# 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 15:25:10 2012
#
#   Inital geometry file: a 83 line input string
#   Ligand name: alpha-methyl-O-phosphono-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@](N)(Cc1ccc(O[P](O)(O)=O)cc1)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
PTM        PTM 'alpha-methyl-O-phosphono-L-tyrosine' L-peptide 32 18 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_PTM
#
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
PTM         N      N   NH2   .          0.8711   -0.1287   -1.8353
PTM         CA     C   CT    .          0.5952    1.3033   -1.6853
PTM         CH3    C   CH3   .          1.7315    2.1949   -2.2160
PTM         C      C   C     .          0.4696    1.5810   -0.1818
PTM         O      O   O     .         -0.5244    1.5555    0.5458
PTM         CB     C   CH2   .         -0.7522    1.6414   -2.3859
PTM         CG     C   CR6   .         -0.9797    3.0768   -2.7180
PTM         CD1    C   CR16  .         -1.2865    4.0056   -1.7147
PTM         CD2    C   CR16  .         -0.9036    3.5119   -4.0492
PTM         CE1    C   CR16  .         -1.5029    5.3457   -2.0230
PTM         CE2    C   CR16  .         -1.1159    4.8462   -4.3799
PTM         CZ     C   CR6   .         -1.4177    5.7661   -3.3607
PTM         OH     O   O2    .         -1.6307    7.0864   -3.6759
PTM         P      P   P     .         -0.4897    8.2219   -3.5727
PTM         O1P    O   O     .          0.3333    8.3300   -2.3850
PTM         O2P    O   OH1   .          0.3815    7.9441   -4.8759
PTM         O3P    O   OH1   .         -1.4270    9.4180   -4.0163
PTM         OXT    O   OH1   .          1.6536    1.8986    0.4144
PTM        H       H   HNH2  .          1.6767   -0.3770   -1.2937
PTM        H2      H   HNH2  .          1.0346   -0.3416   -2.7996
PTM        HC31    H   HCH3  .          2.7257    1.7714   -1.9334
PTM        HC32    H   HCH3  .          1.6497    3.2205   -1.7835
PTM        HC33    H   HCH3  .          1.6646    2.2722   -3.3273
PTM        HB2     H   HCH2  .         -0.8142    1.0476   -3.3383
PTM        HB3     H   HCH2  .         -1.5854    1.2828   -1.7207
PTM        HD1     H   HCR6  .         -1.3512    3.6697   -0.6653
PTM        HD2     H   HCR6  .         -0.6659    2.7913   -4.8471
PTM        HE1     H   HCR6  .         -1.7392    6.0674   -1.2272
PTM        HE2     H   HCR6  .         -1.0506    5.1817   -5.4255
PTM        H2P     H   HOH1  .          1.3168    8.1219   -4.8163
PTM        H3P     H   HOH1  .         -2.1918    9.1942   -4.5444
PTM        HXT     H   HOH1  .          1.5096    2.0622    1.3617
#
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
PTM   N       CA    single        1.466 0.020
PTM   N      H      single        1.002 0.020
PTM   N      H2     single        1.001 0.020
PTM   CA      CH3   single        1.539 0.020
PTM   CA      C     single        1.534 0.020
PTM   CA      CB    single        1.556 0.020
PTM   CH3    HC31   single        1.117 0.020
PTM   CH3    HC32   single        1.116 0.020
PTM   CH3    HC33   single        1.116 0.020
PTM   C       O     double        1.232 0.020
PTM   C       OXT   single        1.363 0.020
PTM   CB      CG    single        1.491 0.020
PTM   CB     HB2    single        1.124 0.020
PTM   CB     HB3    single        1.125 0.020
PTM   CG      CD1   aromatic      1.401 0.020
PTM   CG      CD2   aromatic      1.403 0.020
PTM   CD1     CE1   aromatic      1.392 0.020
PTM   CD1    HD1    single        1.104 0.020
PTM   CD2     CE2   aromatic      1.391 0.020
PTM   CD2    HD2    single        1.101 0.020
PTM   CE1     CZ    aromatic      1.405 0.020
PTM   CE1    HE1    single        1.100 0.020
PTM   CE2     CZ    aromatic      1.406 0.020
PTM   CE2    HE2    single        1.100 0.020
PTM   CZ      OH    single        1.374 0.020
PTM   OH      P     single        1.613 0.020
PTM   P       O1P   double        1.449 0.020
PTM   P       O2P   single        1.592 0.020
PTM   P       O3P   single        1.583 0.020
PTM   O2P    H2P    single        0.954 0.020
PTM   O3P    H3P    single        0.956 0.020
PTM   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
PTM  H2       N      H            109.67 3.000
