# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:13:48 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF
#
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
 F3G  F3G  N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide  peptide  59  32  .  2022-07-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_F3G
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
 F3G  C21   C  C      0   0.762   -3.8418  -0.8881  -0.6918
 F3G  O22   O  O      0  -0.519   -3.7398  -2.0068  -1.1527
 F3G  O23   O  O2     0  -0.480   -4.9703  -0.4011  -0.1630
 F3G  C24   C  CH2    0  -0.239   -6.1100  -1.2692  -0.1611
 F3G  C25   C  C      0   0.075   -7.2252  -0.5257   0.5086
 F3G  C26   C  C1     0  -0.284   -7.9527   0.4319  -0.1942
 F3G  C27   C  C1     0  -0.242   -8.9719   1.1388   0.4267
 F3G  C28   C  C1     0  -0.262   -9.2763   0.8931   1.7603
 F3G  C29   C  C1     0  -0.242   -8.5569  -0.0603   2.4677
 F3G  C30   C  C1     0  -0.297   -7.5345  -0.7638   1.8436
 F3G  N1    N  NH1    0  -0.653   -2.8609   0.0321  -0.6425
 F3G  C2    C  CH1    0  -0.217   -1.5084  -0.2446  -1.0452
 F3G  C6    C  C      0   0.570   -0.5573   0.2264   0.0542
 F3G  O7    O  O      0  -0.490   -0.9000   1.0290   0.9101
 F3G  C3    C  CH1    0  -0.223   -1.1396   0.4020  -2.3998
 F3G  C4    C  CH3    0  -0.658   -2.0144  -0.1533  -3.5167
 F3G  C5    C  CH3    0  -0.670   -1.2106   1.9241  -2.3579
 F3G  N8    N  NH1    0  -0.636    0.6775  -0.2834  -0.0334
 F3G  C9    C  CH1    0  -0.206    1.7478   0.0571   0.8708
 F3G  C11   C  C      0   0.572    3.0675  -0.1738   0.1473
 F3G  O12   O  O      0  -0.491    3.1640  -0.9556  -0.7896
 F3G  C10   C  CH3    0  -0.649    1.7160  -0.7875   2.1471
 F3G  N13   N  NH1    0  -0.635    4.1183   0.4849   0.6435
 F3G  C14   C  CH1    0  -0.177    5.4481   0.2317   0.1505
 F3G  C19   C  C      0   0.341    5.7856  -1.2433   0.2800
 F3G  O20   O  O      0  -0.381    5.4477  -1.9199   1.2165
 F3G  C15   C  CH2    0  -0.625    6.4717   1.0360   0.9450
 F3G  C16   C  C      0   0.425    6.3894   2.5660   0.7251
 F3G  O18   O  O      0  -0.593    5.8384   2.9626  -0.3170
 F3G  O17   O  OC    -1  -0.609    6.9222   3.2592   1.6105
 F3G  C31   C  CH2    0  -0.102    6.6159  -1.7849  -0.8521
 F3G  H241  H  HCH2   0   0.247   -6.3806  -1.5319  -1.1861
 F3G  H242  H  HCH2   0   0.248   -5.8815  -2.1913   0.3765
 F3G  H26   H  H      0   0.255   -7.7242   0.6220  -1.2364
 F3G  H27   H  H      0   0.258   -9.5306   1.8790  -0.1310
 F3G  H28   H  H      0   0.259  -10.0742   1.4404   2.2453
 F3G  H29   H  H      0   0.259   -8.7908  -0.2577   3.5057
 F3G  H30   H  H      0   0.255   -6.9767  -1.5069   2.4010
 F3G  HN1   H  HNH1   0   0.398   -3.0340   0.8964  -0.1520
 F3G  H2    H  HCH1   0   0.289   -1.4008  -1.3268  -1.1540
 F3G  H3    H  HCH1   0   0.233   -0.1054   0.1138  -2.6134
 F3G  H41   H  HCH3   0   0.222   -3.0609   0.1228  -3.3794
 F3G  H42   H  HCH3   0   0.235   -1.6943   0.2474  -4.4792
 F3G  H43   H  HCH3   0   0.231   -1.9580  -1.2411  -3.5715
 F3G  H51   H  HCH3   0   0.235   -0.5246   2.3558  -1.6283
 F3G  H52   H  HCH3   0   0.238   -0.9481   2.3386  -3.3320
 F3G  H53   H  HCH3   0   0.222   -2.2186   2.2710  -2.1207
 F3G  HN8   H  HNH1   0   0.403    0.8760  -0.9899  -0.7268
 F3G  H9    H  HCH1   0   0.283    1.6584   1.1124   1.1370
