# 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 15:22:48 2012
#
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-(phenylcarbonyl)-L-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
PBF        PBF '4-(phenylcarbonyl)-L-phenylalanine' L-peptide 35 20 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_PBF
#
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
PBF         N      N   NH2   .         -0.2866   -2.4196    1.0618
PBF         C      C   C     .          0.3936   -2.3382    3.4357
PBF         O      O   O     .         -0.4153   -1.6079    4.0147
PBF         CA     C   CH1   .          0.8276   -2.2982    1.9723
PBF         CB     C   CH2   .          1.6178   -0.9916    1.7473
PBF         CG     C   CR6   .          2.9733   -1.0391    2.3602
PBF         CD1    C   CR16  .          3.2438   -0.3316    3.5367
PBF         CD2    C   CR16  .          3.9935   -1.7906    1.7621
PBF         CE1    C   CR16  .          4.5136   -0.3761    4.1082
PBF         CE2    C   CR16  .          5.2629   -1.8365    2.3315
PBF         CZ     C   CR6   .          5.5319   -1.1304    3.5105
PBF         CN1    C   C     .          6.8711   -1.1566    4.1412
PBF         ON2    O   O     .          7.4125   -0.1115    4.5281
PBF         CT     C   CR6   .          7.5432   -2.4666    4.2955
PBF         CI1    C   CR16  .          6.8753   -3.5730    4.8347
PBF         CI2    C   CR16  .          8.8792   -2.5947    3.8898
PBF         CK1    C   CR16  .          7.5375   -4.7927    4.9663
PBF         CK2    C   CR16  .          9.5369   -3.8166    4.0234
PBF         CL     C   CR16  .          8.8668   -4.9157    4.5614
PBF         OXT    O   OH1   .          0.9903   -3.3127    4.1712
PBF        H       H   HNH2  .         -0.8032   -3.2577    1.2369
PBF        H2      H   HNH2  .         -0.8943   -1.6263    1.1196
PBF        HCA     H   HCH1  .          1.5146   -3.1796    1.7919
PBF        HB2     H   HCH2  .          1.7309   -0.8239    0.6406
PBF        HB3     H   HCH2  .          1.0278   -0.1309    2.1621
PBF        HD1     H   HCR6  .          2.4508    0.2631    4.0160
PBF        HD2     H   HCR6  .          3.7884   -2.3494    0.8358
PBF        HE1     H   HCR6  .          4.7277    0.1794    5.0355
PBF        HE2     H   HCR6  .          6.0586   -2.4313    1.8546
PBF        HI1     H   HCR6  .          5.8262   -3.4779    5.1549
PBF        HI2     H   HCR6  .          9.3996   -1.7206    3.4661
PBF        HK1     H   HCR6  .          7.0088   -5.6591    5.3905
PBF        HK2     H   HCR6  .         10.5851   -3.9122    3.7038
PBF        HCL     H   HCR6  .          9.3865   -5.8795    4.6665
PBF        HXT     H   HOH1  .          0.6686   -3.2794    5.0877
#
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
PBF   N       CA    single        1.444 0.020
PBF   N      H      single        1.000 0.020
PBF   N      H2     single        1.001 0.020
PBF   C       O     double        1.234 0.020
PBF   C       CA    single        1.527 0.020
PBF   C       OXT   single        1.359 0.020
PBF   CA      CB    single        1.543 0.020
PBF   CA     HCA    single        1.132 0.020
PBF   CB      CG    single        1.488 0.020
PBF   CB     HB2    single        1.125 0.020
PBF   CB     HB3    single        1.123 0.020
PBF   CG      CD1   aromatic      1.399 0.020
PBF   CG      CD2   aromatic      1.401 0.020
PBF   CD1     CE1   aromatic      1.393 0.020
