# 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 15:25:26 2012
#
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-[(3R)-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
RE0        RE0 '3-[(3R)-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_RE0
#
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
RE0         N      N   NH2   .          2.5834    0.0404   -1.6036
RE0         CA     C   CH1   .          2.3276    0.0470   -0.1825
RE0         CB     C   CH2   .          0.9206   -0.3838    0.2721
RE0         CG     C   CR5   .         -0.2106    0.3370   -0.4502
RE0         OG     O   OH1   .          0.1278    0.4121   -1.8200
RE0         CD1    C   CR5   .         -0.4541    1.7824    0.1184
RE0         OD1    O   O     .          0.3519    2.7164    0.1488
RE0         NE1    N   NR15  .         -1.7679    1.8601    0.6041
RE0         CE2    C   CR56  .         -2.4278    0.6329    0.4246
RE0         CZ2    C   CR16  .         -3.7336    0.2823    0.7642
RE0         CH2    C   CR16  .         -4.1574   -1.0216    0.4763
RE0         CZ3    C   CR16  .         -3.3103   -1.9453   -0.1291
RE0         CE3    C   CR16  .         -1.9956   -1.5959   -0.4724
RE0         CD2    C   CR56  .         -1.5551   -0.3178   -0.1986
RE0         C      C   C     .          3.3025   -0.8932    0.5139
RE0         O      O   O     .          3.6593   -2.0258    0.1858
RE0        HN      H   HNH2  .          2.0479   -0.6748   -2.0574
RE0        H9      H   HCH1  .          2.5241    1.0989    0.1929
RE0        H10     H   HCH2  .          0.7951   -1.4864    0.0937
RE0        H10A    H   HCH2  .          0.8221   -0.1908    1.3719
RE0        HOG     H   HOH1  .         -0.6940    0.3738   -2.3263
RE0        HNE1    H   HNR5  .         -2.1795    2.6576    1.0149
RE0        H17     H   HCR6  .         -4.4143    0.9991    1.2422
RE0        H18     H   HCR6  .         -5.1859   -1.3148    0.7381
RE0        H19     H   HCR6  .         -3.6709   -2.9623   -0.3431
RE0        H20     H   HCR6  .         -1.3286   -2.3283   -0.9506
RE0        H2      H   HNH2  .          2.3382    0.9339   -1.9903
RE0         OXT    O   OH1   .          3.8336   -0.3760    1.6542
RE0        HXT     H   HOH1  .          4.4444   -1.0181    2.0511
#
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
RE0   CA      N     single        1.444 0.020
RE0   N      HN     single        1.002 0.020
RE0   C       CA    single        1.523 0.020
RE0   CB      CA    single        1.540 0.020
RE0   CA     H9     single        1.134 0.020
RE0   CB      CG    single        1.523 0.020
RE0   CB     H10    single        1.124 0.020
RE0   CB     H10A   single        1.121 0.020
RE0   OG      CG    single        1.413 0.020
RE0   CG      CD2   single        1.517 0.020
RE0   CG      CD1   single        1.572 0.020
RE0   OG     HOG    single        0.966 0.020
RE0   OD1     CD1   double        1.234 0.020
RE0   CD1     NE1   single        1.403 0.020
RE0   CE2     NE1   single        1.405 0.020
RE0   NE1    HNE1   single        0.987 0.020
RE0   CD2     CE2   aromatic      1.433 0.020
RE0   CE2     CZ2   aromatic      1.394 0.020
RE0   CH2     CZ2   aromatic      1.401 0.020
RE0   CZ2    H17    single        1.098 0.020
RE0   CZ3     CH2   aromatic      1.392 0.020
RE0   CH2    H18    single        1.101 0.020
RE0   CE3     CZ3   aromatic      1.403 0.020
RE0   CZ3    H19    single        1.100 0.020
RE0   CE3     CD2   aromatic      1.379 0.020
RE0   CE3    H20    single        1.100 0.020
RE0   O       C     double        1.232 0.020
RE0   N      H2     single        1.004 0.020
RE0   C       OXT   single        1.360 0.020
RE0   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
RE0  H2       N      HN           109.29 3.000
RE0  H2       N       CA          109.37 3.000
RE0  HN       N       CA          110.75 3.000