PTM  H2       N       CA          109.70 3.000
PTM  H        N       CA          109.76 3.000
PTM   CB      CA      C           109.34 3.000
PTM   CB      CA      CH3         110.99 3.000
PTM   C       CA      CH3         107.07 3.000
PTM   CB      CA      N           109.22 3.000
PTM   C       CA      N           107.01 3.000
PTM   CH3     CA      N           113.06 3.000
PTM  HC33     CH3    HC32         108.53 3.000
PTM  HC33     CH3    HC31         109.37 3.000
PTM  HC32     CH3    HC31         108.40 3.000
PTM  HC33     CH3     CA          109.84 3.000
PTM  HC32     CH3     CA          110.16 3.000
PTM  HC31     CH3     CA          110.51 3.000
PTM   OXT     C       O           116.57 3.000
PTM   OXT     C       CA          113.56 3.000
PTM   O       C       CA          129.87 3.000
PTM  HB3      CB     HB2          106.97 3.000
PTM  HB3      CB      CG          109.00 3.000
PTM  HB2      CB      CG          108.15 3.000
PTM  HB3      CB      CA          107.81 3.000
PTM  HB2      CB      CA          108.33 3.000
PTM   CG      CB      CA          116.21 3.000
PTM   CD2     CG      CD1         119.07 3.000
PTM   CD2     CG      CB          120.12 3.000
PTM   CD1     CG      CB          120.81 3.000
PTM  HD1      CD1     CE1         119.63 3.000
PTM  HD1      CD1     CG          119.47 3.000
PTM   CE1     CD1     CG          120.90 3.000
PTM  HD2      CD2     CE2         119.24 3.000
PTM  HD2      CD2     CG          119.77 3.000
PTM   CE2     CD2     CG          120.99 3.000
PTM  HE1      CE1     CZ          120.37 3.000
PTM  HE1      CE1     CD1         120.31 3.000
PTM   CZ      CE1     CD1         119.31 3.000
PTM  HE2      CE2     CZ          120.16 3.000
PTM  HE2      CE2     CD2         120.63 3.000
PTM   CZ      CE2     CD2         119.22 3.000
PTM   OH      CZ      CE2         119.72 3.000
PTM   OH      CZ      CE1         119.78 3.000
PTM   CE2     CZ      CE1         120.50 3.000
PTM   P       OH      CZ          123.51 3.000
PTM   O3P     P       O2P         103.09 3.000
PTM   O3P     P       O1P         120.64 3.000
PTM   O2P     P       O1P         111.91 3.000
PTM   O3P     P       OH           95.46 3.000
PTM   O2P     P       OH          102.23 3.000
PTM   O1P     P       OH          120.45 3.000
PTM  H2P      O2P     P           116.93 3.000
PTM  H3P      O3P     P           116.85 3.000
PTM  HXT      OXT     C           109.68 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
PTM CONST_01       CZ      CE1     CD1     CG            0.30   0.0 0
PTM CONST_02       CZ      CE2     CD2     CG           -0.33   0.0 0
PTM CONST_03       CE2     CD2     CG      CD1           0.57   0.0 0
PTM CONST_04       CE2     CZ      CE1     CD1          -0.06   0.0 0
PTM CONST_05       CE1     CD1     CG      CD2          -0.56   0.0 0
PTM CONST_06       CE1     CZ      CE2     CD2           0.07   0.0 0
PTM CONST_07       CE1     CD1     CG      CB         -179.82   0.0 0
PTM CONST_08       CE2     CD2     CG      CB          179.84   0.0 0
PTM CONST_09       OH      CZ      CE1     CD1         179.94   0.0 0
PTM CONST_10       OH      CZ      CE2     CD2        -179.93   0.0 0
PTM CONST_11      HE1      CE1     CD1     CG         -179.75   0.0 0
PTM CONST_12      HE2      CE2     CD2     CG          179.74   0.0 0
PTM CONST_13      HD2      CD2     CG      CD1        -179.85   0.0 0
PTM CONST_14      HD1      CD1     CG      CD2         179.81   0.0 0
PTM CONST_15       HXT     OXT     C       CA         -179.97   0.0 0
PTM Var_01         CD1     CG      CB      CA          -73.80  30.0 2
PTM Var_02         O1P     P       OH      CZ          -47.65  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
PTM chir_01   CA      CH3     C       CB    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
PTM plan-1     CB 0.020
PTM plan-1     CG 0.020
PTM plan-1    CD1 0.020
PTM plan-1    CD2 0.020
PTM plan-1    CE1 0.020
PTM plan-1    CE2 0.020
PTM plan-1     CZ 0.020
PTM plan-1     OH 0.020
PTM plan-1    HD1 0.020
PTM plan-1    HD2 0.020
PTM plan-1    HE1 0.020
PTM plan-1    HE2 0.020
PTM plan-2     CA 0.020
PTM plan-2      C 0.020
PTM plan-2      O 0.020
PTM plan-2    OXT 0.020
PTM plan-2    HXT 0.020
