# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:40:31 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N~2~-acetyl-N-[(1S)-1-benzyl-2-oxoethyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C=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
 FAF  FAF  N~2~-acetyl-N-[(1S)-1-benzyl-2-oxoethyl]-L-leucinamide  ligand  46  22  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FAF
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
 FAF  CX    C  C     0   0.528   1.0479   1.8953   2.6504
 FAF  OX    O  O     0  -0.500  -0.1330   2.2151   2.6409
 FAF  CAX   C  CH3   0  -0.776   2.0961   2.7003   3.3745
 FAF  NL    N  NH1   0  -0.620   1.5001   0.8130   1.9953
 FAF  CAL   C  CH1   0  -0.215   0.6396  -0.0212   1.1941
 FAF  CBL   C  CH2   0  -0.451  -0.2893  -0.9042   2.0360
 FAF  CGL   C  CH1   0  -0.230   0.4314  -1.7216   3.1088
 FAF  CDL   C  CH3   0  -0.650  -0.5921  -2.4997   3.9307
 FAF  CDM   C  CH3   0  -0.667   1.4644  -2.6720   2.5100
 FAF  C     C  C     0   0.596  -0.0261   0.8248   0.1008
 FAF  O     O  O     0  -0.484   0.5794   1.7407  -0.4268
 FAF  N     N  NH1   0  -0.644  -1.2510   0.4303  -0.2920
 FAF  CA    C  CH1   0  -0.193  -1.8890   0.9190  -1.4786
 FAF  CB    C  CH2   0  -0.533  -1.8350  -0.1174  -2.6244
 FAF  CG    C  CR6   0   0.145  -0.4170  -0.5085  -2.9239
 FAF  CD1   C  CR16  0  -0.310   0.1607  -1.6101  -2.2980
 FAF  CD2   C  CR16  0  -0.293   0.3658   0.2571  -3.7841
 FAF  CE1   C  CR16  0  -0.240   1.4927  -1.9360  -2.5178
 FAF  CE2   C  CR16  0  -0.240   1.6953  -0.0680  -4.0118
 FAF  CZ    C  CR16  0  -0.271   2.2647  -1.1640  -3.3754
 FAF  CW    C  C1    0   0.182  -3.3209   1.3110  -1.2299
 FAF  OW    O  O     0  -0.362  -3.8854   1.2088  -0.1725
 FAF  HAX1  H  HCH3  0   0.263   1.7048   3.0401   4.3314
 FAF  HAX2  H  HCH3  0   0.251   3.0185   2.1490   3.5469
 FAF  HAX3  H  HCH3  0   0.270   2.3386   3.5863   2.7855
 FAF  HL    H  HNH1  0   0.404   2.4850   0.6097   2.0061
 FAF  HAL   H  HCH1  0   0.291   1.3091  -0.6804   0.6322
 FAF  HBL1  H  HCH2  0   0.224  -0.8000  -1.6138   1.3751
 FAF  HBL2  H  HCH2  0   0.251  -1.0620  -0.2889   2.5031
 FAF  HGL   H  HCH1  0   0.226   0.9480  -1.0296   3.7816
 FAF  HDL1  H  HCH3  0   0.228  -0.1066  -3.0876   4.7114
 FAF  HDL2  H  HCH3  0   0.226  -1.3071  -1.8314   4.4133
 FAF  HDL3  H  HCH3  0   0.214  -1.1564  -3.1901   3.2993
 FAF  HDM1  H  HCH3  0   0.217   0.9901  -3.3820   1.8270
 FAF  HDM2  H  HCH3  0   0.227   2.2443  -2.1495   1.9536
 FAF  HDM3  H  HCH3  0   0.234   1.9619  -3.2469   3.2922
 FAF  HN    H  HNH1  0   0.407  -1.7209  -0.3038   0.2113
 FAF  HA    H  HCH1  0   0.301  -1.3675   1.8218  -1.8099
