# 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 15:26:03 2012
#
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@@]1(O)C(=O)Nc2ccccc12)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
RE3        RE3 '3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine' L-peptide 29 17 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_RE3
#
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
RE3         N      N   NH2   .         -2.4501    0.2719   -1.6957
RE3         CA     C   CH1   .         -2.1627   -0.2193   -0.3663
RE3         CB     C   CH2   .         -1.0514    0.4968    0.4197
RE3         CG     C   CR5   .          0.2540    0.6580   -0.3506
RE3         OG     O   OH1   .         -0.0631    1.0023   -1.6827
RE3         CD1    C   CR5   .          1.0667    1.8231    0.3350
RE3         OD1    O   O     .          0.7012    2.9879    0.5009
RE3         NE1    N   NR15  .          2.3123    1.3191    0.7420
RE3         CE2    C   CR56  .          2.4216   -0.0401    0.4082
RE3         CZ2    C   CR16  .          3.4883   -0.9087    0.6341
RE3         CH2    C   CR16  .          3.3574   -2.2345    0.2039
RE3         CZ3    C   CR16  .          2.2024   -2.6803   -0.4303
RE3         CE3    C   CR16  .          1.1269   -1.8091   -0.6594
RE3         CD2    C   CR56  .          1.2295   -0.4965   -0.2454
RE3         C      C   C     .         -3.4103   -0.1525    0.5029
RE3         O      O   O     .         -4.4144    0.5493    0.3723
RE3        HN      H   HNH2  .         -2.3798    1.2718   -1.7299
RE3        H9      H   HCH1  .         -1.8748   -1.3112   -0.4699
RE3        H10     H   HCH2  .         -1.3993    1.5212    0.7242
RE3        H10A    H   HCH2  .         -0.8372   -0.0958    1.3480
RE3        HOG     H   HOH1  .          0.7500    1.3063   -2.1066
RE3        HNE1    H   HNR5  .          3.0178    1.8371    1.1983
RE3        H17     H   HCR6  .          4.4060   -0.5707    1.1334
RE3        H18     H   HCR6  .          4.1908   -2.9334    0.3747
RE3        H19     H   HCR6  .          2.1258   -3.7275   -0.7583
RE3        H20     H   HCR6  .          0.2177   -2.1733   -1.1623
RE3        H2      H   HNH2  .         -1.8053   -0.1269   -2.3523
RE3         OXT    O   OH1   .         -3.3739   -1.0031    1.5648
RE3        HXT     H   HOH1  .         -4.1933   -0.9161    2.0804
#
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
RE3   CA      N     single        1.446 0.020
RE3   N      HN     single        1.003 0.020
RE3   C       CA    single        1.522 0.020
RE3   CB      CA    single        1.538 0.020
RE3   CA     H9     single        1.134 0.020
RE3   CB      CG    single        1.524 0.020
RE3   CB     H10    single        1.124 0.020
RE3   CB     H10A   single        1.122 0.020
RE3   CD1     CG    single        1.577 0.020
RE3   OG      CG    single        1.412 0.020
RE3   CG      CD2   single        1.515 0.020
RE3   OG     HOG    single        0.966 0.020
RE3   OD1     CD1   double        1.232 0.020
RE3   CD1     NE1   single        1.404 0.020
RE3   NE1     CE2   single        1.404 0.020
RE3   NE1    HNE1   single        0.987 0.020
RE3   CE2     CD2   aromatic      1.434 0.020
RE3   CE2     CZ2   aromatic      1.394 0.020
RE3   CZ2     CH2   aromatic      1.400 0.020
RE3   CZ2    H17    single        1.098 0.020
RE3   CH2     CZ3   aromatic      1.391 0.020
RE3   CH2    H18    single        1.101 0.020
RE3   CE3     CZ3   aromatic      1.403 0.020
RE3   CZ3    H19    single        1.100 0.020
RE3   CD2     CE3   aromatic      1.380 0.020
RE3   CE3    H20    single        1.101 0.020
RE3   O       C     double        1.232 0.020
RE3   N      H2     single        1.003 0.020
RE3   C       OXT   single        1.361 0.020
RE3   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
RE3  H2       N      HN           109.21 3.000
RE3  H2       N       CA          109.82 3.000
RE3  HN       N       CA          110.86 3.000
