# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:55:35 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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
 0GR  0GR  N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan  peptide  54  30  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0GR
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
 0GR  C2    C  C      0   0.497   2.5804   1.0256   0.1930
 0GR  C4    C  CR5    0   0.227   3.6934   1.1275   1.1499
 0GR  C5    C  CR15   0  -0.325   4.3589   2.2233   1.5990
 0GR  C6    C  CR15   0  -0.333   5.3321   1.7457   2.5193
 0GR  C7    C  CR15   0   0.017   5.1816   0.3986   2.5570
 0GR  O3    O  O      0  -0.477   2.1287   2.0424  -0.3165
 0GR  O8    O  O      0  -0.411   4.1937   0.0145   1.7317
 0GR  N     N  NH1    0  -0.640   2.1319  -0.2161  -0.0568
 0GR  CA    C  CH1    0  -0.257   1.0151  -0.5065  -0.9197
 0GR  C     C  C      0   0.578  -0.0370  -1.3006  -0.1491
 0GR  O     O  O      0  -0.505   0.2819  -2.1078   0.7143
 0GR  CB    C  CH2    0  -0.398   1.4357  -1.3248  -2.1467
 0GR  CG    C  CH1    0  -0.234   2.3622  -0.5982  -3.1214
 0GR  CD1   C  CH3    0  -0.651   2.7801  -1.5592  -4.2306
 0GR  CD2   C  CH3    0  -0.669   1.7118   0.6512  -3.7077
 0GR  N1    N  NH1    0  -0.604  -1.2913  -1.0455  -0.5249
 0GR  CA1   C  CH1    0  -0.194  -2.4339  -1.8422  -0.1564
 0GR  C1    C  C      0   0.413  -2.6294  -3.0665  -1.0916
 0GR  O1    O  O      0  -0.583  -1.7991  -3.2374  -1.9996
 0GR  CB1   C  CH2    0  -0.579  -3.6883  -0.9585  -0.1181
 0GR  CG1   C  CR5    0   0.042  -3.5872   0.1811   0.8419
 0GR  CD11  C  CR15   0  -0.087  -3.9839   0.1767   2.1498
 0GR  CD21  C  CR56   0   0.039  -3.0187   1.4774   0.6088
 0GR  NE1   N  NR15   0  -0.687  -3.6948   1.3766   2.7389
 0GR  CE2   C  CR56   0   0.348  -3.1037   2.1959   1.8234
 0GR  CE3   C  CR16   0  -0.387  -2.4521   2.1080  -0.5061
 0GR  CZ2   C  CR16   0  -0.307  -2.6336   3.5027   1.9506
 0GR  CZ3   C  CR16   0  -0.255  -1.9834   3.4006  -0.3860
 0GR  CH2   C  CR16   0  -0.289  -2.0722   4.0914   0.8340
 0GR  OXT   O  OC    -1  -0.612  -3.6199  -3.7751  -0.8257
 0GR  H5    H  HCR5   0   0.273   4.1769   3.2453   1.3102
 0GR  H6    H  HCR5   0   0.274   6.0480   2.3255   3.0777
 0GR  H7    H  HCR5   0   0.288   5.6866  -0.3812   3.1037
 0GR  H     H  HNH1   0   0.400   2.5374  -0.9995   0.4324
 0GR  HA    H  HCH1   0   0.274   0.5887   0.4477  -1.2348
 0GR  HB2   H  HCH2   0   0.236   1.9213  -2.2425  -1.7990
 0GR  HB3   H  HCH2   0   0.237   0.5303  -1.6441  -2.6737
 0GR  HG    H  HCH1   0   0.220   3.2650  -0.2948  -2.5794
 0GR  HD11  H  HCH3   0   0.214   1.9099  -1.9072  -4.7929
 0GR  HD12  H  HCH3   0   0.226   3.4598  -1.0782  -4.9359
 0GR  HD13  H  HCH3   0   0.225   3.2885  -2.4384  -3.8302