 F3G  H101  H  HCH3   0   0.242    2.5083  -0.4913   2.8338
 F3G  H102  H  HCH3   0   0.252    0.7636  -0.6555   2.6577
 F3G  H103  H  HCH3   0   0.237    1.8410  -1.8454   1.9152
 F3G  H13   H  HNH1   0   0.411    3.9943   1.1259   1.4114
 F3G  H14   H  HCH1   0   0.272    5.5192   0.5279  -0.9012
 F3G  H151  H  HCH2   0   0.247    6.3840   0.7985   2.0088
 F3G  H152  H  HCH2   0   0.267    7.4784   0.7208   0.6497
 F3G  H311  H  HCH2   0   0.253    5.9954  -1.8088  -1.7527
 F3G  H312  H  HCH2   0   0.244    7.4703  -1.1327  -1.0528
 F3G  F1    F  F      0  -0.359    7.0624  -3.0543  -0.5654

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
 F3G  C21  O23   single    1.338  0.020  1.338
 F3G  C21  N1    single    1.346  0.020  1.346
 F3G  O22  C21   double    1.214  0.020  1.214
 F3G  O23  C24   single    1.433  0.020  1.433
 F3G  C24  C25   single    1.498  0.020  1.498
 F3G  C24  H241  single    0.970  0.020  1.090
 F3G  C24  H242  single    0.970  0.020  1.090
 F3G  C25  C26   aromatic  1.393  0.020  1.393
 F3G  C25  C30   aromatic  1.391  0.020  1.391
 F3G  C26  C27   aromatic  1.387  0.020  1.387
 F3G  C26  H26   single    0.930  0.020  1.080
 F3G  C27  C28   aromatic  1.390  0.020  1.390
 F3G  C27  H27   single    0.930  0.020  1.080
 F3G  C28  C29   aromatic  1.388  0.020  1.388
 F3G  C28  H28   single    0.930  0.020  1.080
 F3G  C29  C30   aromatic  1.389  0.020  1.389
 F3G  C29  H29   single    0.930  0.020  1.080
 F3G  C30  H30   single    0.930  0.020  1.080
 F3G  N1   C2    single    1.438  0.020  1.438
 F3G  N1   HN1   single    0.860  0.020  1.020
 F3G  C2   C3    single    1.546  0.020  1.546
 F3G  C2   C6    single    1.528  0.020  1.528
 F3G  C2   H2    single    0.970  0.020  1.090
 F3G  C6   O7    double    1.222  0.020  1.222
 F3G  C6   N8    single    1.339  0.020  1.339
 F3G  C3   C5    single    1.524  0.020  1.524
 F3G  C3   C4    single    1.524  0.020  1.524
 F3G  C3   H3    single    0.970  0.020  1.090
 F3G  C4   H41   single    0.970  0.020  1.090
 F3G  C4   H42   single    0.970  0.020  1.090
 F3G  C4   H43   single    0.970  0.020  1.090
 F3G  C5   H51   single    0.970  0.020  1.090
 F3G  C5   H52   single    0.970  0.020  1.090
 F3G  C5   H53   single    0.970  0.020  1.090
 F3G  N8   C9    single    1.442  0.020  1.442
 F3G  N8   HN8   single    0.860  0.020  1.020
 F3G  C9   C10   single    1.531  0.020  1.531
 F3G  C9   C11   single    1.523  0.020  1.523
 F3G  C9   H9    single    0.970  0.020  1.090
 F3G  C11  O12   double    1.224  0.020  1.224
 F3G  C11  N13   single    1.336  0.020  1.336
 F3G  C10  H101  single    0.970  0.020  1.090
 F3G  C10  H102  single    0.970  0.020  1.090
 F3G  C10  H103  single    0.970  0.020  1.090
 F3G  N13  C14   single    1.441  0.020  1.441
 F3G  N13  H13   single    0.860  0.020  1.020
 F3G  C14  C19   single    1.519  0.020  1.519
 F3G  C14  C15   single    1.525  0.020  1.525
 F3G  C14  H14   single    0.970  0.020  1.090
 F3G  C19  C31   single    1.505  0.020  1.505
 F3G  C19  O20   double    1.204  0.020  1.204
 F3G  C15  C16   single    1.548  0.020  1.548
 F3G  C15  H151  single    0.970  0.020  1.090
 F3G  C15  H152  single    0.970  0.020  1.090
 F3G  C16  O17   deloc     1.244  0.020  1.244
 F3G  C16  O18   deloc     1.244  0.020  1.244
