# 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 15:21:21 2012
#
#   Inital geometry file: a 84 line input string
#   Ligand name: alpha-phosphono-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@](Cc1c[nH]c2ccccc12)(C(O)=O)[P](O)(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
PAT        PAT 'alpha-phosphono-L-tryptophan' L-peptide 32 19 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_PAT
#
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
PAT         N      N   NH2   .          2.5317    0.2480    0.4790
PAT         CA     C   CT    .          1.6625   -0.6109    1.2889
PAT         C      C   C     .          2.3019   -1.9158    1.7072
PAT         O      O   O     .          2.3425   -2.4940    2.7978
PAT         CB     C   CH2   .          0.3613   -0.8853    0.4719
PAT         CG     C   CR5   .         -0.7119   -1.7052    1.0511
PAT         CD1    C   CR15  .         -0.7713   -3.0986    1.1470
PAT         CD2    C   CR56  .         -1.9358   -1.1893    1.6416
PAT         NE1    N   NR15  .         -1.9573   -3.4884    1.7622
PAT         CE2    C   CR56  .         -2.6934   -2.3403    2.0775
PAT         CE3    C   CR16  .         -2.4591    0.0903    1.8437
PAT         CZ2    C   CR16  .         -3.9431   -2.1967    2.6990
PAT         CZ3    C   CR16  .         -3.6965    0.2156    2.4599
PAT         CH2    C   CR16  .         -4.4260   -0.9103    2.8805
PAT         OXT    O   OH1   .          2.9553   -2.5808    0.6992
PAT         P      P   P     .          1.2414    0.4408    2.5783
PAT         O1P    O   O     .          0.5159    1.6532    2.2478
PAT         O2P    O   OH1   .          0.4294   -0.4141    3.6599
PAT         O3P    O   OH1   .          2.5372    0.5751    3.5038
PAT        H       H   HNH2  .          3.4016    0.3852    0.9632
PAT        H2      H   HNH2  .          2.7105   -0.1496   -0.4232
PAT        HB2     H   HCH2  .          0.6618   -1.3685   -0.5008
PAT        HB3     H   HCH2  .         -0.0645    0.1327    0.2241
PAT        HD1     H   HCR5  .         -0.0430   -3.8436    0.8165
PAT        HE1     H   HNR5  .         -2.2366   -4.4148    1.9468
PAT        HE3     H   HCR6  .         -1.8978    0.9836    1.5187
PAT        HZ2     H   HCR6  .         -4.5166   -3.0728    3.0292
PAT        HZ3     H   HCR6  .         -4.1201    1.2173    2.6251
PAT        HH2     H   HCR6  .         -5.4028   -0.7638    3.3647
PAT        HXT     H   HOH1  .          3.3358   -3.4042    1.0485
PAT        HOP2    H   HOH1  .         -0.3832   -0.0642    4.0140
PAT        HOP3    H   HOH1  .          2.3987    0.4785    4.4448
#
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
PAT   N       CA    single        1.466 0.020
PAT   N      H      single        1.005 0.020
PAT   N      H2     single        1.002 0.020
PAT   CA      C     single        1.512 0.020
PAT   CA      CB    single        1.561 0.020
PAT   CA      P     single        1.716 0.020
PAT   C       O     double        1.235 0.020
PAT   C       OXT   single        1.373 0.020
PAT   CB      CG    single        1.469 0.020
PAT   CB     HB2    single        1.127 0.020
PAT   CB     HB3    single        1.131 0.020
PAT   CG      CD1   aromatic      1.398 0.020
PAT   CG      CD2   aromatic      1.453 0.020
PAT   CD1     NE1   aromatic      1.392 0.020
PAT   CD1    HD1    single        1.093 0.020
PAT   CD2     CE2   aromatic      1.445 0.020
PAT   CD2     CE3   aromatic      1.397 0.020
PAT   NE1     CE2   aromatic      1.400 0.020
PAT   NE1    HE1    single        0.985 0.020
PAT   CE2     CZ2   aromatic      1.403 0.020
PAT   CE3     CZ3   aromatic      1.388 0.020
PAT   CE3    HE3    single        1.104 0.020
PAT   CZ2     CH2   aromatic      1.386 0.020
PAT   CZ2    HZ2    single        1.098 0.020
PAT   CZ3     CH2   aromatic      1.406 0.020
PAT   CZ3    HZ3    single        1.100 0.020
PAT   CH2    HH2    single        1.100 0.020
PAT   OXT    HXT    single        0.972 0.020
PAT   P       O1P   double        1.451 0.020
PAT   P       O2P   single        1.600 0.020
PAT   P       O3P   single        1.598 0.020
PAT   O2P    HOP2   single        0.953 0.020
PAT   O3P    HOP3   single        0.956 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
PAT  H2       N      H            109.48 3.000
PAT  H2       N       CA          111.76 3.000
PAT  H        N       CA          109.09 3.000
PAT   P       CA      CB          107.24 3.000
PAT   P       CA      C           115.13 3.000
PAT   CB      CA      C           110.22 3.000
PAT   P       CA      N           101.62 3.000
PAT   CB      CA      N           107.94 3.000
PAT   C       CA      N           114.06 3.000
PAT   OXT     C       O           113.95 3.000