 0GR  HD21  H  HCH3   0   0.214   0.7522   0.4113  -4.1728
 0GR  HD22  H  HCH3   0   0.232   1.5381   1.4161  -2.9507
 0GR  HD23  H  HCH3   0   0.229   2.3483   1.0965  -4.4738
 0GR  H1    H  HNH1   0   0.385  -1.4142  -0.4250  -1.3089
 0GR  HA1   H  HCH1   0   0.249  -2.2615  -2.2190   0.8549
 0GR  HB21  H  HCH2   0   0.238  -3.8956  -0.5824  -1.1266
 0GR  HB31  H  HCH2   0   0.256  -4.5315  -1.5968   0.1436
 0GR  HD1   H  HCR5   0   0.278  -4.4613  -0.6086   2.7155
 0GR  HE1   H  HNR5   0   0.406  -3.9020   1.6151   3.6937
 0GR  HE3   H  HCR6   0   0.231  -2.3830   1.5976  -1.4599
 0GR  HZ2   H  HCR6   0   0.256  -2.7024   4.0373   2.8899
 0GR  HZ3   H  HCR6   0   0.241  -1.5372   3.8900  -1.2419
 0GR  HH2   H  HCR6   0   0.246  -1.6940   5.1034   0.9014

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
 0GR  N     CA    single    1.458  0.019  1.458
 0GR  N     C2    single    1.344  0.020  1.344
 0GR  N     H     single    0.860  0.020  0.860
 0GR  CA    CB    single    1.521  0.033  1.521
 0GR  CA    C     single    1.525  0.021  1.525
 0GR  CA    HA    single    0.970  0.020  0.970
 0GR  CB    CG    single    1.529  0.020  1.529
 0GR  CB    HB2   single    0.970  0.020  1.090
 0GR  CB    HB3   single    0.970  0.020  1.090
 0GR  CG    CD1   single    1.526  0.020  1.526
 0GR  CG    CD2   single    1.526  0.020  1.526
 0GR  CG    HG    single    0.970  0.020  1.090
 0GR  CD1   HD11  single    0.970  0.020  1.090
 0GR  CD1   HD12  single    0.970  0.020  1.090
 0GR  CD1   HD13  single    0.970  0.020  1.090
 0GR  CD2   HD21  single    0.970  0.020  1.090
 0GR  CD2   HD22  single    0.970  0.020  1.090
 0GR  CD2   HD23  single    0.970  0.020  1.090
 0GR  C     O     double    1.231  0.020  1.231
 0GR  C2    O3    double    1.224  0.020  1.224
 0GR  C2    C4    single    1.471  0.020  1.471
 0GR  C4    O8    aromatic  1.352  0.020  1.352
 0GR  C4    C5    aromatic  1.358  0.020  1.358
 0GR  O8    C7    aromatic  1.343  0.020  1.343
 0GR  C5    C6    aromatic  1.422  0.020  1.422
 0GR  C5    H5    single    0.930  0.020  1.080
 0GR  C6    C7    aromatic  1.356  0.020  1.356
 0GR  C6    H6    single    0.930  0.020  1.080
 0GR  C7    H7    single    0.930  0.020  1.080
 0GR  N1    CA1   single    1.441  0.020  1.441
 0GR  N1    H1    single    0.890  0.020  1.040
 0GR  CA1   C1    single    1.553  0.020  1.553
 0GR  CA1   CB1   single    1.535  0.020  1.535
 0GR  CA1   HA1   single    0.970  0.020  1.090
 0GR  C1    O1    deloc     1.242  0.020  1.242
 0GR  C1    OXT   deloc     1.247  0.020  1.247
 0GR  CB1   CG1   single    1.494  0.020  1.494
 0GR  CB1   HB21  single    0.970  0.020  1.090
 0GR  CB1   HB31  single    0.970  0.020  1.090
 0GR  CG1   CD11  aromatic  1.367  0.020  1.367
 0GR  CG1   CD21  aromatic  1.435  0.020  1.435
