# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:45:29 2016
#
#   Inital geometry file: a 53 line input string
#   Ligand name: (3S)-3-(phosphonooxy)-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@@H](O)O[P](O)(O)=O)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
FGP        FGP '(3S)-3-(phosphonooxy)-L-serine' L-peptide 17 12 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_FGP
#
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
FGP         N      N   NH2    0    .       1.3493    1.7927    0.3428
FGP         CA     C   CH1    0    .       1.6514    0.3841    0.5453
FGP         CB     C   CH1    0    .       0.4979   -0.5447    0.0192
FGP         OG1    O   OH1    0    .       0.8271   -1.9119    0.2693
FGP         OG2    O   O2     0    .      -0.6557   -0.3335    0.7289
FGP         C      C   C      0    .       3.0434    0.0028   -0.0155
FGP         O      O   O      0    .       3.3704    0.3043   -1.2055
FGP         P      P   P      0    .      -2.0169    0.3583   -0.0661
FGP         O1P    O   O      0    .      -1.6109    1.8080   -0.1809
FGP         O2P    O   OP    -1    .      -2.1135   -0.3794   -1.3756
FGP         O3P    O   OP    -1    .      -3.1307    0.0766    0.9121
FGP         OXT    O   OC    -1    .       3.8751   -0.5674    0.7634
FGP         HN1    H   HNH2   0    .       1.5783    2.0267   -0.6069
FGP         HN2    H   HNH2   0    .       0.3446    1.9188    0.4469
FGP         HA     H   HCH1   0    .       1.6938    0.2207    1.6626
FGP         HB     H   HCH1   0    .       0.3504   -0.4550   -1.0918
FGP         HOG    H   HOH1   0    .       0.6295   -2.0669    1.1979
#
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
FGP   N       CA    single        1.455 0.020     1.455
FGP   N       HN1   single        0.890 0.020     1.040
FGP   N       HN2   single        0.890 0.020     1.040
FGP   CA      CB    single        1.572 0.020     1.572
FGP   CA      C     single        1.548 0.020     1.548
FGP   CA      HA    single        0.970 0.020     1.090
FGP   CB      OG1   single        1.428 0.020     1.428
FGP   CB      OG2   single        1.371 0.020     1.371
FGP   CB      HB    single        0.970 0.020     1.090
FGP   OG1     HOG   single        0.850 0.020     0.980
FGP   OG2     P     single        1.721 0.020     1.721
FGP   C       O     deloc         1.270 0.020     1.270
FGP   C       OXT   deloc         1.274 0.020     1.274
FGP   P       O1P   deloc         1.510 0.020     1.510
FGP   P       O2P   deloc         1.506 0.020     1.506
FGP   P       O3P   deloc         1.509 0.020     1.509
#
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
FGP   HN2     N       HN1         107.03 3.000
FGP   HN2     N       CA          108.10 3.000
FGP   HN1     N       CA          108.04 3.000
FGP   HA      CA      C           106.78 3.000
FGP   HA      CA      CB          105.85 3.000
FGP   C       CA      CB          113.14 3.000
FGP   HA      CA      N           106.59 3.000
FGP   C       CA      N           112.01 3.000
FGP   CB      CA      N           111.91 3.000
FGP   HB      CB      OG2         112.89 3.000
FGP   HB      CB      OG1         106.24 3.000
FGP   OG2     CB      OG1         104.52 3.000
FGP   HB      CB      CA          112.32 3.000
FGP   OG2     CB      CA          110.69 3.000
FGP   OG1     CB      CA          109.75 3.000
FGP   HOG     OG1     CB          106.02 3.000
FGP   P       OG2     CB          119.22 3.000
FGP   OXT     C       O           120.72 3.000
FGP   OXT     C       CA          118.40 3.000
FGP   O       C       CA          120.81 3.000
FGP   O3P     P       O2P         115.14 3.000
FGP   O3P     P       O1P         115.28 3.000
FGP   O2P     P       O1P         114.92 3.000
FGP   O3P     P       OG2         102.08 3.000
FGP   O2P     P       OG2         104.80 3.000
FGP   O1P     P       OG2         102.03 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
FGP Var_01         O1P     P       OG2     CB          -75.10  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
FGP chir_01   CA      N       CB      C     negativ
FGP chir_02   CB      OG1     OG2     CA    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
FGP plan-1     CA 0.020
FGP plan-1      C 0.020
FGP plan-1      O 0.020
FGP plan-1    OXT 0.020
