# 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 15:29:14 2012
#
#   Inital geometry file: a 71 line input string
#   Ligand name: O-{(R)-hydroxy[(1-methylethyl)amino]phosphoryl}-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)N[P@](O)(=O)OC[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
SVZ        SVZ 'O-{(R)-hydroxy[(1-methylethyl)amino]phosphoryl}-L-serine' L-peptide 29 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SVZ
#
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
SVZ         N      N   NH2   .         -0.1877    4.5862   -2.2452
SVZ         CA     C   CH1   .         -0.1668    3.7559   -1.0602
SVZ         C      C   C     .         -1.3623    4.0531   -0.1731
SVZ         O      O   O     .         -1.7588    5.1440    0.2398
SVZ         CB     C   CH2   .          1.1150    3.9022   -0.1940
SVZ         OG     O   O2    .          0.9320    3.3221    1.0639
SVZ         O4     O   O     .          1.6012    1.6957    2.9108
SVZ         P1     P   P     .          1.8217    2.0355    1.5091
SVZ         O2     O   OH1   .          3.2759    2.7207    1.3639
SVZ         N3     N   NH1   .          1.7034    0.9398    0.3931
SVZ         C5     C   CH1   .          0.8236   -0.1890    0.5737
SVZ         C7     C   CH3   .          1.5642   -1.5289    0.5865
SVZ         C6     C   CH3   .         -0.2818   -0.2649   -0.4858
SVZ         OXT    O   OH1   .         -2.0577    2.9432    0.1896
SVZ        HN1     H   HNH2  .         -0.4331    5.5327   -2.0218
SVZ        HN2     H   HNH2  .          0.7048    4.5672   -2.6980
SVZ        HA      H   HCH1  .         -0.2535    2.6817   -1.4096
SVZ        HBC1    H   HCH2  .          1.3236    4.9966   -0.0240
SVZ        HBC2    H   HCH2  .          1.9874    3.4304   -0.7229
SVZ        HOT     H   HOH1  .         -2.8067    3.1989    0.7537
SVZ        H2      H   HOH1  .          3.7149    2.9160    2.1881
SVZ        H3      H   HNH1  .          2.1816    0.9517   -0.4702
SVZ        H5      H   HCH1  .          0.3308   -0.0565    1.5896
SVZ        H7C1    H   HCH3  .          0.8318   -2.3447    0.7955
SVZ        H7C2    H   HCH3  .          2.0457   -1.7263   -0.4007
SVZ        H7C3    H   HCH3  .          2.3501   -1.5467    1.3787
SVZ        H6C1    H   HCH3  .         -0.9051    0.6631   -0.4935
SVZ        H6C2    H   HCH3  .         -0.9428   -1.1341   -0.2553
SVZ        H6C3    H   HCH3  .          0.1545   -0.4084   -1.5029
#
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
SVZ   N       CA    single        1.447 0.020
SVZ   CA      C     single        1.518 0.020
SVZ   C       O     double        1.232 0.020
SVZ   CA      CB    single        1.554 0.020
SVZ   CB      OG    single        1.397 0.020
SVZ   OG      P1    single        1.626 0.020
SVZ   O4      P1    double        1.459 0.020
SVZ   P1      O2    single        1.614 0.020
SVZ   P1      N3    single        1.568 0.020
SVZ   N3      C5    single        1.442 0.020
SVZ   C5      C7    single        1.531 0.020
SVZ   C5      C6    single        1.533 0.020
SVZ   C       OXT   single        1.359 0.020
SVZ   N      HN1    single        1.003 0.020
SVZ   N      HN2    single        1.001 0.020
SVZ   CA     HA     single        1.133 0.020
SVZ   CB     HBC1   single        1.127 0.020
SVZ   CB     HBC2   single        1.124 0.020
SVZ   OXT    HOT    single        0.972 0.020
SVZ   O2     H2     single        0.954 0.020
SVZ   N3     H3     single        0.987 0.020