PBF   CD1    HD1    single        1.101 0.020
PBF   CD2     CE2   aromatic      1.392 0.020
PBF   CD2    HD2    single        1.101 0.020
PBF   CE1     CZ    aromatic      1.401 0.020
PBF   CE1    HE1    single        1.102 0.020
PBF   CE2     CZ    aromatic      1.400 0.020
PBF   CE2    HE2    single        1.102 0.020
PBF   CZ      CN1   single        1.480 0.020
PBF   CN1     ON2   double        1.239 0.020
PBF   CN1     CT    single        1.480 0.020
PBF   CT      CI1   aromatic      1.400 0.020
PBF   CT      CI2   aromatic      1.402 0.020
PBF   CI1     CK1   aromatic      1.394 0.020
PBF   CI1    HI1    single        1.101 0.020
PBF   CI2     CK2   aromatic      1.394 0.020
PBF   CI2    HI2    single        1.102 0.020
PBF   CK1     CL    aromatic      1.395 0.020
PBF   CK1    HK1    single        1.100 0.020
PBF   CK2     CL    aromatic      1.395 0.020
PBF   CK2    HK2    single        1.100 0.020
PBF   CL     HCL    single        1.100 0.020
PBF   OXT    HXT    single        0.972 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
PBF  H2       N      H            109.90 3.000
PBF  H2       N       CA          111.43 3.000
PBF  H        N       CA          111.02 3.000
PBF   OXT     C       CA          114.37 3.000
PBF   OXT     C       O           117.28 3.000
PBF   CA      C       O           128.35 3.000
PBF  HCA      CA      CB          108.98 3.000
PBF  HCA      CA      C           107.75 3.000
PBF   CB      CA      C           107.91 3.000
PBF  HCA      CA      N           107.60 3.000
PBF   CB      CA      N           111.98 3.000
PBF   C       CA      N           112.50 3.000
PBF  HB3      CB     HB2          107.57 3.000
PBF  HB3      CB      CG          110.54 3.000
PBF  HB2      CB      CG          108.56 3.000
PBF  HB3      CB      CA          109.03 3.000
PBF  HB2      CB      CA          108.73 3.000
PBF   CG      CB      CA          112.29 3.000
PBF   CD2     CG      CD1         119.30 3.000
PBF   CD2     CG      CB          120.29 3.000
PBF   CD1     CG      CB          120.41 3.000
PBF  HD1      CD1     CE1         119.68 3.000
PBF  HD1      CD1     CG          119.99 3.000
PBF   CE1     CD1     CG          120.33 3.000
PBF  HD2      CD2     CE2         119.82 3.000
PBF  HD2      CD2     CG          119.71 3.000
PBF   CE2     CD2     CG          120.46 3.000
PBF  HE1      CE1     CZ          119.28 3.000
PBF  HE1      CE1     CD1         120.41 3.000
PBF   CZ      CE1     CD1         120.31 3.000
PBF  HE2      CE2     CZ          119.86 3.000
PBF  HE2      CE2     CD2         119.95 3.000
PBF   CZ      CE2     CD2         120.19 3.000
PBF   CN1     CZ      CE2         121.57 3.000
PBF   CN1     CZ      CE1         119.03 3.000
PBF   CE2     CZ      CE1         119.41 3.000
PBF   CT      CN1     ON2         121.02 3.000
PBF   CT      CN1     CZ          118.08 3.000
PBF   ON2     CN1     CZ          120.89 3.000
PBF   CI2     CT      CI1         119.58 3.000
PBF   CI2     CT      CN1         118.90 3.000
PBF   CI1     CT      CN1         121.52 3.000
PBF  HI1      CI1     CK1         120.05 3.000
PBF  HI1      CI1     CT          119.88 3.000
PBF   CK1     CI1     CT          120.07 3.000
PBF  HI2      CI2     CK2         120.62 3.000
PBF  HI2      CI2     CT          119.26 3.000
PBF   CK2     CI2     CT          120.12 3.000
PBF  HK1      CK1     CL          120.03 3.000
PBF  HK1      CK1     CI1         119.81 3.000
PBF   CL      CK1     CI1         120.15 3.000