 F3G  C31  H311  single    0.970  0.020  1.090
 F3G  C31  H312  single    0.970  0.020  1.090
 F3G  C31  F1    single    1.376  0.020  1.376

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
 F3G  N1    C21  O23   110.58  3.000
 F3G  N1    C21  O22   125.64  3.000
 F3G  O23   C21  O22   123.79  3.000
 F3G  C24   O23  C21   116.81  3.000
 F3G  H242  C24  H241  108.11  3.000
 F3G  H242  C24  C25   110.78  3.000
 F3G  H241  C24  C25   110.76  3.000
 F3G  H242  C24  O23   110.24  3.000
 F3G  H241  C24  O23   109.98  3.000
 F3G  C25   C24  O23   106.98  3.000
 F3G  C30   C25  C26   119.07  3.000
 F3G  C30   C25  C24   120.64  3.000
 F3G  C26   C25  C24   120.28  3.000
 F3G  H26   C26  C27   119.73  3.000
 F3G  H26   C26  C25   119.72  3.000
 F3G  C27   C26  C25   120.55  3.000
 F3G  H27   C27  C28   120.16  3.000
 F3G  H27   C27  C26   119.82  3.000
 F3G  C28   C27  C26   120.03  3.000
 F3G  H28   C28  C29   120.06  3.000
 F3G  H28   C28  C27   120.14  3.000
 F3G  C29   C28  C27   119.80  3.000
 F3G  H29   C29  C30   119.85  3.000
 F3G  H29   C29  C28   120.14  3.000
 F3G  C30   C29  C28   120.02  3.000
 F3G  H30   C30  C29   119.67  3.000
 F3G  H30   C30  C25   119.78  3.000
 F3G  C29   C30  C25   120.55  3.000
 F3G  HN1   N1   C2    117.54  3.000
 F3G  HN1   N1   C21   118.59  3.000
 F3G  C2    N1   C21   122.94  3.000
 F3G  H2    C2   C3    107.67  3.000
 F3G  H2    C2   C6    108.39  3.000
 F3G  C3    C2   C6    110.68  3.000
 F3G  H2    C2   N1    108.11  3.000
 F3G  C6    C2   N1    108.94  3.000
 F3G  C3    C2   N1    112.91  3.000
 F3G  N8    C6   O7    123.67  3.000
 F3G  N8    C6   C2    114.18  3.000
 F3G  O7    C6   C2    122.12  3.000
 F3G  H3    C3   C5    108.19  3.000
 F3G  H3    C3   C4    107.67  3.000
 F3G  C5    C3   C4    110.94  3.000
 F3G  H3    C3   C2    106.64  3.000
 F3G  C4    C3   C2    110.67  3.000
 F3G  C5    C3   C2    112.49  3.000
 F3G  H43   C4   H42   107.87  3.000
 F3G  H43   C4   H41   107.96  3.000
 F3G  H42   C4   H41   107.43  3.000
 F3G  H43   C4   C3    111.76  3.000
 F3G  H42   C4   C3    110.15  3.000
 F3G  H41   C4   C3    111.48  3.000
 F3G  H53   C5   H52   107.18  3.000
 F3G  H53   C5   H51   108.03  3.000
 F3G  H52   C5   H51   107.20  3.000
 F3G  H53   C5   C3    111.48  3.000
 F3G  H52   C5   C3    110.11  3.000
 F3G  H51   C5   C3    112.60  3.000
 F3G  HN8   N8   C9    116.75  3.000
 F3G  HN8   N8   C6    119.52  3.000
 F3G  C9    N8   C6    123.62  3.000
 F3G  H9    C9   C10   109.16  3.000
 F3G  H9    C9   C11   109.47  3.000
 F3G  C10   C9   C11   109.30  3.000
 F3G  H9    C9   N8    108.68  3.000
 F3G  C11   C9   N8    108.03  3.000
 F3G  C10   C9   N8    112.16  3.000
 F3G  N13   C11  O12   122.50  3.000
 F3G  N13   C11  C9    115.50  3.000
 F3G  O12   C11  C9    121.93  3.000
 F3G  H103  C10  H102  108.52  3.000
 F3G  H103  C10  H101  108.32  3.000
 F3G  H102  C10  H101  107.91  3.000
 F3G  H103  C10  C9    110.84  3.000
 F3G  H102  C10  C9    110.02  3.000
 F3G  H101  C10  C9    111.13  3.000
 F3G  H13   N13  C14   119.08  3.000
 F3G  H13   N13  C11   119.99  3.000
 F3G  C14   N13  C11   120.82  3.000
 F3G  H14   C14  C15   108.31  3.000
 F3G  H14   C14  C19   109.28  3.000
 F3G  C15   C14  C19   108.58  3.000
 F3G  H14   C14  N13   109.94  3.000
 F3G  C15   C14  N13   110.40  3.000