RE0  H9       CA      C           108.08 3.000
RE0  H9       CA      CB          108.67 3.000
RE0   C       CA      CB          106.09 3.000
RE0  H9       CA      N           107.42 3.000
RE0   CB      CA      N           116.81 3.000
RE0   C       CA      N           109.50 3.000
RE0  H10A     CB     H10          108.35 3.000
RE0  H10A     CB      CG          108.57 3.000
RE0  H10      CB      CG          107.82 3.000
RE0  H10A     CB      CA          108.77 3.000
RE0  H10      CB      CA          109.25 3.000
RE0   CG      CB      CA          113.95 3.000
RE0   CD2     CG      CD1         101.52 3.000
RE0   CD1     CG      OG          109.81 3.000
RE0   CD2     CG      OG          113.34 3.000
RE0   CD1     CG      CB          112.24 3.000
RE0   CD2     CG      CB          112.04 3.000
RE0   OG      CG      CB          107.87 3.000
RE0  HOG      OG      CG          107.59 3.000
RE0   NE1     CD1     OD1         124.14 3.000
RE0   NE1     CD1     CG          108.73 3.000
RE0   OD1     CD1     CG          127.12 3.000
RE0  HNE1     NE1     CE2         124.27 3.000
RE0  HNE1     NE1     CD1         125.40 3.000
RE0   CE2     NE1     CD1         110.32 3.000
RE0   CD2     CE2     CZ2         120.63 3.000
RE0   CZ2     CE2     NE1         128.95 3.000
RE0   CD2     CE2     NE1         110.43 3.000
RE0  H17      CZ2     CH2         120.63 3.000
RE0  H17      CZ2     CE2         121.50 3.000
RE0   CH2     CZ2     CE2         117.87 3.000
RE0  H18      CH2     CZ3         119.68 3.000
RE0  H18      CH2     CZ2         118.79 3.000
RE0   CZ3     CH2     CZ2         121.53 3.000
RE0  H19      CZ3     CE3         119.33 3.000
RE0  H19      CZ3     CH2         119.91 3.000
RE0   CE3     CZ3     CH2         120.76 3.000
RE0  H20      CE3     CD2         120.64 3.000
RE0  H20      CE3     CZ3         120.58 3.000
RE0   CD2     CE3     CZ3         118.78 3.000
RE0   CE3     CD2     CE2         120.43 3.000
RE0   CE3     CD2     CG          130.57 3.000
RE0   CE2     CD2     CG          109.00 3.000
RE0   OXT     C       O           117.37 3.000
RE0   OXT     C       CA          113.49 3.000
RE0   O       C       CA          129.13 3.000
RE0  HXT      OXT     C           109.69 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
RE0 CONST_01       CZ3     CE3     CD2     CE2          -0.04   0.0 0
RE0 CONST_02       CZ3     CH2     CZ2     CE2           0.00   0.0 0
RE0 CONST_03       CE3     CD2     CE2     CZ2           0.03   0.0 0
RE0 CONST_04       CE3     CZ3     CH2     CZ2          -0.01   0.0 0
RE0 CONST_05       CD2     CE2     CZ2     CH2          -0.01   0.0 0
RE0 CONST_06       CD2     CE3     CZ3     CH2           0.03   0.0 0
RE0 CONST_07       CE2     NE1     CD1     CG           -0.01   0.0 0
RE0 CONST_08       CE2     NE1     CD1     OD1         180.00   0.0 0
RE0 CONST_09      H20      CE3     CD2     CG            0.04   0.0 0
RE0 CONST_10      H17      CZ2     CE2     NE1          -0.00   0.0 0
RE0 CONST_11      H18      CH2     CZ2     CE2         180.00   0.0 0
RE0 CONST_12      H19      CZ3     CH2     CZ2        -180.00   0.0 0
RE0 CONST_13      HNE1     NE1     CD1     CG          180.00   0.0 0
RE0 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
RE0 chir_01   CA      N       C       CB    positiv
RE0 chir_02   CG      CD1     CD2     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
RE0 plan-1     CG 0.020
RE0 plan-1    CD1 0.020
RE0 plan-1    OD1 0.020
RE0 plan-1    NE1 0.020
RE0 plan-1    CE2 0.020
RE0 plan-1    CZ2 0.020
RE0 plan-1    CH2 0.020
RE0 plan-1    CZ3 0.020
RE0 plan-1    CE3 0.020
RE0 plan-1    CD2 0.020
RE0 plan-1   HNE1 0.020
RE0 plan-1    H17 0.020
RE0 plan-1    H18 0.020
RE0 plan-1    H19 0.020
RE0 plan-1    H20 0.020
RE0 plan-2     CA 0.020
RE0 plan-2      C 0.020
RE0 plan-2      O 0.020
RE0 plan-2    OXT 0.020
RE0 plan-2    HXT 0.020