PBF  HK2      CK2     CL          120.08 3.000
PBF  HK2      CK2     CI2         119.86 3.000
PBF   CL      CK2     CI2         120.06 3.000
PBF  HCL      CL      CK2         120.02 3.000
PBF  HCL      CL      CK1         119.97 3.000
PBF   CK2     CL      CK1         120.01 3.000
PBF  HXT      OXT     C           109.90 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
PBF CONST_01       CZ      CE1     CD1     CG           -0.03   0.0 0
PBF CONST_02       CZ      CE2     CD2     CG            0.02   0.0 0
PBF CONST_03       CE2     CD2     CG      CD1           0.11   0.0 0
PBF CONST_04       CE2     CZ      CE1     CD1           0.16   0.0 0
PBF CONST_05       CE1     CD1     CG      CD2          -0.11   0.0 0
PBF CONST_06       CE1     CZ      CE2     CD2          -0.16   0.0 0
PBF CONST_07       CL      CK1     CI1     CT           -0.01   0.0 0
PBF CONST_08       CL      CK2     CI2     CT            0.01   0.0 0
PBF CONST_09       CK2     CI2     CT      CI1          -0.01   0.0 0
PBF CONST_10       CK2     CL      CK1     CI1           0.00   0.0 0
PBF CONST_11       CK1     CI1     CT      CI2           0.02   0.0 0
PBF CONST_12       CK1     CL      CK2     CI2          -0.00   0.0 0
PBF CONST_13       CE1     CD1     CG      CB         -179.93   0.0 0
PBF CONST_14       CE2     CD2     CG      CB          179.94   0.0 0
PBF CONST_15       CN1     CZ      CE1     CD1         179.94   0.0 0
PBF CONST_16       CN1     CZ      CE2     CD2        -179.93   0.0 0
PBF CONST_17       CK1     CI1     CT      CN1         179.99   0.0 0
PBF CONST_18       CK2     CI2     CT      CN1        -179.99   0.0 0
PBF CONST_19      HE1      CE1     CD1     CG         -179.91   0.0 0
PBF CONST_20      HE2      CE2     CD2     CG          179.92   0.0 0
PBF CONST_21      HD2      CD2     CG      CD1        -179.96   0.0 0
PBF CONST_22      HD1      CD1     CG      CD2         179.96   0.0 0
PBF CONST_23      HK1      CK1     CI1     CT          179.99   0.0 0
PBF CONST_24      HK2      CK2     CI2     CT         -179.99   0.0 0
PBF CONST_25      HI2      CI2     CT      CI1         179.99   0.0 0
PBF CONST_26      HCL      CL      CK1     CI1        -180.00   0.0 0
PBF CONST_27      HI1      CI1     CT      CI2        -180.00   0.0 0
PBF CONST_28       HXT     OXT     C       O            -0.00   0.0 0
PBF Var_01         CT      CN1     CZ      CE1         133.75  30.0 2
PBF Var_02         CI1     CT      CN1     CZ          -48.38  30.0 2
PBF Var_03         CD1     CG      CB      CA         -105.44  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
PBF 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
PBF plan-1     CB 0.020
PBF plan-1     CG 0.020
PBF plan-1    CD1 0.020
PBF plan-1    CD2 0.020
PBF plan-1    CE1 0.020
PBF plan-1    CE2 0.020
PBF plan-1     CZ 0.020
PBF plan-1    CN1 0.020
PBF plan-1    HD1 0.020
PBF plan-1    HD2 0.020
PBF plan-1    HE1 0.020
PBF plan-1    HE2 0.020
PBF plan-2    CN1 0.020
PBF plan-2     CT 0.020
PBF plan-2    CI1 0.020
PBF plan-2    CI2 0.020
PBF plan-2    CK1 0.020
PBF plan-2    CK2 0.020
PBF plan-2     CL 0.020
PBF plan-2    HI1 0.020
PBF plan-2    HI2 0.020
PBF plan-2    HK1 0.020
PBF plan-2    HK2 0.020
PBF plan-2    HCL 0.020
PBF plan-3     CZ 0.020
PBF plan-3    CN1 0.020
PBF plan-3    ON2 0.020
PBF plan-3     CT 0.020
PBF plan-4      C 0.020
PBF plan-4      O 0.020
PBF plan-4     CA 0.020
PBF plan-4    OXT 0.020
PBF plan-4    HXT 0.020
