# 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 15:28:15 2012
#
#   Inital geometry file: a 53 line input string
#   Ligand name: O-[(R)-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
SVW        SVW 'O-[(R)-amino(hydroxy)phosphoryl]-L-serine' L-peptide 20 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SVW
#
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
SVW         N      N   NH2   .         -4.0532   -1.9403    1.1632
SVW         CA     C   CH1   .         -2.6493   -2.2382    1.3230
SVW         C      C   C     .         -2.1519   -3.3404    0.3987
SVW         O      O   O     .         -2.6334   -4.4648    0.2276
SVW         CB     C   CH2   .         -2.2895   -2.6299    2.7821
SVW         OG     O   O2    .         -1.7694   -1.5199    3.4532
SVW         O3     O   O     .         -1.6604    0.0723    5.4540
SVW         P1     P   P     .         -2.5434   -0.8015    4.6851
SVW         O4     O   OH1   .         -2.8270   -2.0898    5.6187
SVW         N2     N   NH2   .         -3.8940   -0.2143    4.1650
SVW         OXT    O   OH1   .         -1.0406   -3.0239   -0.3147
SVW        HBC1    H   HCH2  .         -1.4608   -3.3939    2.7387
SVW        HBC2    H   HCH2  .         -3.1774   -3.0535    3.3213
SVW        H4      H   HOH1  .         -2.2329   -2.1822    6.3594
SVW        H2N1    H   HNH2  .         -4.5447   -0.6970    3.6013
SVW        H2N2    H   HNH2  .         -4.1778    0.7101    4.3674
SVW        HXT     H   HOH1  .         -0.7868   -3.7753   -0.8783
SVW        HN1     H   HNH2  .         -4.6108   -2.7658    1.2798
SVW        HN2     H   HNH2  .         -4.2315   -1.5535    0.2563
SVW        HC      H   HCH1  .         -2.0551   -1.3052    1.0732
#
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
SVW   N      HN1    single        1.003 0.020
SVW   N      HN2    single        1.002 0.020
SVW   CA     HC     single        1.134 0.020
SVW   N       CA    single        1.444 0.020
SVW   CA      C     single        1.522 0.020
SVW   C       O     double        1.235 0.020
SVW   CA      CB    single        1.553 0.020
SVW   CB      OG    single        1.398 0.020
SVW   OG      P1    single        1.623 0.020
SVW   O3      P1    double        1.461 0.020
SVW   P1      O4    single        1.616 0.020
SVW   P1      N2    single        1.562 0.020
SVW   C       OXT   single        1.358 0.020
SVW   CB     HBC1   single        1.128 0.020
SVW   CB     HBC2   single        1.122 0.020
SVW   O4     H4     single        0.954 0.020
SVW   N2     H2N1   single        0.987 0.020
SVW   N2     H2N2   single        0.988 0.020
SVW   OXT    HXT    single        0.973 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
SVW  HN2      N      HN1          108.90 3.000
SVW  HN2      N       CA          110.66 3.000
SVW  HN1      N       CA          110.97 3.000
SVW  HC       CA      CB          107.04 3.000
SVW   CB      CA      C           108.19 3.000
SVW  HC       CA      C           106.91 3.000
SVW   CB      CA      N           112.41 3.000
SVW   C       CA      N           113.57 3.000
SVW  HC       CA      N           108.38 3.000
SVW   OXT     C       O           117.29 3.000
SVW   OXT     C       CA          114.69 3.000
SVW   O       C       CA          128.03 3.000
SVW  HBC2     CB     HBC1         110.13 3.000
SVW  HBC2     CB      OG          111.32 3.000
SVW  HBC1     CB      OG          106.44 3.000
SVW  HBC2     CB      CA          111.31 3.000
SVW  HBC1     CB      CA          107.75 3.000
SVW   OG      CB      CA          109.70 3.000
SVW   P1      OG      CB          122.60 3.000
SVW   N2      P1      O4          109.89 3.000
SVW   N2      P1      O3          118.23 3.000
SVW   O4      P1      O3          106.19 3.000
SVW   N2      P1      OG          109.03 3.000
SVW   O4      P1      OG           99.75 3.000
SVW   O3      P1      OG          112.09 3.000
SVW  H4       O4      P1          114.61 3.000
SVW  H2N2     N2     H2N1         112.66 3.000
SVW  H2N2     N2      P1          122.14 3.000
SVW  H2N1     N2      P1          125.20 3.000
SVW  HXT      OXT     C           109.74 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
SVW CONST_01       HXT     OXT     C       CA          180.00   0.0 0
SVW Var_01         O3      P1      OG      CB          163.93  30.0 3
SVW Var_02        H2N1     N2      P1      OG           47.32  30.0 3
SVW Var_03        HBC1     CB      OG      P1         -130.71  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
SVW chir_01   CA      N       C       CB    positiv
SVW chir_02   P1      O3      O4      N2    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
SVW plan-1     CA 0.020
SVW plan-1      C 0.020
SVW plan-1      O 0.020
SVW plan-1    OXT 0.020
SVW plan-1    HXT 0.020
