# 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 14:51:05 2012
#
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-[(3E)-3-(benzylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1=CC(=N\NCc2ccccc2)/C(=CC1=O)O)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
3TY        3TY '3-[(3E)-3-(benzylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine' L-peptide 40 23 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_3TY
#
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
3TY         N      N   NH2   .          4.0227   -5.3621    1.2501
3TY         CA     C   CH1   .          3.9286   -3.9124    1.2737
3TY         C      C   C     .          2.6979   -3.4674    0.4950
3TY         O      O   O     .          2.2387   -3.8904   -0.5697
3TY         OXT    O   OH1   .          2.0225   -2.4453    1.0904
3TY         CB     C   CH2   .          5.1840   -3.2385    0.6861
3TY         C1     C   CR6   .          5.3544   -1.8556    1.2124
3TY         C2     C   CR6   .          5.9771   -1.7089    2.5477
3TY         O2     O   O     .          6.3473   -2.6875    3.2171
3TY         C3     C   CR16  .          6.1259   -0.3418    3.0251
3TY         C4     C   CR6   .          5.7240    0.7339    2.3005
3TY         O4     O   OH1   .          5.8702    2.0154    2.7620
3TY         C5     C   CR6   .          5.1016    0.5995    0.9655
3TY         N5     N   N     .          4.7355    1.7011    0.3201
3TY         NB1    N   NH1   .          4.1418    1.7182   -0.8441
3TY         CT3    C   CH2   .          3.7512    3.0131   -1.4077
3TY         CT4    C   CR6   .          4.7850    3.6457   -2.2904
3TY         CT5    C   CR16  .          5.9889    4.1025   -1.7426
3TY         CT6    C   CR16  .          6.9499    4.6912   -2.5635
3TY         CT7    C   CR16  .          6.7129    4.8273   -3.9317
3TY         CT8    C   CR16  .          5.5128    4.3735   -4.4799
3TY         CT9    C   CR16  .          4.5500    3.7841   -3.6618
3TY         C6     C   CR16  .          4.9590   -0.7810    0.5004
3TY        HN1     H   HNH2  .          3.1494   -5.7673    1.5245
3TY        H       H   HNH2  .          4.7535   -5.6685    1.8618
3TY        HA      H   HCH1  .          3.7820   -3.5128    2.3280
3TY        HXT     H   HOH1  .          1.2507   -2.2032    0.5533
3TY        HB2     H   HCH2  .          5.1017   -3.2254   -0.4328
3TY        HB1     H   HCH2  .          6.0945   -3.8399    0.9595
3TY        H3      H   HCR6  .          6.5871   -0.2228    4.0166
3TY        HD      H   HOH1  .          6.5516    2.0123    3.4537
3TY        HNB     H   HNH1  .          4.4108    1.0509   -1.5529
3TY        HT31    H   HCH2  .          3.4900    3.7246   -0.5723
3TY        HT32    H   HCH2  .          2.8135    2.8028   -1.9982
3TY        HB8     H   HCR6  .          6.1744    3.9941   -0.6628
3TY        HB7     H   HCR6  .          7.8958    5.0487   -2.1302
3TY        HB6     H   HCR6  .          7.4719    5.2921   -4.5781
3TY        HB5     H   HCR6  .          5.3247    4.4802   -5.5586
3TY        HB4     H   HCR6  .          3.6053    3.4278   -4.0984
3TY        H6      H   HCR6  .          4.5003   -0.9541   -0.4920
#
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
3TY   N       CA    single        1.453 0.020
3TY   N      HN1    single        1.001 0.020
3TY   N      H      single        1.001 0.020
3TY   CA      C     single        1.523 0.020
3TY   CA      CB    single        1.541 0.020
3TY   CA     HA     single        1.137 0.020
3TY   C       O     double        1.234 0.020
3TY   C       OXT   single        1.362 0.020