 0GR  CD11  NE1   aromatic  1.368  0.020  1.368
 0GR  CD11  HD1   single    0.930  0.020  1.080
 0GR  CD21  CE2   aromatic  1.414  0.020  1.414
 0GR  CD21  CE3   aromatic  1.401  0.020  1.401
 0GR  NE1   CE2   aromatic  1.363  0.020  1.363
 0GR  NE1   HE1   single    0.860  0.020  1.020
 0GR  CE2   CZ2   aromatic  1.395  0.020  1.395
 0GR  CE3   CZ3   aromatic  1.380  0.020  1.380
 0GR  CE3   HE3   single    0.930  0.020  1.080
 0GR  CZ2   CH2   aromatic  1.381  0.020  1.381
 0GR  CZ2   HZ2   single    0.930  0.020  1.080
 0GR  CZ3   CH2   aromatic  1.405  0.020  1.405
 0GR  CZ3   HZ3   single    0.930  0.020  1.080
 0GR  CH2   HH2   single    0.930  0.020  1.080
 0GR  C     N1    single    1.334  0.020  1.334

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
 0GR  N     C2    O3    124.56  3.000
 0GR  O3    C2    C4    119.50  3.000
 0GR  N     C2    C4    115.94  3.000
 0GR  O8    C4    C5    109.91  3.000
 0GR  C5    C4    C2    129.90  3.000
 0GR  O8    C4    C2    120.18  3.000
 0GR  H5    C5    C6    127.41  3.000
 0GR  H5    C5    C4    126.43  3.000
 0GR  C6    C5    C4    106.16  3.000
 0GR  H6    C6    C7    126.45  3.000
 0GR  H6    C6    C5    127.55  3.000
 0GR  C7    C6    C5    106.00  3.000
 0GR  H7    C7    O8    116.69  3.000
 0GR  H7    C7    C6    132.91  3.000
 0GR  O8    C7    C6    110.40  3.000
 0GR  C7    O8    C4    107.52  3.000
 0GR  H     N     CA    114.00  3.000
 0GR  H     N     C2    119.57  3.000
 0GR  CA    N     C2    123.80  3.000
 0GR  HA    CA    CB    109.00  3.000
 0GR  HA    CA    C     110.00  3.000
 0GR  CB    CA    C     110.50  1.500
 0GR  HA    CA    N     110.00  3.000
 0GR  C     CA    N     111.00  2.800
 0GR  CB    CA    N     110.40  1.500
 0GR  N1    C     O     124.73  3.000
 0GR  N1    C     CA    113.97  3.000
 0GR  O     C     CA    120.80  1.700
 0GR  HB3   CB    HB2   105.96  3.000
 0GR  HB3   CB    CG    109.44  3.000
 0GR  HB2   CB    CG    109.40  3.000
 0GR  HB3   CB    CA    108.29  3.000
 0GR  HB2   CB    CA    108.35  3.000
 0GR  CG    CB    CA    115.01  3.000
 0GR  HG    CG    CD2   108.33  3.000
 0GR  HG    CG    CD1   107.95  3.000
 0GR  CD2   CG    CD1   110.68  3.000
 0GR  HG    CG    CB    108.39  3.000
 0GR  CD2   CG    CB    112.08  3.000
 0GR  CD1   CG    CB    109.28  3.000
 0GR  HD13  CD1   HD12  107.58  3.000
 0GR  HD13  CD1   HD11  107.64  3.000
 0GR  HD12  CD1   HD11  107.68  3.000
 0GR  HD13  CD1   CG    111.60  3.000
 0GR  HD12  CD1   CG    111.27  3.000
 0GR  HD11  CD1   CG    110.88  3.000
 0GR  HD23  CD2   HD22  107.11  3.000
 0GR  HD23  CD2   HD21  107.63  3.000
 0GR  HD22  CD2   HD21  108.03  3.000
 0GR  HD23  CD2   CG    110.82  3.000
 0GR  HD22  CD2   CG    112.07  3.000
 0GR  HD21  CD2   CG    110.98  3.000
 0GR  H1    N1    CA1   116.29  3.000
