# 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 14:51:12 2012
#
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-amino-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cccc(N)c12)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
4IN        4IN '4-amino-L-tryptophan     ' L-peptide 29 16 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_4IN
#
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
4IN         N      N   NH2   .         -2.4410   -1.6653    1.0598
4IN         CA     C   CH1   .         -2.0196   -0.4354    0.4384
4IN         CB     C   CH2   .         -1.1828   -0.6585   -0.8435
4IN         CG     C   CR5   .          0.2230   -0.9370   -0.5241
4IN         CD1    C   CR15  .          0.7739   -2.2193   -0.4631
4IN         NE1    N   NR15  .          2.1267   -2.1442   -0.1370
4IN         CE2    C   CR56  .          2.4706   -0.7993    0.0184
4IN         CZ2    C   CR16  .          3.7105   -0.2272    0.3448
4IN         CH2    C   CR16  .          3.7673    1.1525    0.4338
4IN         CZ3    C   CR16  .          2.6458    1.9581    0.2109
4IN         CE3    C   CR6   .          1.3895    1.4112   -0.1180
4IN         N16    N   NH2   .          0.2910    2.2420   -0.3340
4IN         CD2    C   CR56  .          1.2910    0.0001   -0.2187
4IN         C      C   C     .         -3.1806    0.4891    0.0790
4IN         OXT    O   OH1   .         -2.8687    1.8145    0.1128
4IN         O      O   O     .         -4.3385    0.1963   -0.2311
4IN        H       H   HNH2  .         -2.9542   -1.4830    1.8996
4IN        H2      H   HNH2  .         -3.0035   -2.2130    0.4389
4IN        HA      H   HCH1  .         -1.3800    0.1247    1.1874
4IN        HB2     H   HCH2  .         -1.6137   -1.5128   -1.4333
4IN        HB3     H   HCH2  .         -1.2616    0.2545   -1.4926
4IN        HD1     H   HCR5  .          0.2906   -3.1840   -0.6309
4IN        HE1     H   HNR5  .          2.7414   -2.9053   -0.0323
4IN        HZ2     H   HCR6  .          4.5947   -0.8503    0.5211
4IN        HH2     H   HCR6  .          4.7222    1.6382    0.6876
4IN        HZ3     H   HCR6  .          2.7592    3.0488    0.2976
4IN        H161    H   HNH2  .          0.2468    2.8075   -1.1515
4IN        H162    H   HNH2  .         -0.4576    2.2798    0.3219
4IN        HO1     H   HOH1  .         -3.6475    2.3453   -0.1247
#
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
4IN   N       CA    single        1.441 0.020
4IN   N      H      single        1.001 0.020
4IN   N      H2     single        1.001 0.020
4IN   CA      CB    single        1.547 0.020
4IN   CA      C     single        1.527 0.020
4IN   CA     HA     single        1.133 0.020
4IN   CB      CG    single        1.468 0.020
4IN   CB     HB2    single        1.124 0.020
4IN   CB     HB3    single        1.123 0.020
4IN   CG      CD1   aromatic      1.397 0.020
4IN   CG      CD2   aromatic      1.453 0.020
4IN   CD1     NE1   aromatic      1.394 0.020
4IN   CD1    HD1    single        1.092 0.020
4IN   NE1     CE2   aromatic      1.397 0.020
4IN   NE1    HE1    single        0.984 0.020
4IN   CE2     CZ2   aromatic      1.404 0.020
4IN   CE2     CD2   aromatic      1.445 0.020
4IN   CZ2     CH2   aromatic      1.384 0.020
4IN   CZ2    HZ2    single        1.096 0.020
4IN   CH2     CZ3   aromatic      1.399 0.020
4IN   CH2    HH2    single        1.101 0.020
4IN   CZ3     CE3   aromatic      1.409 0.020
4IN   CZ3    HZ3    single        1.100 0.020
4IN   CE3     N16   single        1.394 0.020
4IN   CE3     CD2   aromatic      1.418 0.020
4IN   N16    H161   single        0.995 0.020
4IN   N16    H162   single        0.996 0.020
4IN   C       OXT   single        1.362 0.020
4IN   C       O     double        1.234 0.020
4IN   OXT    HO1    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
4IN  H2       N      H            109.39 3.000
4IN  H2       N       CA          111.34 3.000
4IN  H        N       CA          110.87 3.000
4IN  HA       CA      C           106.59 3.000
4IN  HA       CA      CB          108.28 3.000
4IN   C       CA      CB          107.67 3.000
4IN  HA       CA      N           107.57 3.000
4IN   C       CA      N           113.32 3.000
4IN   CB      CA      N           113.10 3.000
4IN  HB3      CB     HB2          106.72 3.000
4IN  HB3      CB      CG          110.31 3.000
4IN  HB2      CB      CG          109.70 3.000
4IN  HB3      CB      CA          108.89 3.000
4IN  HB2      CB      CA          109.70 3.000
4IN   CG      CB      CA          111.41 3.000