 FAF  HB1   H  HCH2  0   0.268  -2.4168  -0.9964  -2.3353
 FAF  HB2   H  HCH2  0   0.269  -2.3123   0.3081  -3.5098
 FAF  HD1   H  HCR6  0   0.247  -0.4391  -2.2228  -1.6349
 FAF  HD2   H  HCR6  0   0.246  -0.0675   1.1179  -4.2812
 FAF  HE1   H  HCR6  0   0.253   1.9248  -2.7962  -2.0224
 FAF  HE2   H  HCR6  0   0.253   2.2887   0.5336  -4.6883
 FAF  HZ    H  HCR6  0   0.254   3.3025  -1.4163  -3.5508
 FAF  HW    H  H     0   0.207  -3.8374   1.6997  -2.1250

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
 FAF  CX   OX    double    1.223  0.020  1.223
 FAF  CX   CAX   single    1.507  0.020  1.507
 FAF  CX   NL    single    1.344  0.020  1.344
 FAF  CAX  HAX1  single    0.970  0.020  1.090
 FAF  CAX  HAX2  single    0.970  0.020  1.090
 FAF  CAX  HAX3  single    0.970  0.020  1.090
 FAF  NL   CAL   single    1.442  0.020  1.442
 FAF  NL   HL    single    0.860  0.020  1.020
 FAF  CAL  CBL   single    1.533  0.020  1.533
 FAF  CAL  C     single    1.534  0.020  1.534
 FAF  CAL  HAL   single    0.970  0.020  1.090
 FAF  CBL  CGL   single    1.529  0.020  1.529
 FAF  CBL  HBL1  single    0.970  0.020  1.090
 FAF  CBL  HBL2  single    0.970  0.020  1.090
 FAF  CGL  CDL   single    1.526  0.020  1.526
 FAF  CGL  CDM   single    1.526  0.020  1.526
 FAF  CGL  HGL   single    0.970  0.020  1.090
 FAF  CDL  HDL1  single    0.970  0.020  1.090
 FAF  CDL  HDL2  single    0.970  0.020  1.090
 FAF  CDL  HDL3  single    0.970  0.020  1.090
 FAF  CDM  HDM1  single    0.970  0.020  1.090
 FAF  CDM  HDM2  single    0.970  0.020  1.090
 FAF  CDM  HDM3  single    0.970  0.020  1.090
 FAF  C    O     double    1.218  0.020  1.218
 FAF  C    N     single    1.345  0.020  1.345
 FAF  N    CA    single    1.433  0.020  1.433
 FAF  N    HN    single    0.860  0.020  1.020
 FAF  CA   CB    single    1.546  0.020  1.546
 FAF  CA   CW    single    1.505  0.020  1.505
 FAF  CA   HA    single    0.970  0.020  1.090
 FAF  CB   CG    single    1.501  0.020  1.501
 FAF  CB   HB1   single    0.970  0.020  1.090
 FAF  CB   HB2   single    0.970  0.020  1.090
 FAF  CG   CD1   aromatic  1.393  0.020  1.393
 FAF  CG   CD2   aromatic  1.392  0.020  1.392
 FAF  CD1  CE1   aromatic  1.389  0.020  1.389
 FAF  CD1  HD1   single    0.930  0.020  1.080
 FAF  CD2  CE2   aromatic  1.388  0.020  1.388
 FAF  CD2  HD2   single    0.930  0.020  1.080
 FAF  CE1  CZ    aromatic  1.388  0.020  1.388
 FAF  CE1  HE1   single    0.930  0.020  1.080
 FAF  CE2  CZ    aromatic  1.389  0.020  1.389
 FAF  CE2  HE2   single    0.930  0.020  1.080
 FAF  CZ   HZ    single    0.930  0.020  1.080
 FAF  CW   OW    double    1.203  0.020  1.203