PAT   OXT     C       CA          114.59 3.000
PAT   O       C       CA          131.47 3.000
PAT  HB3      CB     HB2          107.29 3.000
PAT  HB3      CB      CG          108.28 3.000
PAT  HB2      CB      CG          107.20 3.000
PAT  HB3      CB      CA          105.69 3.000
PAT  HB2      CB      CA          107.75 3.000
PAT   CG      CB      CA          120.04 3.000
PAT   CD2     CG      CD1         106.86 3.000
PAT   CD2     CG      CB          125.24 3.000
PAT   CD1     CG      CB          127.89 3.000
PAT  HD1      CD1     NE1         120.70 3.000
PAT  HD1      CD1     CG          129.07 3.000
PAT   NE1     CD1     CG          110.23 3.000
PAT   CE3     CD2     CE2         119.30 3.000
PAT   CE3     CD2     CG          134.36 3.000
PAT   CE2     CD2     CG          106.34 3.000
PAT  HE1      NE1     CE2         125.46 3.000
PAT  HE1      NE1     CD1         126.00 3.000
PAT   CE2     NE1     CD1         108.54 3.000
PAT   CZ2     CE2     NE1         130.70 3.000
PAT   CZ2     CE2     CD2         121.27 3.000
PAT   NE1     CE2     CD2         108.03 3.000
PAT  HE3      CE3     CZ3         120.72 3.000
PAT  HE3      CE3     CD2         120.53 3.000
PAT   CZ3     CE3     CD2         118.74 3.000
PAT  HZ2      CZ2     CH2         121.28 3.000
PAT  HZ2      CZ2     CE2         121.11 3.000
PAT   CH2     CZ2     CE2         117.60 3.000
PAT  HZ3      CZ3     CH2         118.98 3.000
PAT  HZ3      CZ3     CE3         119.49 3.000
PAT   CH2     CZ3     CE3         121.54 3.000
PAT  HH2      CH2     CZ3         119.06 3.000
PAT  HH2      CH2     CZ2         119.38 3.000
PAT   CZ3     CH2     CZ2         121.55 3.000
PAT  HXT      OXT     C           109.44 3.000
PAT   O3P     P       O2P          93.72 3.000
PAT   O3P     P       O1P         117.85 3.000
PAT   O2P     P       O1P         110.28 3.000
PAT   O3P     P       CA          106.71 3.000
PAT   O2P     P       CA          107.75 3.000
PAT   O1P     P       CA          117.61 3.000
PAT  HOP2     O2P     P           119.19 3.000
PAT  HOP3     O3P     P           116.36 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
PAT CONST_01       CE2     NE1     CD1     CG            0.02   0.0 0
PAT CONST_02       NE1     CE2     CD2     CG           -0.01   0.0 0
PAT CONST_03       CZ2     CE2     CD2     CG          179.99   0.0 0
PAT CONST_04       CZ3     CE3     CD2     CG         -179.98   0.0 0
PAT CONST_05       CE2     CD2     CG      CD1           0.03   0.0 0
PAT CONST_06       CE3     CD2     CG      CD1        -179.99   0.0 0
PAT CONST_07       CD2     CE2     NE1     CD1          -0.01   0.0 0
PAT CONST_08       CZ2     CE2     NE1     CD1         179.99   0.0 0
PAT CONST_09       NE1     CD1     CG      CD2          -0.03   0.0 0
PAT CONST_10       CH2     CZ2     CE2     CD2          -0.00   0.0 0
PAT CONST_11       CH2     CZ3     CE3     CD2           0.00   0.0 0
PAT CONST_12       CE3     CD2     CE2     NE1        -180.00   0.0 0
PAT CONST_13       CH2     CZ2     CE2     NE1         180.00   0.0 0
PAT CONST_14       CZ3     CE3     CD2     CE2          -0.00   0.0 0
PAT CONST_15       CZ3     CH2     CZ2     CE2          -0.00   0.0 0
PAT CONST_16       CZ2     CE2     CD2     CE3           0.00   0.0 0
PAT CONST_17       CZ2     CH2     CZ3     CE3          -0.00   0.0 0
PAT CONST_18       NE1     CD1     CG      CB         -179.98   0.0 0
PAT CONST_19       CE2     CD2     CG      CB          179.98   0.0 0
PAT CONST_20       CE3     CD2     CG      CB           -0.04   0.0 0
PAT CONST_21      HE1      NE1     CD1     CG         -179.98   0.0 0
PAT CONST_22      HE3      CE3     CD2     CG            0.02   0.0 0
PAT CONST_23      HD1      CD1     CG      CD2        -179.99   0.0 0
PAT CONST_24      HZ2      CZ2     CE2     CD2         180.00   0.0 0
PAT CONST_25      HZ3      CZ3     CE3     CD2        -180.00   0.0 0
PAT CONST_26      HH2      CH2     CZ2     CE2         180.00   0.0 0
PAT CONST_27       HXT     OXT     C       CA         -180.00   0.0 0
PAT Var_01         CD1     CG      CB      CA          -78.80  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
PAT chir_01   CA      C       CB      P     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
PAT plan-1     CB 0.020
PAT plan-1     CG 0.020
PAT plan-1    CD1 0.020
PAT plan-1    CD2 0.020
PAT plan-1    NE1 0.020
PAT plan-1    CE2 0.020
PAT plan-1    CE3 0.020
PAT plan-1    CZ2 0.020
PAT plan-1    CZ3 0.020
PAT plan-1    CH2 0.020
PAT plan-1    HD1 0.020
PAT plan-1    HE1 0.020
PAT plan-1    HE3 0.020
PAT plan-1    HZ2 0.020
PAT plan-1    HZ3 0.020
PAT plan-1    HH2 0.020
PAT plan-2     CA 0.020
PAT plan-2      C 0.020
PAT plan-2      O 0.020
PAT plan-2    OXT 0.020
PAT plan-2    HXT 0.020
