# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:33:10 2016
#
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-benzoyl-D-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)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
DFF        DFF '4-benzoyl-D-phenylalanine' ligand 34 20 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_DFF
#
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
DFF         CZ     C   CR6    0    .      -1.2273    1.1101    0.2529
DFF         C7     C   C      0    .      -2.6803    1.2912    0.1047
DFF         C5     C   C1     0    .      -4.8086    0.0487    0.4601
DFF         CD1    C   CR16   0    .       1.0151    1.9770   -0.0561
DFF         CE1    C   CR16   0    .      -0.3628    2.1261   -0.1782
DFF         C2     C   C1     0    .      -3.8541   -2.1459   -0.9731
DFF         C1     C   C1     0    .      -5.1368   -2.1741   -0.4265
DFF         O1     O   O      0    .      -3.2103    2.4138    0.1185
DFF         C3     C   C1     0    .      -3.0417   -1.0262   -0.7973
DFF         C4     C   C      0    .      -3.5142    0.0756   -0.0751
DFF         N      N   NH2    0    .       3.5570   -0.1310   -1.6538
DFF         C6     C   C1     0    .      -5.6134   -1.0761    0.2901
DFF         CG     C   CR6    0    .       1.5607    0.8181    0.5123
DFF         CD2    C   CR16   0    .       0.6905   -0.1873    0.9635
DFF         CE2    C   CR16   0    .      -0.6855   -0.0464    0.8316
DFF         CB     C   CH2    0    .       3.0298    0.6517    0.6568
DFF         CA     C   CH1    0    .       3.5938   -0.4605   -0.2358
DFF         C      C   C      0    .       5.0130   -0.8435    0.3090
DFF         H1     H   H      0    .      -5.1810    0.9277    1.0091
DFF         H2     H   HCR6   0    .       1.6854    2.7713   -0.4165
DFF         H3     H   HCR6   0    .      -0.7889    3.0421   -0.6159
DFF         H5     H   H      0    .      -3.4780   -3.0085   -1.5424
DFF         H6     H   H      0    .      -5.7727   -3.0608   -0.5616
DFF         H8     H   H      0    .      -2.0261   -1.0044   -1.2257
DFF         H9     H   HNH2   0    .       4.0238    0.7491   -1.7892
DFF         H10    H   H      0    .      -6.6257   -1.0953    0.7185
DFF         H13    H   HCR6   0    .       1.1145   -1.0965    1.4177
DFF         H14    H   HCR6   0    .      -1.3550   -0.8432    1.1902
DFF         H15    H   HCH2   0    .       3.5543    1.6191    0.4402
DFF         H16    H   HCH2   0    .       3.2736    0.3642    1.7192
DFF         H17    H   HCH1   0    .       2.9490   -1.3784   -0.1029
DFF         OXT    O   OC    -1    .       5.1179   -1.0601    1.5476
DFF         O      O   O      0    .       5.9590   -0.9354   -0.5225
DFF         H4     H   HNH2   0    .       4.1159   -0.8201   -2.1316
#
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
DFF   O       C     deloc         1.263 0.020     1.263
DFF   C       CA    single        1.568 0.020     1.568
DFF   N       CA    single        1.456 0.020     1.456
DFF   CA      CB    single        1.534 0.020     1.534
DFF   CB      CG    single        1.485 0.020     1.485
DFF   CG      CD2   aromatic      1.404 0.020     1.404
DFF   CG      CD1   aromatic      1.401 0.020     1.401
DFF   CD2     CE2   aromatic      1.389 0.020     1.389
DFF   CD1     CE1   aromatic      1.391 0.020     1.391
DFF   CE2     CZ    aromatic      1.402 0.020     1.402
DFF   CE1     CZ    aromatic      1.402 0.020     1.402
DFF   CZ      C7    single        1.472 0.020     1.472