3TY   OXT    HXT    single        0.971 0.020
3TY   CB      C1    single        1.490 0.020
3TY   CB     HB2    single        1.122 0.020
3TY   CB     HB1    single        1.125 0.020
3TY   C1      C2    single        1.481 0.020
3TY   C1      C6    double        1.348 0.020
3TY   C2      O2    double        1.242 0.020
3TY   C2      C3    single        1.456 0.020
3TY   C3      C4    double        1.358 0.020
3TY   C3     H3     single        1.100 0.020
3TY   C4      O4    single        1.370 0.020
3TY   C4      C5    single        1.479 0.020
3TY   O4     HD     single        0.971 0.020
3TY   C5      N5    double        1.328 0.020
3TY   C5      C6    single        1.464 0.020
3TY   N5      NB1   single        1.307 0.020
3TY   NB1     CT3   single        1.465 0.020
3TY   NB1    HNB    single        1.010 0.020
3TY   CT3     CT4   single        1.499 0.020
3TY   CT3    HT31   single        1.128 0.020
3TY   CT3    HT32   single        1.128 0.020
3TY   CT4     CT5   aromatic      1.399 0.020
3TY   CT4     CT9   aromatic      1.398 0.020
3TY   CT5     CT6   aromatic      1.394 0.020
3TY   CT5    HB8    single        1.101 0.020
3TY   CT6     CT7   aromatic      1.395 0.020
3TY   CT6    HB7    single        1.100 0.020
3TY   CT7     CT8   aromatic      1.395 0.020
3TY   CT7    HB6    single        1.100 0.020
3TY   CT8     CT9   aromatic      1.394 0.020
3TY   CT8    HB5    single        1.100 0.020
3TY   CT9    HB4    single        1.100 0.020
3TY   C6     H6     single        1.107 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
3TY  H        N      HN1          110.21 3.000
3TY  H        N       CA          110.05 3.000
3TY  HN1      N       CA          110.06 3.000
3TY  HA       CA      CB          107.75 3.000
3TY  HA       CA      C           105.50 3.000
3TY   CB      CA      C           109.61 3.000
3TY  HA       CA      N           111.96 3.000
3TY   CB      CA      N           112.17 3.000
3TY   C       CA      N           109.61 3.000
3TY   OXT     C       O           116.73 3.000
3TY   OXT     C       CA          113.35 3.000
3TY   O       C       CA          129.91 3.000
3TY  HXT      OXT     C           109.84 3.000
3TY  HB1      CB     HB2          107.94 3.000
3TY  HB1      CB      C1          108.54 3.000
3TY  HB2      CB      C1          110.48 3.000
3TY  HB1      CB      CA          109.44 3.000
3TY  HB2      CB      CA          109.00 3.000
3TY   C1      CB      CA          111.37 3.000
3TY   C6      C1      C2          121.37 3.000
3TY   C6      C1      CB          121.32 3.000
3TY   C2      C1      CB          117.31 3.000
3TY   C3      C2      O2          122.19 3.000
3TY   C3      C2      C1          115.58 3.000
3TY   O2      C2      C1          122.23 3.000
3TY  H3       C3      C4          121.29 3.000
3TY  H3       C3      C2          116.11 3.000
3TY   C4      C3      C2          122.60 3.000
3TY   C5      C4      O4          115.72 3.000
3TY   C5      C4      C3          122.29 3.000
3TY   O4      C4      C3          121.99 3.000
3TY  HD       O4      C4          108.17 3.000
3TY   C6      C5      N5          126.94 3.000
3TY   C6      C5      C4          114.42 3.000
3TY   N5      C5      C4          118.64 3.000
3TY   NB1     N5      C5          124.67 3.000
3TY  HNB      NB1     CT3         112.64 3.000
3TY  HNB      NB1     N5          119.70 3.000
3TY   CT3     NB1     N5          118.38 3.000
3TY  HT32     CT3    HT31         108.22 3.000
3TY  HT32     CT3     CT4         110.10 3.000
3TY  HT31     CT3     CT4         109.24 3.000
3TY  HT32     CT3     NB1         104.97 3.000
3TY  HT31     CT3     NB1         109.53 3.000
