# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:04:47 2016
#
#   Inital geometry file: a 85 line input string
#   Ligand name: O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphoryl]-L-threonine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@@H](O[P](O)(=O)OCC[C@@H](O)CO)[C@H](N)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
28X        28X 'O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphoryl]-L-threonine' ligand 34 18 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_28X
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
28X         C      C   C      0    .       4.1203    0.7534    0.8088
28X         CA     C   CH1    0    .       2.7077    0.1704    1.1322
28X         N      N   NH2    0    .       1.7236    1.2255    1.2812
28X         CB     C   CH1    0    .       2.3562   -0.9111    0.0692
28X         OG1    O   O2     0    .       1.0860   -1.4594    0.3607
28X         P59    P   P      0    .      -0.0224   -1.5351   -0.8223
28X         O60    O   O      0    .      -1.2158   -2.2573   -0.3103
28X         O69    O   OP    -1    .       0.5803   -1.8018   -2.1408
28X         CG2    C   CH3    0    .       3.3949   -2.0245    0.1087
28X         O      O   O      0    .       4.2260    1.6573   -0.0699
28X         O61    O   O2     0    .      -0.4923    0.0672   -0.7628
28X         C62    C   CH2    0    .      -1.8395    0.3172   -0.9781
28X         C63    C   CH2    0    .      -2.5642    0.6814    0.3216
28X         C64    C   CH1    0    .      -3.9594    0.0816    0.3715
28X         O66    O   OH1    0    .      -3.9899   -1.3298    0.4882
28X         C67    C   CH2    0    .      -4.7269    0.6386    1.5799
28X         O68    O   OH1    0    .      -5.9997    0.0341    1.7223
28X         HA     H   HCH1   0    .       2.7692   -0.3589    2.1263
28X         H2     H   HNH2   0    .       1.8838    1.9191    0.5719
28X         HB     H   HCH1   0    .       2.3261   -0.4443   -0.9566
28X        HG21    H   HCH3   0    .       3.2883   -2.6911   -0.7795
28X        HG22    H   HCH3   0    .       4.4190   -1.5782    0.1181
28X        HG23    H   HCH3   0    .       3.2587   -2.6363    1.0316
28X         H64    H   HCH2   0    .      -1.9194    1.1883   -1.6905
28X         H65    H   HCH2   0    .      -2.3338   -0.5799   -1.4499
28X         H66    H   HCH2   0    .      -1.9699    0.3185    1.2008
28X         H67    H   HCH2   0    .      -2.6421    1.7948    0.4079
28X         H68    H   HCH1   0    .      -4.5274    0.3387   -0.5692
28X         H69    H   HOH1   0    .      -3.0905   -1.6865    0.3473
28X         H70    H   HCH2   0    .      -4.1338    0.4742    2.5185
28X         H71    H   HCH2   0    .      -4.9312    1.7324    1.4464
28X         H72    H   HOH1   0    .      -5.8750   -0.9129    1.5716
28X         H      H   HNH2   0    .       0.8009    0.8551    1.1487
28X         OXT    O   OC    -1    .       5.1090    0.2941    1.4535
#
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
_chem_comp_bond.value_dist_neutron
28X   N       CA    single        1.450 0.020     1.450
28X   O       C     deloc         1.265 0.020     1.265
28X   C       CA    single        1.562 0.020     1.562
28X   CA      CB    single        1.557 0.020     1.557
28X   O68     C67   single        1.416 0.020     1.416
28X   O60     P59   deloc         1.486 0.020     1.486
28X   C67     C64   single        1.536 0.020     1.536
28X   CB      OG1   single        1.414 0.020     1.414
28X   CB      CG2   single        1.523 0.020     1.523
28X   OG1     P59   single        1.623 0.020     1.623
28X   O66     C64   single        1.417 0.020     1.417
28X   P59     O69   deloc         1.474 0.020     1.474
28X   P59     O61   single        1.671 0.020     1.671
28X   C64     C63   single        1.519 0.020     1.519
28X   O61     C62   single        1.387 0.020     1.387
28X   C63     C62   single        1.532 0.020     1.532
28X   CA      HA    single        0.970 0.020     1.090
28X   N       H2    single        0.890 0.020     1.040
28X   CB      HB    single        0.970 0.020     1.090
28X   CG2    HG21   single        0.970 0.020     1.090
