# 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 15:01:11 2012
#
#   Inital geometry file: a 86 line input string
#   Ligand name: (2S)-2-amino-3-biphenyl-4-ylpropanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(cc1)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
BIF        BIF '(2S)-2-amino-3-biphenyl-4-ylpropanoic acid (non-preferred name)' L-peptide 33 18 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_BIF
#
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
BIF         N      N   NH2   .         -0.7136   -2.0410    1.6941
BIF         CA     C   CH1   .          0.6846   -2.1881    2.0234
BIF         C      C   C     .          0.9024   -2.5625    3.4877
BIF         OXT    O   OH1   .          1.5640   -3.7339    3.6734
BIF         CB     C   CH2   .          1.4854   -0.9018    1.7350
BIF         CG     C   CR6   .          2.8962   -1.0028    2.1949
BIF         CD2    C   CR16  .          3.3636   -0.1943    3.2370
BIF         CE2    C   CR16  .          4.6854   -0.2895    3.6663
BIF         CZ     C   CR6   .          5.5666   -1.1970    3.0609
BIF         CE1    C   CR16  .          5.0955   -2.0056    2.0153
BIF         CD1    C   CR16  .          3.7751   -1.9086    1.5883
BIF         C8     C   CR16  .          9.0811   -0.2499    4.0215
BIF         C9     C   CR16  .          9.6160   -1.4906    4.3688
BIF         C10    C   CR16  .          8.8225   -2.6350    4.2871
BIF         C11    C   CR16  .          7.4998   -2.5415    3.8600
BIF         C12    C   CR6   .          6.9547   -1.2977    3.5100
BIF         C13    C   CR16  .          7.7588   -0.1518    3.5941
BIF         O      O   O     .          0.5571   -1.9426    4.4973
BIF        H       H   HNH2  .         -1.2078   -2.8986    1.8368
BIF        H2      H   HNH2  .         -1.1397   -1.3093    2.2279
BIF        HA      H   HCH1  .          1.1004   -3.0269    1.3871
BIF        HXT     H   HOH1  .          1.6671   -3.9091    4.6239
BIF        HB2     H   HCH2  .          1.4805   -0.7154    0.6256
BIF        HB3     H   HCH2  .          0.9718   -0.0332    2.2280
BIF        HD2     H   HCR6  .          2.6835    0.5224    3.7228
BIF        HE2     H   HCR6  .          5.0407    0.3517    4.4877
BIF        HE1     H   HCR6  .          5.7764   -2.7221    1.5304
BIF        HD1     H   HCR6  .          3.4173   -2.5489    0.7673
BIF        H8      H   HCR6  .          9.7037    0.6547    4.0846
BIF        H9      H   HCR6  .         10.6603   -1.5662    4.7060
BIF        H10     H   HCR6  .          9.2409   -3.6150    4.5601
BIF        H11     H   HCR6  .          6.8777   -3.4466    3.7974
BIF        H13     H   HCR6  .          7.3414    0.8287    3.3214
#
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
BIF   N       CA    single        1.444 0.020
BIF   N      H      single        1.000 0.020
BIF   N      H2     single        1.001 0.020
BIF   CA      C     single        1.527 0.020
BIF   CA      CB    single        1.542 0.020
BIF   CA     HA     single        1.132 0.020
BIF   C       OXT   single        1.358 0.020
BIF   C       O     double        1.234 0.020
BIF   OXT    HXT    single        0.972 0.020
BIF   CB      CG    single        1.487 0.020
BIF   CB     HB2    single        1.125 0.020
BIF   CB     HB3    single        1.123 0.020
BIF   CG      CD2   aromatic      1.399 0.020
BIF   CG      CD1   aromatic      1.400 0.020
BIF   CD2     CE2   aromatic      1.393 0.020
BIF   CD2    HD2    single        1.101 0.020
BIF   CE2     CZ    aromatic      1.402 0.020
BIF   CE2    HE2    single        1.101 0.020
BIF   CZ      CE1   aromatic      1.403 0.020
BIF   CZ      C12   single        1.462 0.020
BIF   CE1     CD1   aromatic      1.391 0.020
BIF   CE1    HE1    single        1.101 0.020
BIF   CD1    HD1    single        1.101 0.020
BIF   C8      C9    aromatic      1.395 0.020
BIF   C8      C13   aromatic      1.393 0.020
BIF   C8     H8     single        1.100 0.020
BIF   C9      C10   aromatic      1.395 0.020
BIF   C9     H9     single        1.100 0.020
BIF   C10     C11   aromatic      1.393 0.020
BIF   C10    H10    single        1.100 0.020
BIF   C11     C12   aromatic      1.402 0.020
BIF   C11    H11    single        1.100 0.020
BIF   C12     C13   aromatic      1.402 0.020
BIF   C13    H13    single        1.100 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
BIF  H2       N      H            109.90 3.000
BIF  H2       N       CA          111.41 3.000
BIF  H        N       CA          111.01 3.000
BIF  HA       CA      CB          108.80 3.000
BIF  HA       CA      C           107.75 3.000
BIF   CB      CA      C           108.04 3.000
BIF  HA       CA      N           107.63 3.000
BIF   CB      CA      N           112.03 3.000
BIF   C       CA      N           112.44 3.000
BIF   O       C       OXT         117.25 3.000
BIF   O       C       CA          128.42 3.000
BIF   OXT     C       CA          114.34 3.000