RE3  H9       CA      C           107.61 3.000
RE3  H9       CA      CB          108.15 3.000
RE3   C       CA      CB          106.26 3.000
RE3  H9       CA      N           107.07 3.000
RE3   CB      CA      N           117.08 3.000
RE3   C       CA      N           110.32 3.000
RE3  H10A     CB     H10          108.44 3.000
RE3  H10A     CB      CG          108.09 3.000
RE3  H10      CB      CG          107.79 3.000
RE3  H10A     CB      CA          108.36 3.000
RE3  H10      CB      CA          109.83 3.000
RE3   CG      CB      CA          114.20 3.000
RE3   CD2     CG      CD1         101.59 3.000
RE3   CD2     CG      OG          113.32 3.000
RE3   CD1     CG      OG          110.22 3.000
RE3   CD2     CG      CB          115.83 3.000
RE3   OG      CG      CB          108.07 3.000
RE3   CD1     CG      CB          107.44 3.000
RE3  HOG      OG      CG          107.56 3.000
RE3   NE1     CD1     OD1         124.30 3.000
RE3   NE1     CD1     CG          108.54 3.000
RE3   OD1     CD1     CG          127.16 3.000
RE3  HNE1     NE1     CE2         124.22 3.000
RE3  HNE1     NE1     CD1         125.44 3.000
RE3   CE2     NE1     CD1         110.35 3.000
RE3   CD2     CE2     CZ2         120.78 3.000
RE3   CZ2     CE2     NE1         128.63 3.000
RE3   CD2     CE2     NE1         110.59 3.000
RE3  H17      CZ2     CH2         120.63 3.000
RE3  H17      CZ2     CE2         121.43 3.000
RE3   CH2     CZ2     CE2         117.95 3.000
RE3  H18      CH2     CZ3         119.72 3.000
RE3  H18      CH2     CZ2         118.86 3.000
RE3   CZ3     CH2     CZ2         121.42 3.000
RE3  H19      CZ3     CE3         119.28 3.000
RE3  H19      CZ3     CH2         119.93 3.000
RE3   CE3     CZ3     CH2         120.79 3.000
RE3  H20      CE3     CD2         120.87 3.000
RE3  H20      CE3     CZ3         120.15 3.000
RE3   CD2     CE3     CZ3         118.99 3.000
RE3   CE3     CD2     CE2         120.08 3.000
RE3   CE3     CD2     CG          131.00 3.000
RE3   CE2     CD2     CG          108.92 3.000
RE3   OXT     C       O           117.42 3.000
RE3   OXT     C       CA          113.34 3.000
RE3   O       C       CA          129.23 3.000
RE3  HXT      OXT     C           109.60 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
RE3 CONST_01       CZ3     CE3     CD2     CE2          -0.00   0.0 0
RE3 CONST_02       CZ3     CH2     CZ2     CE2           0.00   0.0 0
RE3 CONST_03       CE3     CD2     CE2     CZ2           0.00   0.0 0
RE3 CONST_04       CE3     CZ3     CH2     CZ2           0.00   0.0 0
RE3 CONST_05       CD2     CE2     CZ2     CH2          -0.00   0.0 0
RE3 CONST_06       CD2     CE3     CZ3     CH2          -0.00   0.0 0
RE3 CONST_07       CE2     NE1     CD1     CG           -0.01   0.0 0
RE3 CONST_08       CE2     NE1     CD1     OD1        -179.98   0.0 0
RE3 CONST_09      H20      CE3     CD2     CG            0.01   0.0 0
RE3 CONST_10      H17      CZ2     CE2     NE1           0.00   0.0 0
RE3 CONST_11      H18      CH2     CZ2     CE2        -180.00   0.0 0
RE3 CONST_12      H19      CZ3     CH2     CZ2        -180.00   0.0 0
RE3 CONST_13      HNE1     NE1     CD1     CG          180.00   0.0 0
RE3 CONST_14       HXT     OXT     C       CA          180.00   0.0 0
#
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
RE3 chir_01   CA      N       C       CB    positiv
RE3 chir_02   CG      CD2     CD1     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
RE3 plan-1     CG 0.020
RE3 plan-1    CD1 0.020
RE3 plan-1    OD1 0.020
RE3 plan-1    NE1 0.020
RE3 plan-1    CE2 0.020
RE3 plan-1    CZ2 0.020
RE3 plan-1    CH2 0.020
RE3 plan-1    CZ3 0.020
RE3 plan-1    CE3 0.020
RE3 plan-1    CD2 0.020
RE3 plan-1   HNE1 0.020
RE3 plan-1    H17 0.020
RE3 plan-1    H18 0.020
RE3 plan-1    H19 0.020
RE3 plan-1    H20 0.020
RE3 plan-2     CA 0.020
RE3 plan-2      C 0.020
RE3 plan-2      O 0.020
RE3 plan-2    OXT 0.020
RE3 plan-2    HXT 0.020
