# 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 15:28:08 2012
#
#   Inital geometry file: a 53 line input string
#   Ligand name: O-[(S)-amino(hydroxy)phosphoryl]-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CO[P@](N)(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
SVV        SVV 'O-[(S)-amino(hydroxy)phosphoryl]-L-serine' L-peptide 20 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SVV
#
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
SVV         N      N   NH2   .         -0.3236   -2.3391   -1.4100
SVV         CA     C   CH1   .         -0.2799   -2.1555    0.0176
SVV         C      C   C     .         -1.4039   -2.8431    0.7873
SVV         O      O   O     .         -1.8726   -2.5701    1.8980
SVV         CB     C   CH2   .         -0.2436   -0.6575    0.4178
SVV         OG     O   O2    .          0.5406   -0.5437    1.5758
SVV         O3     O   OH1   .         -0.2111    1.7660    1.7474
SVV         P1     P   P     .          0.1271    0.5269    2.7265
SVV         O2     O   O     .          1.2541    0.9288    3.5631
SVV         N4     N   NH2   .         -1.1779    0.0256    3.4210
SVV         OXT    O   OH1   .         -1.9563   -3.9057    0.1428
SVV        HBC1    H   HCH2  .         -1.2807   -0.2698    0.6058
SVV        HA2     H   HCH2  .          0.2495   -0.0610   -0.4014
SVV        H3      H   HOH1  .          0.2826    2.5632    1.9226
SVV        H4N1    H   HNH2  .         -1.2934    0.0287    4.4012
SVV        H4N2    H   HNH2  .         -1.9885   -0.2819    2.9429
SVV        HA      H   HOH1  .         -2.6622   -4.2952    0.6858
SVV        HN1     H   HNH2  .         -1.0936   -1.8533   -1.8236
SVV        HN2     H   HNH2  .         -0.3675   -3.3118   -1.6423
SVV        HC      H   HCH1  .          0.6798   -2.6306    0.3967
#
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
SVV   N       CA    single        1.440 0.020
SVV   CA      C     single        1.526 0.020
SVV   C       O     double        1.236 0.020
SVV   CA      CB    single        1.551 0.020
SVV   CB      OG    single        1.403 0.020
SVV   OG      P1    single        1.625 0.020
SVV   O3      P1    single        1.615 0.020
SVV   P1      O2    double        1.460 0.020
SVV   P1      N4    single        1.561 0.020
SVV   C       OXT   single        1.360 0.020
SVV   CB     HBC1   single        1.123 0.020
SVV   CB     HA2    single        1.127 0.020
SVV   O3     H3     single        0.954 0.020
SVV   N4     H4N1   single        0.987 0.020
SVV   N4     H4N2   single        0.990 0.020
SVV   OXT    HA     single        0.972 0.020
SVV   N      HN1    single        1.000 0.020
SVV   N      HN2    single        1.001 0.020
SVV   CA     HC     single        1.136 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
SVV  HN2      N      HN1          110.02 3.000
SVV  HN2      N       CA          110.81 3.000
SVV  HN1      N       CA          111.81 3.000
SVV  HC       CA      CB          107.34 3.000
SVV  HC       CA      C           105.40 3.000
SVV   CB      CA      C           108.80 3.000
SVV  HC       CA      N           107.65 3.000
SVV   CB      CA      N           112.31 3.000
SVV   C       CA      N           114.85 3.000
SVV   OXT     C       O           116.38 3.000
SVV   OXT     C       CA          114.34 3.000
SVV   O       C       CA          129.27 3.000
SVV  HA2      CB     HBC1         110.07 3.000
SVV  HA2      CB      OG          108.21 3.000
SVV  HBC1     CB      OG          110.48 3.000
SVV  HA2      CB      CA          109.51 3.000
SVV  HBC1     CB      CA          110.80 3.000
SVV   OG      CB      CA          107.72 3.000
SVV   P1      OG      CB          119.71 3.000
SVV  H3       O3      P1          114.92 3.000
SVV   N4      P1      O2          118.61 3.000
SVV   N4      P1      O3          109.94 3.000
SVV   O2      P1      O3          107.33 3.000
SVV   N4      P1      OG          108.43 3.000
SVV   O2      P1      OG          113.00 3.000
SVV   O3      P1      OG           97.44 3.000
SVV  H4N2     N4     H4N1         112.63 3.000
SVV  H4N2     N4      P1          124.71 3.000
SVV  H4N1     N4      P1          122.60 3.000
SVV  HA       OXT     C           110.08 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
SVV CONST_01       HA      OXT     C       CA          180.00   0.0 0
SVV Var_01         O3      P1      OG      CB          -44.02  30.0 3
SVV Var_02        H4N1     N4      P1      OG          134.96  30.0 3
SVV Var_03        HBC1     CB      OG      P1          -22.02  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
SVV chir_01   CA      N       C       CB    positiv
SVV chir_02   P1      O3      O2      N4    both
#
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
SVV plan-1     CA 0.020
SVV plan-1      C 0.020
SVV plan-1      O 0.020
SVV plan-1    OXT 0.020
SVV plan-1     HA 0.020