 0GR  H1    N1    C     116.86  3.000
 0GR  CA1   N1    C     124.60  3.000
 0GR  HA1   CA1   CB1   107.72  3.000
 0GR  HA1   CA1   C1    107.78  3.000
 0GR  CB1   CA1   C1    111.47  3.000
 0GR  HA1   CA1   N1    107.59  3.000
 0GR  CB1   CA1   N1    109.64  3.000
 0GR  C1    CA1   N1    112.44  3.000
 0GR  OXT   C1    O1    127.51  3.000
 0GR  OXT   C1    CA1   114.81  3.000
 0GR  O1    C1    CA1   117.68  3.000
 0GR  HB31  CB1   HB21  106.00  3.000
 0GR  HB31  CB1   CG1   110.19  3.000
 0GR  HB21  CB1   CG1   110.02  3.000
 0GR  HB31  CB1   CA1   107.53  3.000
 0GR  HB21  CB1   CA1   109.22  3.000
 0GR  CG1   CB1   CA1   113.58  3.000
 0GR  CD21  CG1   CD11  105.87  3.000
 0GR  CD21  CG1   CB1   127.73  3.000
 0GR  CD11  CG1   CB1   126.37  3.000
 0GR  HD1   CD11  NE1   120.41  3.000
 0GR  HD1   CD11  CG1   129.23  3.000
 0GR  NE1   CD11  CG1   110.37  3.000
 0GR  CE3   CD21  CE2   118.65  3.000
 0GR  CE3   CD21  CG1   134.15  3.000
 0GR  CE2   CD21  CG1   107.20  3.000
 0GR  HE1   NE1   CE2   125.75  3.000
 0GR  HE1   NE1   CD11  125.00  3.000
 0GR  CE2   NE1   CD11  109.24  3.000
 0GR  CZ2   CE2   NE1   130.39  3.000
 0GR  CZ2   CE2   CD21  122.30  3.000
 0GR  NE1   CE2   CD21  107.31  3.000
 0GR  HE3   CE3   CZ3   119.73  3.000
 0GR  HE3   CE3   CD21  120.94  3.000
 0GR  CZ3   CE3   CD21  119.32  3.000
 0GR  HZ2   CZ2   CH2   121.09  3.000
 0GR  HZ2   CZ2   CE2   121.35  3.000
 0GR  CH2   CZ2   CE2   117.55  3.000
 0GR  HZ3   CZ3   CH2   119.38  3.000
 0GR  HZ3   CZ3   CE3   119.65  3.000
 0GR  CH2   CZ3   CE3   120.98  3.000
 0GR  HH2   CH2   CZ3   119.45  3.000
 0GR  HH2   CH2   CZ2   119.35  3.000
 0GR  CZ3   CH2   CZ2   121.20  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
 0GR  CONST_01  C6    C7    O8    C4      0.00   0.0  0
 0GR  CONST_02  C7    C6    C5    C4      0.00   0.0  0
 0GR  CONST_03  C7    O8    C4    C5      0.00   0.0  0
 0GR  CONST_04  O8    C7    C6    C5      0.00   0.0  0
 0GR  CONST_05  O8    C4    C5    C6      0.00   0.0  0
 0GR  CONST_06  CE2   NE1   CD11  CG1     0.00   0.0  0
 0GR  CONST_07  NE1   CE2   CD21  CG1     0.00   0.0  0
 0GR  CONST_08  CZ2   CE2   CD21  CG1   180.00   0.0  0
 0GR  CONST_09  CZ3   CE3   CD21  CG1   180.00   0.0  0
 0GR  CONST_10  CE2   CD21  CG1   CD11    0.00   0.0  0
 0GR  CONST_11  CE3   CD21  CG1   CD11  180.00   0.0  0
 0GR  CONST_12  CD21  CE2   NE1   CD11    0.00   0.0  0
 0GR  CONST_13  CZ2   CE2   NE1   CD11  180.00   0.0  0
 0GR  CONST_14  NE1   CD11  CG1   CD21    0.00   0.0  0
 0GR  CONST_15  CH2   CZ2   CE2   CD21    0.00   0.0  0
 0GR  CONST_16  CH2   CZ3   CE3   CD21    0.00   0.0  0
 0GR  CONST_17  CE3   CD21  CE2   NE1   180.00   0.0  0
 0GR  CONST_18  CH2   CZ2   CE2   NE1   180.00   0.0  0
 0GR  CONST_19  CZ3   CE3   CD21  CE2     0.00   0.0  0
