# 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 14:51:58 2012
#
#   Inital geometry file: a 71 line input string
#   Ligand name: 6-chloro-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)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
6CW        6CW '6-chloro-L-tryptophan    ' L-peptide 27 16 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_6CW
#
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
6CW         N      N   NH2   .         -2.1052    4.0535    6.0237
6CW         CA     C   CH1   .         -1.3788    2.8255    5.8080
6CW         CB     C   CH2   .         -2.3025    1.5895    5.8227
6CW         CG     C   CR5   .         -1.5422    0.3412    5.9596
6CW         CD2    C   CR56  .         -0.8860   -0.1435    7.1572
6CW         CE3    C   CR16  .         -0.7536    0.3409    8.4597
6CW         CE2    C   CR56  .         -0.2724   -1.4055    6.8041
6CW         NE1    N   NR15  .         -0.5498   -1.6609    5.4590
6CW         CD1    C   CR15  .         -1.3136   -0.6061    4.9587
6CW         CZ2    C   CR16  .          0.4532   -2.1520    7.7448
6CW         CH2    C   CR6   .          0.5554   -1.6259    9.0274
6CW        CLL     CL  CL    .          1.4253   -2.4921   10.2077
6CW         CZ3    C   CR16  .         -0.0365   -0.3979    9.3876
6CW         C      C   C     .         -0.6098    2.8245    4.4876
6CW         O      O   O     .         -1.0486    2.7940    3.3347
6CW         OXT    O   OH1   .          0.7407    2.8629    4.6340
6CW        H       H   HNH2  .         -2.8180    4.1853    5.3349
6CW        H2      H   HNH2  .         -1.4875    4.8399    6.0333
6CW        HA      H   HCH1  .         -0.6237    2.7210    6.6461
6CW        HB2     H   HCH2  .         -3.0125    1.6831    6.6903
6CW        HB3     H   HCH2  .         -2.9095    1.5741    4.8780
6CW        HE3     H   HCR6  .         -1.2157    1.2991    8.7398
6CW        HE1     H   HNR5  .         -0.2541   -2.4524    4.9547
6CW        HD1     H   HCR5  .         -1.6452   -0.6007    3.9172
6CW        HZ2     H   HCR6  .          0.9190   -3.1096    7.4773
6CW        HZ3     H   HCR6  .          0.0752   -0.0270   10.4172
6CW        HXT     H   HOH1  .          1.1693    2.8602    3.7627
#
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
6CW   N       CA    single        1.443 0.020
6CW   N      H      single        1.000 0.020
6CW   N      H2     single        1.000 0.020
6CW   CA      CB    single        1.543 0.020
6CW   CA      C     single        1.528 0.020
6CW   CA     HA     single        1.133 0.020
6CW   CB      CG    single        1.468 0.020
6CW   CB     HB2    single        1.125 0.020
6CW   CB     HB3    single        1.123 0.020
6CW   CG      CD2   aromatic      1.449 0.020
6CW   CG      CD1   aromatic      1.397 0.020
6CW   CD2     CE3   aromatic      1.396 0.020
6CW   CD2     CE2   aromatic      1.447 0.020
6CW   CE3     CZ3   aromatic      1.386 0.020
6CW   CE3    HE3    single        1.100 0.020
6CW   CE2     NE1   aromatic      1.397 0.020
6CW   CE2     CZ2   aromatic      1.403 0.020
6CW   NE1     CD1   aromatic      1.395 0.020
6CW   NE1    HE1    single        0.984 0.020
6CW   CD1    HD1    single        1.093 0.020
6CW   CZ2     CH2   aromatic      1.390 0.020
6CW   CZ2    HZ2    single        1.098 0.020
6CW   CH2    CLL    single        1.703 0.020
6CW   CH2     CZ3   aromatic      1.410 0.020
6CW   CZ3    HZ3    single        1.100 0.020
6CW   C       O     double        1.234 0.020
6CW   C       OXT   single        1.359 0.020
6CW   OXT    HXT    single        0.971 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
6CW  H2       N      H            110.08 3.000
6CW  H2       N       CA          111.08 3.000
6CW  H        N       CA          111.59 3.000
6CW  HA       CA      C           107.68 3.000
6CW  HA       CA      CB          108.54 3.000
6CW   C       CA      CB          108.00 3.000
6CW  HA       CA      N           107.66 3.000
6CW   C       CA      N           112.52 3.000
6CW   CB      CA      N           112.27 3.000
6CW  HB3      CB     HB2          107.99 3.000
6CW  HB3      CB      CG          110.29 3.000
6CW  HB2      CB      CG          109.00 3.000
6CW  HB3      CB      CA          109.06 3.000
