# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:23:13 2012
#
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-fluoro-L-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(F)cc1)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
PFF        PFF '4-fluoro-L-phenylalanine ' L-peptide 23 13 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_PFF
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PFF         N      N   NH2   .         -0.3088   -1.2972    0.3644
PFF         CA     C   CH1   .          1.0927   -1.4466    0.6784
PFF         C      C   C     .          1.5266   -2.9098    0.7298
PFF         O      O   O     .          1.1014   -3.8106    1.4581
PFF         OXT    O   OH1   .          2.5087   -3.2327   -0.1508
PFF         CB     C   CH2   .          1.4559   -0.7933    2.0288
PFF         CG     C   CR6   .          2.8751   -1.0320    2.4046
PFF         CD1    C   CR16  .          3.1911   -1.8228    3.5162
PFF         CD2    C   CR16  .          3.9101   -0.4652    1.6489
PFF         CE1    C   CR16  .          4.5159   -2.0504    3.8742
PFF         CE2    C   CR16  .          5.2406   -0.6800    1.9894
PFF         CZ     C   CR6   .          5.5479   -1.4772    3.1086
PFF         F      F   F     .          6.8407   -1.6925    3.4488
PFF        H       H   HNH2  .         -0.5022   -1.6019   -0.5682
PFF        H2      H   HNH2  .         -0.8845   -1.7968    1.0131
PFF        HA      H   HCH1  .          1.6839   -0.9401   -0.1434
PFF        HXT     H   HOH1  .          2.7350   -4.1741   -0.0646
PFF        HB2     H   HCH2  .          1.2848    0.3159    1.9505
PFF        HB3     H   HCH2  .          0.7667   -1.1881    2.8227
PFF        HD1     H   HCR6  .          2.3841   -2.2727    4.1169
PFF        HD2     H   HCR6  .          3.6678    0.1578    0.7741
PFF        HE1     H   HCR6  .          4.7646   -2.6713    4.7462
PFF        HE2     H   HCR6  .          6.0532   -0.2363    1.3973
#
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
PFF   N       CA    single        1.444 0.020
PFF   N      H      single        1.000 0.020
PFF   N      H2     single        1.001 0.020
PFF   CA      C     single        1.527 0.020
PFF   CA      CB    single        1.543 0.020
PFF   CA     HA     single        1.132 0.020
PFF   C       O     double        1.234 0.020
PFF   C       OXT   single        1.358 0.020
PFF   OXT    HXT    single        0.972 0.020
PFF   CB      CG    single        1.487 0.020
PFF   CB     HB2    single        1.125 0.020
PFF   CB     HB3    single        1.123 0.020
PFF   CG      CD1   aromatic      1.400 0.020
PFF   CG      CD2   aromatic      1.401 0.020
PFF   CD1     CE1   aromatic      1.391 0.020
PFF   CD1    HD1    single        1.102 0.020
PFF   CD2     CE2   aromatic      1.390 0.020
PFF   CD2    HD2    single        1.101 0.020
PFF   CE1     CZ    aromatic      1.407 0.020
PFF   CE1    HE1    single        1.099 0.020
PFF   CE2     CZ    aromatic      1.408 0.020
PFF   CE2    HE2    single        1.099 0.020
PFF   CZ      F     single        1.354 0.020
#
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
PFF  H2       N      H            109.94 3.000
PFF  H2       N       CA          111.45 3.000
PFF  H        N       CA          111.04 3.000
PFF  HA       CA      CB          108.84 3.000
PFF  HA       CA      C           107.75 3.000
PFF   CB      CA      C           108.02 3.000
PFF  HA       CA      N           107.61 3.000
PFF   CB      CA      N           112.01 3.000
PFF   C       CA      N           112.47 3.000
PFF   OXT     C       O           117.28 3.000
PFF   OXT     C       CA          114.30 3.000
PFF   O       C       CA          128.42 3.000
PFF  HXT      OXT     C           109.95 3.000
PFF  HB3      CB     HB2          107.60 3.000
PFF  HB3      CB      CG          110.52 3.000
PFF  HB2      CB      CG          108.72 3.000
PFF  HB3      CB      CA          108.98 3.000
PFF  HB2      CB      CA          108.70 3.000
PFF   CG      CB      CA          112.19 3.000
PFF   CD2     CG      CD1         119.33 3.000
PFF   CD2     CG      CB          120.24 3.000
PFF   CD1     CG      CB          120.43 3.000
PFF  HD1      CD1     CE1         119.36 3.000
PFF  HD1      CD1     CG          119.87 3.000
PFF   CE1     CD1     CG          120.77 3.000
PFF  HD2      CD2     CE2         119.52 3.000
PFF  HD2      CD2     CG          119.66 3.000
PFF   CE2     CD2     CG          120.82 3.000
PFF  HE1      CE1     CZ          119.73 3.000
PFF  HE1      CE1     CD1         120.81 3.000
PFF   CZ      CE1     CD1         119.46 3.000
PFF  HE2      CE2     CZ          119.70 3.000
PFF  HE2      CE2     CD2         120.89 3.000
PFF   CZ      CE2     CD2         119.41 3.000
PFF   F       CZ      CE2         119.88 3.000
PFF   F       CZ      CE1         119.92 3.000
PFF   CE2     CZ      CE1         120.20 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
PFF CONST_01       CZ      CE1     CD1     CG            0.04   0.0 0
PFF CONST_02       CZ      CE2     CD2     CG           -0.03   0.0 0
PFF CONST_03       CE2     CD2     CG      CD1           0.05   0.0 0
PFF CONST_04       CE2     CZ      CE1     CD1          -0.01   0.0 0
PFF CONST_05       CE1     CD1     CG      CD2          -0.06   0.0 0
PFF CONST_06       CE1     CZ      CE2     CD2           0.00   0.0 0
PFF CONST_07       CE1     CD1     CG      CB         -179.98   0.0 0
PFF CONST_08       CE2     CD2     CG      CB          179.98   0.0 0
PFF CONST_09       F       CZ      CE1     CD1         179.99   0.0 0
PFF CONST_10       F       CZ      CE2     CD2        -180.00   0.0 0
PFF CONST_11      HE1      CE1     CD1     CG         -179.97   0.0 0
PFF CONST_12      HE2      CE2     CD2     CG          179.98   0.0 0
PFF CONST_13      HD2      CD2     CG      CD1        -179.97   0.0 0
PFF CONST_14      HD1      CD1     CG      CD2         179.99   0.0 0
PFF CONST_15       HXT     OXT     C       CA          180.00   0.0 0
PFF Var_01         CD1     CG      CB      CA         -113.42  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
PFF chir_01   CA      N       C       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
PFF plan-1     CB 0.020
PFF plan-1     CG 0.020
PFF plan-1    CD1 0.020
PFF plan-1    CD2 0.020
PFF plan-1    CE1 0.020
PFF plan-1    CE2 0.020
PFF plan-1     CZ 0.020
PFF plan-1      F 0.020
PFF plan-1    HD1 0.020
PFF plan-1    HD2 0.020
PFF plan-1    HE1 0.020
PFF plan-1    HE2 0.020
PFF plan-2     CA 0.020
PFF plan-2      C 0.020
PFF plan-2      O 0.020
PFF plan-2    OXT 0.020
PFF plan-2    HXT 0.020