 F3G  C19   C14  N13   110.28  3.000
 F3G  C31   C19  O20   122.54  3.000
 F3G  O20   C19  C14   123.36  3.000
 F3G  C31   C19  C14   114.08  3.000
 F3G  H152  C15  H151  105.87  3.000
 F3G  H152  C15  C16   107.16  3.000
 F3G  H151  C15  C16   110.40  3.000
 F3G  H152  C15  C14   108.94  3.000
 F3G  H151  C15  C14   109.78  3.000
 F3G  C16   C15  C14   114.30  3.000
 F3G  O17   C16  O18   127.47  3.000
 F3G  O18   C16  C15   117.24  3.000
 F3G  O17   C16  C15   115.26  3.000
 F3G  F1    C31  H312  109.57  3.000
 F3G  F1    C31  H311  109.60  3.000
 F3G  H312  C31  H311  107.77  3.000
 F3G  F1    C31  C19   110.75  3.000
 F3G  H312  C31  C19   110.77  3.000
 F3G  H311  C31  C19   108.32  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
 F3G  CONST_01  C28  C27  C26  C25    0.00   0.0  0
 F3G  CONST_02  C28  C29  C30  C25    0.00   0.0  0
 F3G  CONST_03  C29  C30  C25  C26    0.00   0.0  0
 F3G  CONST_04  C29  C28  C27  C26    0.00   0.0  0
 F3G  CONST_05  C30  C25  C26  C27    0.00   0.0  0
 F3G  CONST_06  C30  C29  C28  C27    0.00   0.0  0
 F3G  CONST_07  C27  C26  C25  C24  180.00   0.0  0
 F3G  CONST_08  C29  C30  C25  C24  180.00   0.0  0
 F3G  CONST_09  H27  C27  C26  C25  180.00   0.0  0
 F3G  CONST_10  H29  C29  C30  C25  180.00   0.0  0
 F3G  CONST_11  H30  C30  C25  C26  180.00   0.0  0
 F3G  CONST_12  H28  C28  C27  C26  180.00   0.0  0
 F3G  CONST_13  H26  C26  C27  C28  180.00   0.0  0
 F3G  CONST_14  C9   N8   C6   C2   180.00   0.0  0
 F3G  CONST_15  C9   N8   C6   O7     0.00   0.0  0
 F3G  CONST_16  C14  N13  C11  C9   180.00   0.0  0
 F3G  CONST_17  C14  N13  C11  O12    0.00   0.0  0
 F3G  CONST_18  HN8  N8   C6   C2     0.00   0.0  0
 F3G  CONST_19  H13  N13  C11  C9     0.00   0.0  0
 F3G  Var_01    C26  C25  C24  O23   79.60  30.0  2
 F3G  Var_02    C25  C24  O23  C21  178.40  30.0  3
 F3G  Var_03    C2   N1   C21  O22   -5.22  30.0  2
 F3G  Var_04    N1   C21  O23  C24  179.32  30.0  1
 F3G  Var_05    F1   C31  C19  C14  170.26  30.0  3
 F3G  Var_06    O17  C16  C15  C14  160.36  30.0  3
 F3G  Var_07    H51  C5   C3   C2    60.68  30.0  3
 F3G  Var_08    H41  C4   C3   C2    65.39  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
 F3G  chir_01  C2   N1   C3   C6   negativ
 F3G  chir_02  C9   N8   C10  C11  negativ
 F3G  chir_03  C14  N13  C19  C15  positiv

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
 F3G  plan-1  C24  0.020
 F3G  plan-1  C25  0.020
 F3G  plan-1  C26  0.020
 F3G  plan-1  C27  0.020
 F3G  plan-1  C28  0.020
 F3G  plan-1  C29  0.020
 F3G  plan-1  C30  0.020
 F3G  plan-1  H26  0.020
 F3G  plan-1  H27  0.020
 F3G  plan-1  H28  0.020
 F3G  plan-1  H29  0.020
 F3G  plan-1  H30  0.020
 F3G  plan-2  C2   0.020
 F3G  plan-2  C6   0.020
 F3G  plan-2  O7   0.020
 F3G  plan-2  N8   0.020
 F3G  plan-2  C9   0.020
 F3G  plan-2  HN8  0.020
 F3G  plan-3  C9   0.020
 F3G  plan-3  C11  0.020
 F3G  plan-3  O12  0.020
 F3G  plan-3  N13  0.020
 F3G  plan-3  C14  0.020
 F3G  plan-3  H13  0.020
 F3G  plan-4  C14  0.020
 F3G  plan-4  C19  0.020
 F3G  plan-4  O20  0.020
 F3G  plan-4  C31  0.020
 F3G  plan-5  C15  0.020
 F3G  plan-5  C16  0.020
 F3G  plan-5  O18  0.020
 F3G  plan-5  O17  0.020
 F3G  plan-6  C21  0.020
 F3G  plan-6  O22  0.020
 F3G  plan-6  O23  0.020
 F3G  plan-6  N1   0.020