6CW  HB2      CB      CA          108.57 3.000
6CW   CG      CB      CA          111.84 3.000
6CW   CD1     CG      CD2         106.93 3.000
6CW   CD1     CG      CB          126.48 3.000
6CW   CD2     CG      CB          126.59 3.000
6CW   CE2     CD2     CE3         119.35 3.000
6CW   CE2     CD2     CG          106.39 3.000
6CW   CE3     CD2     CG          134.27 3.000
6CW  HE3      CE3     CZ3         120.74 3.000
6CW  HE3      CE3     CD2         120.00 3.000
6CW   CZ3     CE3     CD2         119.26 3.000
6CW   CZ2     CE2     NE1         130.62 3.000
6CW   CZ2     CE2     CD2         121.31 3.000
6CW   NE1     CE2     CD2         108.07 3.000
6CW  HE1      NE1     CD1         126.08 3.000
6CW  HE1      NE1     CE2         125.50 3.000
6CW   CD1     NE1     CE2         108.41 3.000
6CW  HD1      CD1     NE1         120.77 3.000
6CW  HD1      CD1     CG          129.03 3.000
6CW   NE1     CD1     CG          110.20 3.000
6CW  HZ2      CZ2     CH2         121.58 3.000
6CW  HZ2      CZ2     CE2         121.34 3.000
6CW   CH2     CZ2     CE2         117.08 3.000
6CW   CZ3     CH2    CLL          118.71 3.000
6CW   CZ3     CH2     CZ2         122.31 3.000
6CW  CLL      CH2     CZ2         118.99 3.000
6CW  HZ3      CZ3     CH2         119.35 3.000
6CW  HZ3      CZ3     CE3         119.96 3.000
6CW   CH2     CZ3     CE3         120.69 3.000
6CW   OXT     C       O           117.05 3.000
6CW   OXT     C       CA          114.02 3.000
6CW   O       C       CA          128.93 3.000
6CW  HXT      OXT     C           109.99 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
6CW CONST_01       CZ3     CE3     CD2     CG          180.00   0.0 0
6CW CONST_02       NE1     CE2     CD2     CG            0.00   0.0 0
6CW CONST_03       CZ2     CE2     CD2     CG         -180.00   0.0 0
6CW CONST_04       CE2     NE1     CD1     CG           -0.00   0.0 0
6CW CONST_05       NE1     CD1     CG      CD2           0.00   0.0 0
6CW CONST_06       CH2     CZ3     CE3     CD2          -0.00   0.0 0
6CW CONST_07       CD1     NE1     CE2     CD2          -0.00   0.0 0
6CW CONST_08       CH2     CZ2     CE2     CD2           0.00   0.0 0
6CW CONST_09       CD1     CG      CD2     CE3        -180.00   0.0 0
6CW CONST_10       NE1     CE2     CD2     CE3         180.00   0.0 0
6CW CONST_11       CZ2     CE2     CD2     CE3          -0.00   0.0 0
6CW CONST_12       CZ2     CH2     CZ3     CE3           0.00   0.0 0
6CW CONST_13       CD1     CG      CD2     CE2          -0.01   0.0 0
6CW CONST_14       CZ3     CE3     CD2     CE2           0.01   0.0 0
6CW CONST_15       CZ3     CH2     CZ2     CE2           0.00   0.0 0
6CW CONST_16       CH2     CZ2     CE2     NE1        -180.00   0.0 0
6CW CONST_17       CZ2     CE2     NE1     CD1         180.00   0.0 0
6CW CONST_18       CE3     CD2     CG      CB            0.01   0.0 0
6CW CONST_19       CE2     CD2     CG      CB         -180.00   0.0 0
6CW CONST_20       NE1     CD1     CG      CB          180.00   0.0 0
6CW CONST_21      CLL      CH2     CZ3     CE3        -180.00   0.0 0
6CW CONST_22      CLL      CH2     CZ2     CE2        -180.00   0.0 0
6CW CONST_23      HE3      CE3     CD2     CG           -0.01   0.0 0
6CW CONST_24      HE1      NE1     CD1     CG          180.00   0.0 0
6CW CONST_25      HD1      CD1     CG      CD2        -180.00   0.0 0
6CW CONST_26      HZ3      CZ3     CE3     CD2         180.00   0.0 0
6CW CONST_27      HZ2      CZ2     CE2     CD2        -180.00   0.0 0
6CW CONST_28       HXT     OXT     C       CA          180.00   0.0 0
6CW Var_01         CD2     CG      CB      CA           73.07  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
6CW chir_01   CA      N       CB      C     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
6CW plan-1     CB 0.020
6CW plan-1     CG 0.020
6CW plan-1    CD2 0.020
6CW plan-1    CE3 0.020
6CW plan-1    CE2 0.020
6CW plan-1    NE1 0.020
6CW plan-1    CD1 0.020
6CW plan-1    CZ2 0.020
6CW plan-1    CH2 0.020
6CW plan-1    CLL 0.020
6CW plan-1    CZ3 0.020
6CW plan-1    HE3 0.020
6CW plan-1    HE1 0.020
6CW plan-1    HD1 0.020
6CW plan-1    HZ2 0.020
6CW plan-1    HZ3 0.020
6CW plan-2     CA 0.020
6CW plan-2      C 0.020
6CW plan-2      O 0.020
6CW plan-2    OXT 0.020
6CW plan-2    HXT 0.020