DFF   C7      O1    double        1.241 0.020     1.241
DFF   C7      C4    single        1.485 0.020     1.485
DFF   C3      C4    aromatic      1.400 0.020     1.400
DFF   C3      C2    aromatic      1.395 0.020     1.395
DFF   C4      C5    aromatic      1.401 0.020     1.401
DFF   C2      C1    aromatic      1.395 0.020     1.395
DFF   C5      C6    aromatic      1.393 0.020     1.393
DFF   C1      C6    aromatic      1.395 0.020     1.395
DFF   C5      H1    single        0.930 0.020     1.080
DFF   CD1     H2    single        0.930 0.020     1.080
DFF   CE1     H3    single        0.930 0.020     1.080
DFF   C2      H5    single        0.930 0.020     1.080
DFF   C1      H6    single        0.930 0.020     1.080
DFF   C3      H8    single        0.930 0.020     1.080
DFF   N       H9    single        0.890 0.020     1.040
DFF   C6      H10   single        0.930 0.020     1.080
DFF   CD2     H13   single        0.930 0.020     1.080
DFF   CE2     H14   single        0.930 0.020     1.080
DFF   CB      H15   single        0.970 0.020     1.090
DFF   CB      H16   single        0.970 0.020     1.090
DFF   CA      H17   single        0.970 0.020     1.090
DFF   C       OXT   deloc         1.262 0.020     1.262
DFF   N       H4    single        0.890 0.020     1.040
#
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
DFF   CE2     CZ      CE1         119.10 3.000
DFF   CE1     CZ      C7          119.25 3.000
DFF   CE2     CZ      C7          121.64 3.000
DFF   C4      C7      O1          120.12 3.000
DFF   C4      C7      CZ          117.76 3.000
DFF   O1      C7      CZ          122.12 3.000
DFF   H1      C5      C6          120.65 3.000
DFF   H1      C5      C4          119.18 3.000
DFF   C6      C5      C4          120.17 3.000
DFF   H2      CD1     CG          119.52 3.000
DFF   H2      CD1     CE1         119.82 3.000
DFF   CG      CD1     CE1         120.65 3.000
DFF   H3      CE1     CD1         120.49 3.000
DFF   H3      CE1     CZ          119.11 3.000
DFF   CD1     CE1     CZ          120.40 3.000
DFF   H5      C2      C3          119.72 3.000
DFF   H5      C2      C1          120.10 3.000
DFF   C3      C2      C1          120.17 3.000
DFF   H6      C1      C6          120.02 3.000
DFF   H6      C1      C2          120.00 3.000
DFF   C6      C1      C2          119.98 3.000
DFF   H8      C3      C4          119.73 3.000
DFF   H8      C3      C2          120.24 3.000
DFF   C4      C3      C2          120.03 3.000
DFF   C3      C4      C5          119.60 3.000
DFF   C5      C4      C7          119.23 3.000
DFF   C3      C4      C7          121.15 3.000
DFF   H4      N       H9          106.10 3.000
DFF   H4      N       CA          107.04 3.000
DFF   H9      N       CA          108.52 3.000
DFF   H10     C6      C1          120.07 3.000
DFF   H10     C6      C5          119.89 3.000
DFF   C1      C6      C5          120.04 3.000
DFF   CB      CG      CD2         120.10 3.000
DFF   CD2     CG      CD1         118.76 3.000
DFF   CB      CG      CD1         121.14 3.000
DFF   H13     CD2     CE2         120.28 3.000
DFF   H13     CD2     CG          119.01 3.000
DFF   CE2     CD2     CG          120.71 3.000
DFF   H14     CE2     CD2         119.87 3.000
DFF   H14     CE2     CZ          119.77 3.000
DFF   CD2     CE2     CZ          120.36 3.000
DFF   H16     CB      H15         107.51 3.000
DFF   H16     CB      CA          106.50 3.000
DFF   H15     CB      CA          109.94 3.000
DFF   H16     CB      CG          109.52 3.000
DFF   H15     CB      CG          110.31 3.000