28X   CG2    HG22   single        0.970 0.020     1.090
28X   CG2    HG23   single        0.970 0.020     1.090
28X   C62     H64   single        0.970 0.020     1.090
28X   C62     H65   single        0.970 0.020     1.090
28X   C63     H66   single        0.970 0.020     1.090
28X   C63     H67   single        0.970 0.020     1.090
28X   C64     H68   single        0.970 0.020     1.090
28X   O66     H69   single        0.850 0.020     0.980
28X   C67     H70   single        0.970 0.020     1.090
28X   C67     H71   single        0.970 0.020     1.090
28X   O68     H72   single        0.850 0.020     0.980
28X   N       H     single        0.860 0.020     1.020
28X   C       OXT   deloc         1.267 0.020     1.267
#
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
28X   OXT     C       O           123.20 3.000
28X   OXT     C       CA          117.72 3.000
28X   O       C       CA          119.08 3.000
28X   HA      CA      CB          106.74 3.000
28X   HA      CA      N           106.73 3.000
28X   CB      CA      N           114.99 3.000
28X   HA      CA      C           107.96 3.000
28X   CB      CA      C           108.79 3.000
28X   N       CA      C           111.30 3.000
28X   H       N       H2          107.96 3.000
28X   H       N       CA          110.00 3.000
28X   H2      N       CA          108.75 3.000
28X   HB      CB      CG2         110.15 3.000
28X   HB      CB      OG1         108.92 3.000
28X   CG2     CB      OG1         108.89 3.000
28X   HB      CB      CA          109.86 3.000
28X   CG2     CB      CA          109.65 3.000
28X   OG1     CB      CA          109.35 3.000
28X   P59     OG1     CB          118.77 3.000
28X   O61     P59     O69         108.69 3.000
28X   O61     P59     O60         103.18 3.000
28X   O69     P59     O60         123.27 3.000
28X   O61     P59     OG1          96.98 3.000
28X   O69     P59     OG1         112.41 3.000
28X   O60     P59     OG1         108.67 3.000
28X  HG23     CG2    HG22         108.91 3.000
28X  HG23     CG2    HG21         108.62 3.000
28X  HG22     CG2    HG21         109.45 3.000
28X  HG23     CG2     CB          109.82 3.000
28X  HG22     CG2     CB          109.47 3.000
28X  HG21     CG2     CB          110.55 3.000
28X   C62     O61     P59         116.13 3.000
28X   H65     C62     H64         108.61 3.000
28X   H65     C62     C63         109.68 3.000
28X   H64     C62     C63         108.58 3.000
28X   H65     C62     O61         110.32 3.000
28X   H64     C62     O61         107.82 3.000
28X   C63     C62     O61         111.75 3.000
28X   H67     C63     H66         107.36 3.000
28X   H67     C63     C64         109.04 3.000
28X   H66     C63     C64         109.46 3.000
28X   H67     C63     C62         109.56 3.000
28X   H66     C63     C62         109.72 3.000
28X   C64     C63     C62         111.61 3.000
28X   H68     C64     C67         108.76 3.000
28X   H68     C64     O66         106.55 3.000
28X   C67     C64     O66         106.60 3.000
28X   H68     C64     C63         110.17 3.000
28X   O66     C64     C63         114.57 3.000
28X   C67     C64     C63         109.97 3.000
28X   H69     O66     C64         109.37 3.000
28X   H71     C67     H70         109.81 3.000
28X   H71     C67     O68         105.36 3.000
28X   H70     C67     O68         109.17 3.000
28X   H71     C67     C64         110.57 3.000
28X   H70     C67     C64         109.92 3.000
28X   O68     C67     C64         111.92 3.000
28X   H72     O68     C67         106.65 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
28X Var_01         O60     P59     OG1     CB          174.80  30.0 3
28X Var_02         C63     C62     O61     P59         105.87  30.0 3
28X Var_03         C64     C63     C62     O61        -141.86  30.0 1
#
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
28X chir_01   CA      N       C       CB    positiv
28X chir_02   CB      OG1     CA      CG2   negativ
28X chir_04   C64     O66     C67     C63   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
28X plan-1      C 0.020
28X plan-1     CA 0.020
28X plan-1      O 0.020
28X plan-1    OXT 0.020