SVZ   C5     H5     single        1.137 0.020
SVZ   C7     H7C1   single        1.116 0.020
SVZ   C7     H7C2   single        1.116 0.020
SVZ   C7     H7C3   single        1.116 0.020
SVZ   C6     H6C1   single        1.118 0.020
SVZ   C6     H6C2   single        1.116 0.020
SVZ   C6     H6C3   single        1.116 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
SVZ  HN2      N      HN1          109.68 3.000
SVZ  HN2      N       CA          110.29 3.000
SVZ  HN1      N       CA          111.26 3.000
SVZ  HA       CA      CB          108.92 3.000
SVZ  HA       CA      C           107.79 3.000
SVZ   CB      CA      C           107.78 3.000
SVZ  HA       CA      N           106.88 3.000
SVZ   CB      CA      N           114.48 3.000
SVZ   C       CA      N           110.79 3.000
SVZ   OXT     C       O           117.97 3.000
SVZ   OXT     C       CA          113.52 3.000
SVZ   O       C       CA          128.51 3.000
SVZ  HBC2     CB     HBC1         109.57 3.000
SVZ  HBC2     CB      OG          110.55 3.000
SVZ  HBC1     CB      OG          106.95 3.000
SVZ  HBC2     CB      CA          109.78 3.000
SVZ  HBC1     CB      CA          109.15 3.000
SVZ   OG      CB      CA          110.77 3.000
SVZ   P1      OG      CB          120.21 3.000
SVZ   N3      P1      O2          107.49 3.000
SVZ   N3      P1      O4          120.63 3.000
SVZ   O2      P1      O4          108.75 3.000
SVZ   N3      P1      OG          108.46 3.000
SVZ   O2      P1      OG           97.61 3.000
SVZ   O4      P1      OG          111.38 3.000
SVZ  H2       O2      P1          115.07 3.000
SVZ  H3       N3      C5          114.48 3.000
SVZ  H3       N3      P1          125.27 3.000
SVZ   C5      N3      P1          120.24 3.000
SVZ  H5       C5      C6          108.10 3.000
SVZ  H5       C5      C7          107.71 3.000
SVZ   C6      C5      C7          108.13 3.000
SVZ  H5       C5      N3          106.56 3.000
SVZ   C6      C5      N3          113.08 3.000
SVZ   C7      C5      N3          113.01 3.000
SVZ  H7C3     C7     H7C2         108.74 3.000
SVZ  H7C3     C7     H7C1         108.51 3.000
SVZ  H7C2     C7     H7C1         108.64 3.000
SVZ  H7C3     C7      C5          111.13 3.000
SVZ  H7C2     C7      C5          110.86 3.000
SVZ  H7C1     C7      C5          108.90 3.000
SVZ  H6C3     C6     H6C2         108.64 3.000
SVZ  H6C3     C6     H6C1         108.57 3.000
SVZ  H6C2     C6     H6C1         108.53 3.000
SVZ  H6C3     C6      C5          110.75 3.000
SVZ  H6C2     C6      C5          108.84 3.000
SVZ  H6C1     C6      C5          111.45 3.000
SVZ  HOT      OXT     C           109.53 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
SVZ CONST_01       HOT     OXT     C       CA         -180.00   0.0 0
SVZ Var_01         O4      P1      OG      CB          172.56  30.0 3
SVZ Var_02         C5      N3      P1      OG         -101.27  30.0 3
SVZ Var_03         C7      C5      N3      P1         -117.90  30.0 3
SVZ Var_04        HBC1     CB      OG      P1         -125.41  30.0 1
SVZ Var_05        H7C1     C7      C5      N3          176.36  30.0 3
SVZ Var_06        H6C1     C6      C5      N3          -58.00  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
SVZ chir_01   CA      N       C       CB    positiv
SVZ chir_02   P1      O4      O2      N3    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
SVZ plan-1     CA 0.020
SVZ plan-1      C 0.020
SVZ plan-1      O 0.020
SVZ plan-1    OXT 0.020
SVZ plan-1    HOT 0.020
