
 WRG  Var_01    CAM   CBB  CAR  CBD    95.55  30.0  2
 WRG  Var_02    CZ    NE   CD   CG   -172.81  30.0  2
 WRG  Var_03    CA    CB   CG   CD   -172.04  30.0  3
 WRG  Var_04    NE    CD   CG   CB   -176.41  30.0  1
 WRG  Var_05    HAB   CAB  CAW  OAE   -98.30  30.0  3
 WRG  Var_06    HAA   CAA  NAS  CAZ    67.29  30.0  3
 WRG  Var_07    HAC   CAC  NBE  C      83.53  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
 WRG  chir_01  CA   CB   N    C    positiv
 WRG  chir_02  CBD  NBE  CAR  CAY  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
 WRG  plan-1  CAR   0.020
 WRG  plan-1  CBB   0.020
 WRG  plan-1  CAN   0.020
 WRG  plan-1  CAL   0.020
 WRG  plan-1  CAJ   0.020
 WRG  plan-1  CAK   0.020
 WRG  plan-1  CAM   0.020
 WRG  plan-1  HAN   0.020
 WRG  plan-1  HAL   0.020
 WRG  plan-1  HAJ   0.020
 WRG  plan-1  HAK   0.020
 WRG  plan-1  HAM   0.020
 WRG  plan-2  CBD   0.020
 WRG  plan-2  CAY   0.020
 WRG  plan-2  OAF   0.020
 WRG  plan-2  OAI   0.020
 WRG  plan-3  CAW   0.020
 WRG  plan-3  OAE   0.020
 WRG  plan-3  CAB   0.020
 WRG  plan-3  N     0.020
 WRG  plan-3  CA    0.020
 WRG  plan-3  HN    0.020
 WRG  plan-4  CAA   0.020
 WRG  plan-4  NH1   0.020
 WRG  plan-4  OAG   0.020
 WRG  plan-4  CD    0.020
 WRG  plan-4  NAS   0.020
 WRG  plan-4  NE    0.020
 WRG  plan-4  NH2   0.020
 WRG  plan-4  CZ    0.020
 WRG  plan-4  CAZ   0.020
 WRG  plan-4  HNH1  0.020
 WRG  plan-4  HNAS  0.020
 WRG  plan-4  HNE   0.020
 WRG  plan-4  HNH2  0.020
 WRG  plan-5  C     0.020
 WRG  plan-5  CA    0.020
 WRG  plan-5  NBE   0.020
 WRG  plan-5  CBD   0.020
 WRG  plan-5  CAC   0.020
 WRG  plan-5  O     0.020