4IN   CD2     CG      CD1         107.03 3.000
4IN   CD2     CG      CB          128.83 3.000
4IN   CD1     CG      CB          124.14 3.000
4IN  HD1      CD1     NE1         120.88 3.000
4IN  HD1      CD1     CG          129.03 3.000
4IN   NE1     CD1     CG          110.09 3.000
4IN  HE1      NE1     CE2         125.38 3.000
4IN  HE1      NE1     CD1         126.14 3.000
4IN   CE2     NE1     CD1         108.48 3.000
4IN   CD2     CE2     CZ2         122.26 3.000
4IN   CD2     CE2     NE1         108.27 3.000
4IN   CZ2     CE2     NE1         129.47 3.000
4IN  HZ2      CZ2     CH2         121.56 3.000
4IN  HZ2      CZ2     CE2         121.21 3.000
4IN   CH2     CZ2     CE2         117.23 3.000
4IN  HH2      CH2     CZ3         118.56 3.000
4IN  HH2      CH2     CZ2         119.36 3.000
4IN   CZ3     CH2     CZ2         122.08 3.000
4IN  HZ3      CZ3     CE3         119.68 3.000
4IN  HZ3      CZ3     CH2         118.41 3.000
4IN   CE3     CZ3     CH2         121.91 3.000
4IN   CD2     CE3     N16         121.82 3.000
4IN   CD2     CE3     CZ3         117.69 3.000
4IN   N16     CE3     CZ3         120.49 3.000
4IN  H162     N16    H161         119.09 3.000
4IN  H162     N16     CE3         120.85 3.000
4IN  H161     N16     CE3         120.07 3.000
4IN   CE3     CD2     CE2         118.83 3.000
4IN   CE3     CD2     CG          135.04 3.000
4IN   CE2     CD2     CG          106.13 3.000
4IN   O       C       OXT         116.87 3.000
4IN   O       C       CA          128.97 3.000
4IN   OXT     C       CA          114.15 3.000
4IN  HO1      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
4IN CONST_01       CE2     NE1     CD1     CG            0.00   0.0 0
4IN CONST_02       NE1     CE2     CD2     CG           -0.00   0.0 0
4IN CONST_03       CZ2     CE2     CD2     CG          180.00   0.0 0
4IN CONST_04       CZ3     CE3     CD2     CG         -180.00   0.0 0
4IN CONST_05       CE2     CD2     CG      CD1           0.00   0.0 0
4IN CONST_06       CE3     CD2     CG      CD1        -180.00   0.0 0
4IN CONST_07       CZ2     CE2     NE1     CD1         180.00   0.0 0
4IN CONST_08       CD2     CE2     NE1     CD1          -0.00   0.0 0
4IN CONST_09       CD2     CG      CD1     NE1          -0.00   0.0 0
4IN CONST_10       CH2     CZ2     CE2     NE1         180.00   0.0 0
4IN CONST_11       CE3     CD2     CE2     NE1         180.00   0.0 0
4IN CONST_12       CZ3     CH2     CZ2     CE2           0.00   0.0 0
4IN CONST_13       CZ3     CE3     CD2     CE2           0.00   0.0 0
4IN CONST_14       CE3     CD2     CE2     CZ2          -0.00   0.0 0
4IN CONST_15       CE3     CZ3     CH2     CZ2           0.00   0.0 0
4IN CONST_16       CD2     CE2     CZ2     CH2          -0.00   0.0 0
4IN CONST_17       CD2     CE3     CZ3     CH2          -0.00   0.0 0
4IN CONST_18       NE1     CD1     CG      CB         -180.00   0.0 0
4IN CONST_19       CE2     CD2     CG      CB          180.00   0.0 0
4IN CONST_20       CE3     CD2     CG      CB           -0.00   0.0 0
4IN CONST_21       N16     CE3     CD2     CG            0.00   0.0 0
4IN CONST_22       N16     CE3     CD2     CE2         180.00   0.0 0
4IN CONST_23       N16     CE3     CZ3     CH2        -180.00   0.0 0
4IN CONST_24      HE1      NE1     CD1     CG         -180.00   0.0 0
4IN CONST_25      HZ2      CZ2     CE2     NE1           0.00   0.0 0
4IN CONST_26      HD1      CD1     NE1     CE2         180.00   0.0 0
4IN CONST_27      HH2      CH2     CZ2     CE2        -180.00   0.0 0
4IN CONST_28      HZ3      CZ3     CH2     CZ2        -180.00   0.0 0
4IN CONST_29      H161     N16     CE3     CZ3          70.95   0.0 0
4IN CONST_30      H162     N16     CE3     CZ3        -109.05   0.0 0
4IN CONST_31       HO1     OXT     C       CA          180.00   0.0 0
4IN Var_01         CD1     CG      CB      CA           97.81  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
4IN 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
4IN plan-1     CB 0.020
4IN plan-1     CG 0.020
4IN plan-1    CD1 0.020
4IN plan-1    NE1 0.020
4IN plan-1    CE2 0.020
4IN plan-1    CZ2 0.020
4IN plan-1    CH2 0.020
4IN plan-1    CZ3 0.020
4IN plan-1    CE3 0.020
4IN plan-1    N16 0.020
4IN plan-1    CD2 0.020
4IN plan-1    HD1 0.020
4IN plan-1    HE1 0.020
4IN plan-1    HZ2 0.020
4IN plan-1    HH2 0.020
4IN plan-1    HZ3 0.020
4IN plan-2    CE3 0.020
4IN plan-2    N16 0.020
4IN plan-2   H161 0.020
4IN plan-2   H162 0.020
4IN plan-3     CA 0.020
4IN plan-3      C 0.020
4IN plan-3    OXT 0.020
4IN plan-3      O 0.020
4IN plan-3    HO1 0.020