 0GR  CONST_20  CZ3   CH2   CZ2   CE2     0.00   0.0  0
 0GR  CONST_21  CZ2   CE2   CD21  CE3     0.00   0.0  0
 0GR  CONST_22  CZ2   CH2   CZ3   CE3     0.00   0.0  0
 0GR  CONST_23  C7    O8    C4    C2    180.00   0.0  0
 0GR  CONST_24  C6    C5    C4    C2    180.00   0.0  0
 0GR  CONST_25  NE1   CD11  CG1   CB1   180.00   0.0  0
 0GR  CONST_26  CE2   CD21  CG1   CB1   180.00   0.0  0
 0GR  CONST_27  CE3   CD21  CG1   CB1     0.00   0.0  0
 0GR  CONST_28  H7    C7    O8    C4    180.00   0.0  0
 0GR  CONST_29  H6    C6    C5    C4    180.00   0.0  0
 0GR  CONST_30  H5    C5    C6    C7    180.00   0.0  0
 0GR  CONST_31  HE1   NE1   CD11  CG1   180.00   0.0  0
 0GR  CONST_32  HE3   CE3   CD21  CG1     0.00   0.0  0
 0GR  CONST_33  HD1   CD11  CG1   CD21  180.00   0.0  0
 0GR  CONST_34  HZ2   CZ2   CE2   CD21  180.00   0.0  0
 0GR  CONST_35  HZ3   CZ3   CE3   CD21  180.00   0.0  0
 0GR  CONST_36  HH2   CH2   CZ2   CE2   180.00   0.0  0
 0GR  CONST_37  CA    N     C2    C4    180.00   0.0  0
 0GR  CONST_38  H     N     C2    C4      0.00   0.0  0
 0GR  CONST_39  CA    N     C2    O3      0.00   0.0  0
 0GR  CONST_40  CA1   N1    C     CA    180.00   0.0  0
 0GR  CONST_41  CA1   N1    C     O       0.00   0.0  0
 0GR  CONST_42  H1    N1    C     CA      0.00   0.0  0
 0GR  Var_01    N     C2    C4    C5    179.75  30.0  2
 0GR  Var_02    CD11  CG1   CB1   CA1   -91.71  30.0  2
 0GR  Var_03    CD1   CG    CB    CA    175.79  30.0  3
 0GR  Var_04    HD11  CD1   CG    CB     61.30  30.0  3
 0GR  Var_05    HD21  CD2   CG    CB    -54.72  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
 0GR  chir_01  CA   N   CB   C   negativ
 0GR  chir_02  CA1  N1  CB1  C1  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
 0GR  plan-1  C2    0.020
 0GR  plan-1  C4    0.020
 0GR  plan-1  C5    0.020
 0GR  plan-1  C6    0.020
 0GR  plan-1  C7    0.020
 0GR  plan-1  O8    0.020
 0GR  plan-1  H5    0.020
 0GR  plan-1  H6    0.020
 0GR  plan-1  H7    0.020
 0GR  plan-2  CB1   0.020
 0GR  plan-2  CG1   0.020
 0GR  plan-2  CD11  0.020
 0GR  plan-2  CD21  0.020
 0GR  plan-2  NE1   0.020
 0GR  plan-2  CE2   0.020
 0GR  plan-2  CE3   0.020
 0GR  plan-2  CZ2   0.020
 0GR  plan-2  CZ3   0.020
 0GR  plan-2  CH2   0.020
 0GR  plan-2  HD1   0.020
 0GR  plan-2  HE1   0.020
 0GR  plan-2  HE3   0.020
 0GR  plan-2  HZ2   0.020
 0GR  plan-2  HZ3   0.020
 0GR  plan-2  HH2   0.020
 0GR  plan-3  C2    0.020
 0GR  plan-3  C4    0.020
 0GR  plan-3  O3    0.020
 0GR  plan-3  N     0.020
 0GR  plan-3  CA    0.020
 0GR  plan-3  H     0.020
 0GR  plan-4  CA    0.020
 0GR  plan-4  C     0.020
 0GR  plan-4  O     0.020
 0GR  plan-4  N1    0.020
 0GR  plan-4  CA1   0.020
 0GR  plan-4  H1    0.020
 0GR  plan-5  CA1   0.020
 0GR  plan-5  C1    0.020
 0GR  plan-5  O1    0.020
 0GR  plan-5  OXT   0.020