DFF   CA      CB      CG          112.85 3.000
DFF   H17     CA      C           106.10 3.000
DFF   H17     CA      CB          108.11 3.000
DFF   C       CA      CB          107.93 3.000
DFF   H17     CA      N           106.50 3.000
DFF   CB      CA      N           113.17 3.000
DFF   C       CA      N           114.61 3.000
DFF   OXT     C       CA          117.28 3.000
DFF   OXT     C       O           124.86 3.000
DFF   CA      C       O           117.85 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
DFF CONST_01       CG      CD2     CE2     CZ           -0.47   0.0 0
DFF CONST_02       CG      CD1     CE1     CZ           -0.73   0.0 0
DFF CONST_03       C2      C3      C4      C5           -0.44   0.0 0
DFF CONST_04       C2      C1      C6      C5           -0.00   0.0 0
DFF CONST_05       CE2     CD2     CG      CD1           0.95   0.0 0
DFF CONST_06       CE2     CZ      CE1     CD1           1.21   0.0 0
DFF CONST_07       CD2     CG      CD1     CE1          -0.35   0.0 0
DFF CONST_08       CD2     CE2     CZ      CE1          -0.61   0.0 0
DFF CONST_09       C4      C3      C2      C1           -0.24   0.0 0
DFF CONST_10       C4      C5      C6      C1           -0.68   0.0 0
DFF CONST_11       C6      C5      C4      C3            0.89   0.0 0
DFF CONST_12       C6      C1      C2      C3            0.46   0.0 0
DFF CONST_13       CD2     CE2     CZ      C7         -179.73   0.0 0
DFF CONST_14       CD1     CE1     CZ      C7         -179.65   0.0 0
DFF CONST_15       C2      C3      C4      C7         -178.79   0.0 0
DFF CONST_16       C6      C5      C4      C7          179.28   0.0 0
DFF CONST_17       CB      CG      CD1     CE1        -179.56   0.0 0
DFF CONST_18       CB      CG      CD2     CE2        -179.84   0.0 0
DFF CONST_19       H13     CD2     CE2     CZ         -179.97   0.0 0
DFF CONST_20       H2      CD1     CE1     CZ          178.73   0.0 0
DFF CONST_21       H8      C3      C4      C5          179.56   0.0 0
DFF CONST_22       H6      C1      C6      C5         -179.91   0.0 0
DFF CONST_23       H14     CE2     CZ      CE1         178.92   0.0 0
DFF CONST_24       H10     C6      C1      C2          179.77   0.0 0
DFF CONST_25       H1      C5      C6      C1          178.94   0.0 0
DFF CONST_26       H5      C2      C3      C4          179.94   0.0 0
DFF CONST_27       H3      CE1     CD1     CG          179.38   0.0 0
DFF Var_01         C3      C4      C7      CZ          -35.15  30.0 2
DFF Var_02         C4      C7      CZ      CE1         150.91  30.0 2
DFF Var_03         CA      CB      CG      CD1        -112.83  30.0 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
DFF chir_01   CA      C       N       CB    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
DFF plan-1     C7 0.020
DFF plan-1     C5 0.020
DFF plan-1     C2 0.020
DFF plan-1     C1 0.020
DFF plan-1     C3 0.020
DFF plan-1     C4 0.020
DFF plan-1     C6 0.020
DFF plan-1     H1 0.020
DFF plan-1     H5 0.020
DFF plan-1     H6 0.020
DFF plan-1     H8 0.020
DFF plan-1    H10 0.020
DFF plan-2     CZ 0.020
DFF plan-2     C7 0.020
DFF plan-2    CD1 0.020
DFF plan-2    CE1 0.020
DFF plan-2     CG 0.020
DFF plan-2    CD2 0.020
DFF plan-2    CE2 0.020
DFF plan-2     CB 0.020
DFF plan-2     H2 0.020
DFF plan-2     H3 0.020
DFF plan-2    H13 0.020
DFF plan-2    H14 0.020
DFF plan-3     CZ 0.020
DFF plan-3     C7 0.020
DFF plan-3     O1 0.020
DFF plan-3     C4 0.020
DFF plan-4     CA 0.020
DFF plan-4      C 0.020
DFF plan-4    OXT 0.020
DFF plan-4      O 0.020