BIF  HXT      OXT     C           109.93 3.000
BIF  HB3      CB     HB2          107.62 3.000
BIF  HB3      CB      CG          110.53 3.000
BIF  HB2      CB      CG          108.68 3.000
BIF  HB3      CB      CA          109.00 3.000
BIF  HB2      CB      CA          108.68 3.000
BIF   CG      CB      CA          112.21 3.000
BIF   CD1     CG      CD2         119.12 3.000
BIF   CD1     CG      CB          120.36 3.000
BIF   CD2     CG      CB          120.52 3.000
BIF  HD2      CD2     CE2         119.64 3.000
BIF  HD2      CD2     CG          119.90 3.000
BIF   CE2     CD2     CG          120.46 3.000
BIF  HE2      CE2     CZ          119.75 3.000
BIF  HE2      CE2     CD2         119.75 3.000
BIF   CZ      CE2     CD2         120.49 3.000
BIF   C12     CZ      CE1         120.52 3.000
BIF   C12     CZ      CE2         120.56 3.000
BIF   CE1     CZ      CE2         118.92 3.000
BIF  HE1      CE1     CD1         119.82 3.000
BIF  HE1      CE1     CZ          119.71 3.000
BIF   CD1     CE1     CZ          120.48 3.000
BIF  HD1      CD1     CE1         119.79 3.000
BIF  HD1      CD1     CG          119.69 3.000
BIF   CE1     CD1     CG          120.52 3.000
BIF  H8       C8      C13         119.80 3.000
BIF  H8       C8      C9          120.00 3.000
BIF   C13     C8      C9          120.19 3.000
BIF  H9       C9      C10         120.10 3.000
BIF  H9       C9      C8          120.10 3.000
BIF   C10     C9      C8          119.80 3.000
BIF  H10      C10     C11         119.80 3.000
BIF  H10      C10     C9          120.00 3.000
BIF   C11     C10     C9          120.20 3.000
BIF  H11      C11     C12         119.72 3.000
BIF  H11      C11     C10         119.95 3.000
BIF   C12     C11     C10         120.33 3.000
BIF   C13     C12     C11         119.14 3.000
BIF   C13     C12     CZ          120.42 3.000
BIF   C11     C12     CZ          120.44 3.000
BIF  H13      C13     C12         119.73 3.000
BIF  H13      C13     C8          119.93 3.000
BIF   C12     C13     C8          120.34 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
BIF CONST_01       CZ      CE2     CD2     CG           -0.02   0.0 0
BIF CONST_02       CZ      CE1     CD1     CG            0.01   0.0 0
BIF CONST_03       CE1     CD1     CG      CD2           0.05   0.0 0
BIF CONST_04       CE1     CZ      CE2     CD2           0.08   0.0 0
BIF CONST_05       CD1     CG      CD2     CE2          -0.04   0.0 0
BIF CONST_06       CD1     CE1     CZ      CE2          -0.07   0.0 0
BIF CONST_07       C11     C10     C9      C8            0.01   0.0 0
BIF CONST_08       C11     C12     C13     C8           -0.07   0.0 0
BIF CONST_09       C12     C13     C8      C9            0.03   0.0 0
BIF CONST_10       C12     C11     C10     C9           -0.05   0.0 0
BIF CONST_11       C13     C8      C9      C10          -0.00   0.0 0
BIF CONST_12       C13     C12     C11     C10           0.08   0.0 0
BIF CONST_13       C12     CZ      CE2     CD2         179.97   0.0 0
BIF CONST_14       C10     C11     C12     CZ          179.98   0.0 0
BIF CONST_15       C8      C13     C12     CZ         -179.97   0.0 0
BIF CONST_16       C12     CZ      CE1     CD1        -179.96   0.0 0
BIF CONST_17       CE2     CD2     CG      CB         -179.97   0.0 0
BIF CONST_18       CE1     CD1     CG      CB          179.97   0.0 0
BIF CONST_19      HE2      CE2     CD2     CG         -179.95   0.0 0
BIF CONST_20      HE1      CE1     CD1     CG          179.97   0.0 0
BIF CONST_21      HD1      CD1     CG      CD2        -179.97   0.0 0
BIF CONST_22      HD2      CD2     CE2     CZ          179.95   0.0 0
BIF CONST_23      H11      C11     C12     CZ           -0.09   0.0 0
BIF CONST_24      H13      C13     C12     CZ            0.07   0.0 0
BIF CONST_25      H10      C10     C9      C8         -180.00   0.0 0
BIF CONST_26      H8       C8      C9      C10        -180.00   0.0 0
BIF CONST_27      H9       C9      C10     C11        -179.99   0.0 0
BIF CONST_28       HXT     OXT     C       CA         -180.00   0.0 0
BIF Var_01         C11     C12     CZ      CE2         127.59  30.0 1
BIF Var_02         CD2     CG      CB      CA         -113.98  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
BIF 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
BIF plan-1     CB 0.020
BIF plan-1     CG 0.020
BIF plan-1    CD2 0.020
BIF plan-1    CE2 0.020
BIF plan-1     CZ 0.020
BIF plan-1    CE1 0.020
BIF plan-1    CD1 0.020
BIF plan-1    C12 0.020
BIF plan-1    HD2 0.020
BIF plan-1    HE2 0.020
BIF plan-1    HE1 0.020
BIF plan-1    HD1 0.020
BIF plan-2     CZ 0.020
BIF plan-2     C8 0.020
BIF plan-2     C9 0.020
BIF plan-2    C10 0.020
BIF plan-2    C11 0.020
BIF plan-2    C12 0.020
BIF plan-2    C13 0.020
BIF plan-2     H8 0.020
BIF plan-2     H9 0.020
BIF plan-2    H10 0.020
BIF plan-2    H11 0.020
BIF plan-2    H13 0.020
BIF plan-3     CA 0.020
BIF plan-3      C 0.020
BIF plan-3    OXT 0.020
BIF plan-3      O 0.020
BIF plan-3    HXT 0.020