 FAF  CW   HW    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
 FAF  NL    CX   CAX   115.50  3.000
 FAF  NL    CX   OX    122.12  3.000
 FAF  CAX   CX   OX    122.37  3.000
 FAF  HAX3  CAX  HAX2  107.97  3.000
 FAF  HAX3  CAX  HAX1  107.52  3.000
 FAF  HAX2  CAX  HAX1  108.88  3.000
 FAF  HAX3  CAX  CX    109.20  3.000
 FAF  HAX2  CAX  CX    113.27  3.000
 FAF  HAX1  CAX  CX    109.83  3.000
 FAF  HL    NL   CAL   118.26  3.000
 FAF  HL    NL   CX    119.16  3.000
 FAF  CAL   NL   CX    122.42  3.000
 FAF  HAL   CAL  C     103.39  3.000
 FAF  HAL   CAL  CBL   107.79  3.000
 FAF  C     CAL  CBL   116.48  3.000
 FAF  HAL   CAL  NL    105.58  3.000
 FAF  C     CAL  NL    109.63  3.000
 FAF  CBL   CAL  NL    112.93  3.000
 FAF  HBL2  CBL  HBL1  107.02  3.000
 FAF  HBL2  CBL  CGL   109.54  3.000
 FAF  HBL1  CBL  CGL   107.25  3.000
 FAF  HBL2  CBL  CAL   109.81  3.000
 FAF  HBL1  CBL  CAL   108.91  3.000
 FAF  CGL   CBL  CAL   114.05  3.000
 FAF  HGL   CGL  CDM   108.38  3.000
 FAF  HGL   CGL  CDL   107.93  3.000
 FAF  CDM   CGL  CDL   110.35  3.000
 FAF  HGL   CGL  CBL   108.40  3.000
 FAF  CDM   CGL  CBL   112.12  3.000
 FAF  CDL   CGL  CBL   109.53  3.000
 FAF  HDL3  CDL  HDL2  107.71  3.000
 FAF  HDL3  CDL  HDL1  107.63  3.000
 FAF  HDL2  CDL  HDL1  107.76  3.000
 FAF  HDL3  CDL  CGL   110.94  3.000
 FAF  HDL2  CDL  CGL   111.43  3.000
 FAF  HDL1  CDL  CGL   111.20  3.000
 FAF  HDM3  CDM  HDM2  106.97  3.000
 FAF  HDM3  CDM  HDM1  107.67  3.000
 FAF  HDM2  CDM  HDM1  107.61  3.000
 FAF  HDM3  CDM  CGL   110.83  3.000
 FAF  HDM2  CDM  CGL   112.68  3.000
 FAF  HDM1  CDM  CGL   110.85  3.000
 FAF  N     C    O     123.13  3.000
 FAF  N     C    CAL   116.19  3.000
 FAF  O     C    CAL   120.50  3.000
 FAF  HN    N    CA    117.06  3.000
 FAF  HN    N    C     119.53  3.000
 FAF  CA    N    C     123.16  3.000
 FAF  HA    CA   CW    106.77  3.000
 FAF  HA    CA   CB    108.19  3.000
 FAF  CW    CA   CB    109.28  3.000
 FAF  HA    CA   N     108.66  3.000
 FAF  CW    CA   N     112.05  3.000
 FAF  CB    CA   N     111.69  3.000
 FAF  HB2   CB   HB1   107.17  3.000
 FAF  HB2   CB   CG    110.64  3.000
 FAF  HB1   CB   CG    110.24  3.000
 FAF  HB2   CB   CA    108.93  3.000
 FAF  HB1   CB   CA    108.94  3.000
 FAF  CG    CB   CA    110.82  3.000
 FAF  CD2   CG   CD1   118.65  3.000
 FAF  CD2   CG   CB    120.74  3.000
 FAF  CD1   CG   CB    120.55  3.000
 FAF  HD1   CD1  CE1   119.66  3.000
 FAF  HD1   CD1  CG    119.51  3.000
 FAF  CE1   CD1  CG    120.82  3.000
 FAF  HD2   CD2  CE2   119.58  3.000
 FAF  HD2   CD2  CG    119.67  3.000
 FAF  CE2   CD2  CG    120.75  3.000
 FAF  HE1   CE1  CZ    120.17  3.000