3TY   CT4     CT3     NB1         114.55 3.000
3TY   CT9     CT4     CT5         119.75 3.000
3TY   CT9     CT4     CT3         120.22 3.000
3TY   CT5     CT4     CT3         120.03 3.000
3TY  HB8      CT5     CT6         120.19 3.000
3TY  HB8      CT5     CT4         119.79 3.000
3TY   CT6     CT5     CT4         120.02 3.000
3TY  HB7      CT6     CT7         120.04 3.000
3TY  HB7      CT6     CT5         119.87 3.000
3TY   CT7     CT6     CT5         120.10 3.000
3TY  HB6      CT7     CT8         120.00 3.000
3TY  HB6      CT7     CT6         120.02 3.000
3TY   CT8     CT7     CT6         119.98 3.000
3TY  HB5      CT8     CT9         119.89 3.000
3TY  HB5      CT8     CT7         120.05 3.000
3TY   CT9     CT8     CT7         120.06 3.000
3TY  HB4      CT9     CT8         119.81 3.000
3TY  HB4      CT9     CT4         120.10 3.000
3TY   CT8     CT9     CT4         120.09 3.000
3TY  H6       C6      C5          118.21 3.000
3TY  H6       C6      C1          118.06 3.000
3TY   C5      C6      C1          123.73 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
3TY CONST_01       CT7     CT6     CT5     CT4           0.06   0.0 0
3TY CONST_02       CT7     CT8     CT9     CT4          -0.03   0.0 0
3TY CONST_03       CT8     CT9     CT4     CT5           0.08   0.0 0
3TY CONST_04       CT8     CT7     CT6     CT5          -0.01   0.0 0
3TY CONST_05       CT9     CT4     CT5     CT6          -0.10   0.0 0
3TY CONST_06       CT9     CT8     CT7     CT6          -0.00   0.0 0
3TY CONST_07       C5      C6      C1      C2           -0.06   0.0 0
3TY CONST_08       C5      C4      C3      C2            0.01   0.0 0
3TY CONST_09       CT6     CT5     CT4     CT3        -179.97   0.0 0
3TY CONST_10       CT8     CT9     CT4     CT3         179.96   0.0 0
3TY CONST_11       C5      C6      C1      CB         -179.96   0.0 0
3TY CONST_12       O4      C4      C3      C2         -179.99   0.0 0
3TY CONST_13      HB7      CT6     CT5     CT4        -179.95   0.0 0
3TY CONST_14      HB5      CT8     CT9     CT4         179.96   0.0 0
3TY CONST_15      HB4      CT9     CT4     CT5        -179.95   0.0 0
3TY CONST_16      HB6      CT7     CT6     CT5         179.99   0.0 0
3TY CONST_17      HB8      CT5     CT6     CT7         179.98   0.0 0
3TY CONST_18       H6      C6      C1      C2          179.97   0.0 0
3TY CONST_19       H3      C3      C4      C5          180.00   0.0 0
3TY CONST_20       HXT     OXT     C       CA          180.00   0.0 0
3TY Var_01         C2      C1      CB      CA           81.30  30.0 3
3TY Var_02         C6      C5      N5      NB1           2.09  30.0 2
3TY Var_03         CT5     CT4     CT3     NB1         -67.65  30.0 2
3TY Var_04         CT3     NB1     N5      C5          177.64  30.0 3
3TY Var_05         CT4     CT3     NB1     N5           91.37  30.0 3
#
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
3TY 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
3TY plan-1     CB 0.020
3TY plan-1     C1 0.020
3TY plan-1     C2 0.020
3TY plan-1     O2 0.020
3TY plan-1     C3 0.020
3TY plan-1     C4 0.020
3TY plan-1     O4 0.020
3TY plan-1     C5 0.020
3TY plan-1     N5 0.020
3TY plan-1     C6 0.020
3TY plan-1     H3 0.020
3TY plan-1     H6 0.020
3TY plan-2    CT3 0.020
3TY plan-2    CT4 0.020
3TY plan-2    CT5 0.020
3TY plan-2    CT6 0.020
3TY plan-2    CT7 0.020
3TY plan-2    CT8 0.020
3TY plan-2    CT9 0.020
3TY plan-2    HB8 0.020
3TY plan-2    HB7 0.020
3TY plan-2    HB6 0.020
3TY plan-2    HB5 0.020
3TY plan-2    HB4 0.020
3TY plan-3     CA 0.020
3TY plan-3      C 0.020
3TY plan-3      O 0.020
3TY plan-3    OXT 0.020
3TY plan-3    HXT 0.020