 FAF  HE1   CE1  CD1   119.79  3.000
 FAF  CZ    CE1  CD1   120.04  3.000
 FAF  HE2   CE2  CZ    120.00  3.000
 FAF  HE2   CE2  CD2   119.84  3.000
 FAF  CZ    CE2  CD2   120.16  3.000
 FAF  HZ    CZ   CE2   120.17  3.000
 FAF  HZ    CZ   CE1   120.24  3.000
 FAF  CE2   CZ   CE1   119.59  3.000
 FAF  HW    CW   OW    121.53  3.000
 FAF  HW    CW   CA    113.75  3.000
 FAF  OW    CW   CA    124.71  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
 FAF  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 FAF  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 FAF  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 FAF  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 FAF  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 FAF  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 FAF  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 FAF  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 FAF  CONST_09  HE1   CE1  CD1  CG    180.00   0.0  0
 FAF  CONST_10  HE2   CE2  CD2  CG    180.00   0.0  0
 FAF  CONST_11  HD2   CD2  CG   CD1   180.00   0.0  0
 FAF  CONST_12  HZ    CZ   CE1  CD1   180.00   0.0  0
 FAF  CONST_13  HD1   CD1  CG   CD2   180.00   0.0  0
 FAF  CONST_14  CAL   NL   CX   OX      0.00   0.0  0
 FAF  CONST_15  CAL   NL   CX   CAX   180.00   0.0  0
 FAF  CONST_16  CA    N    C    CAL   180.00   0.0  0
 FAF  CONST_17  CA    N    C    O       0.00   0.0  0
 FAF  CONST_18  HL    NL   CX   OX    180.00   0.0  0
 FAF  CONST_19  HN    N    C    CAL     0.00   0.0  0
 FAF  Var_01    CD1   CG   CB   CA     92.21  30.0  2
 FAF  Var_02    CDL   CGL  CBL  CAL   176.94  30.0  3
 FAF  Var_03    HAX1  CAX  CX   OX     40.58  30.0  3
 FAF  Var_04    HDL1  CDL  CGL  CBL  -179.53  30.0  3
 FAF  Var_05    HDM1  CDM  CGL  CBL   -60.25  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
 FAF  chir_01  CAL  NL  CBL  C   negativ
 FAF  chir_02  CA   N   CB   CW  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
 FAF  plan-1  CB   0.020
 FAF  plan-1  CG   0.020
 FAF  plan-1  CD1  0.020
 FAF  plan-1  CD2  0.020
 FAF  plan-1  CE1  0.020
 FAF  plan-1  CE2  0.020
 FAF  plan-1  CZ   0.020
 FAF  plan-1  HD1  0.020
 FAF  plan-1  HD2  0.020
 FAF  plan-1  HE1  0.020
 FAF  plan-1  HE2  0.020
 FAF  plan-1  HZ   0.020
 FAF  plan-2  CX   0.020
 FAF  plan-2  OX   0.020
 FAF  plan-2  CAX  0.020
 FAF  plan-2  NL   0.020
 FAF  plan-2  CAL  0.020
 FAF  plan-2  HL   0.020
 FAF  plan-3  CAL  0.020
 FAF  plan-3  C    0.020
 FAF  plan-3  O    0.020
 FAF  plan-3  N    0.020
 FAF  plan-3  CA   0.020
 FAF  plan-3  HN   0.020
 FAF  plan-4  CA   0.020
 FAF  plan-4  CW   0.020
 FAF  plan-4  OW   0.020
 FAF  plan-4  HW   0.020

