# 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 15:28:41 2012
#
#   Inital geometry file: a 77 line input string
#   Ligand name: O-[(R)-(dimethylamino)(ethoxy)phosphoryl]-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCO[P@@](=O)(OC[C@H](N)C(O)=O)N(C)C
#
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
SUN        SUN 'O-[(R)-(dimethylamino)(ethoxy)phosphoryl]-L-serine' L-peptide 32 15 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SUN
#
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
SUN         N      N   NH2   .          3.2751    4.0682    5.1214
SUN         CA     C   CH1   .          3.0179    2.7160    4.6881
SUN         CB     C   CH2   .          3.1780    2.5652    3.1517
SUN         OG     O   O2    .          1.9207    2.2435    2.6121
SUN         C      C   C     .          3.8960    1.6874    5.3906
SUN         O      O   O     .          5.0874    1.7807    5.6983
SUN         O1     O   O     .          3.1070    1.2691    0.5875
SUN         P1     P   P     .          1.8446    1.2456    1.3241
SUN         N1     N   NT    .          1.3089   -0.1656    1.7930
SUN         C2     C   CH3   .          1.4295   -1.2838    0.9128
SUN         C1     C   CH3   .          0.8560   -0.4364    3.1170
SUN         O2     O   O2    .          0.6900    2.0235    0.5078
SUN         C3     C   CH2   .         -0.5039    2.4264    1.1377
SUN         C4     C   CH3   .         -0.5866    3.9372    1.1949
SUN         OXT    O   OH1   .          3.2691    0.5219    5.7126
SUN        HN1     H   HNH2  .          3.1919    4.1423    6.1162
SUN        HN2     H   HNH2  .          4.1883    4.3711    4.8417
SUN        HA      H   HCH1  .          1.9439    2.4622    4.9442
SUN        HBC1    H   HCH2  .          3.9370    1.7780    2.8924
SUN        HBC2    H   HCH2  .          3.4892    3.5589    2.7179
SUN        HOT     H   HOH1  .          3.8960   -0.0751    6.1546
SUN        H2C1    H   HCH3  .          2.0308   -2.1139    1.3812
SUN        H2C2    H   HCH3  .          1.9457   -0.9525   -0.0302
SUN        H2C3    H   HCH3  .          0.4202   -1.7143    0.6557
SUN        H1C1    H   HCH3  .          0.0460   -1.2185    3.1232
SUN        H1C2    H   HCH3  .          0.4609    0.5094    3.5774
SUN        H1C3    H   HCH3  .          1.6956   -0.8147    3.7684
SUN        H3C1    H   HCH2  .         -1.3519    2.0227    0.5148
SUN        H3C2    H   HCH2  .         -0.5610    1.9853    2.1706
SUN        H4C1    H   HCH3  .         -1.5947    4.2392    1.5662
SUN        H4C2    H   HCH3  .          0.1927    4.3490    1.8809
SUN        H4C3    H   HCH3  .         -0.4253    4.3679    0.1780
#
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
SUN   N       CA    single        1.443 0.020
SUN   N      HN1    single        1.001 0.020
SUN   N      HN2    single        1.002 0.020
SUN   CA      CB    single        1.552 0.020
SUN   CA      C     single        1.524 0.020
SUN   CA     HA     single        1.133 0.020
SUN   CB      OG    single        1.406 0.020
SUN   CB     HBC1   single        1.124 0.020
SUN   CB     HBC2   single        1.128 0.020
SUN   OG      P1    single        1.631 0.020
SUN   C       O     double        1.234 0.020
SUN   C       OXT   single        1.362 0.020
SUN   O1      P1    double        1.462 0.020
SUN   P1      N1    single        1.581 0.020
SUN   P1      O2    single        1.614 0.020
SUN   N1      C2    single        1.428 0.020
SUN   N1      C1    single        1.425 0.020
SUN   C2     H2C1   single        1.127 0.020
SUN   C2     H2C2   single        1.125 0.020
SUN   C2     H2C3   single        1.127 0.020
SUN   C1     H1C1   single        1.126 0.020
SUN   C1     H1C2   single        1.124 0.020
SUN   C1     H1C3   single        1.128 0.020
SUN   O2      C3    single        1.409 0.020
SUN   C3      C4    single        1.514 0.020
SUN   C3     H3C1   single        1.127 0.020
SUN   C3     H3C2   single        1.125 0.020
SUN   C4     H4C1   single        1.116 0.020
SUN   C4     H4C2   single        1.117 0.020
SUN   C4     H4C3   single        1.116 0.020
SUN   OXT    HOT    single        0.972 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
SUN  HN2      N      HN1          109.32 3.000
SUN  HN2      N       CA          111.22 3.000
SUN  HN1      N       CA          110.67 3.000
SUN  HA       CA      C           106.91 3.000
SUN  HA       CA      CB          107.45 3.000
SUN   C       CA      CB          109.35 3.000
SUN  HA       CA      N           108.12 3.000
SUN   C       CA      N           113.04 3.000
SUN   CB      CA      N           111.71 3.000
SUN  HBC2     CB     HBC1         110.00 3.000
SUN  HBC2     CB      OG          107.50 3.000
SUN  HBC1     CB      OG          110.80 3.000
SUN  HBC2     CB      CA          108.88 3.000
SUN  HBC1     CB      CA          111.48 3.000
SUN   OG      CB      CA          108.06 3.000
SUN   P1      OG      CB          119.01 3.000
SUN   OXT     C       O           116.75 3.000
SUN   OXT     C       CA          114.92 3.000
SUN   O       C       CA          128.33 3.000
SUN   O2      P1      N1          109.75 3.000
SUN   O2      P1      O1          110.81 3.000
SUN   N1      P1      O1          117.16 3.000
SUN   O2      P1      OG           97.93 3.000
SUN   N1      P1      OG          109.13 3.000
SUN   O1      P1      OG          110.35 3.000
SUN   C1      N1      C2          116.78 3.000
SUN   C1      N1      P1          123.57 3.000
SUN   C2      N1      P1          119.18 3.000
SUN  H2C3     C2     H2C2         109.40 3.000
SUN  H2C3     C2     H2C1         106.93 3.000
SUN  H2C2     C2     H2C1         108.69 3.000
SUN  H2C3     C2      N1          111.35 3.000
SUN  H2C2     C2      N1          108.96 3.000
SUN  H2C1     C2      N1          111.44 3.000
SUN  H1C3     C1     H1C2         107.90 3.000
SUN  H1C3     C1     H1C1         107.41 3.000
SUN  H1C2     C1     H1C1         109.23 3.000
SUN  H1C3     C1      N1          111.32 3.000
SUN  H1C2     C1      N1          109.42 3.000
SUN  H1C1     C1      N1          111.45 3.000
SUN   C3      O2      P1          121.20 3.000
SUN  H3C2     C3     H3C1         109.20 3.000
SUN  H3C2     C3      C4          110.73 3.000
SUN  H3C1     C3      C4          109.70 3.000
SUN  H3C2     C3      O2          109.97 3.000
SUN  H3C1     C3      O2          106.75 3.000
SUN   C4      C3      O2          110.40 3.000
SUN  H4C3     C4     H4C2         108.45 3.000
SUN  H4C3     C4     H4C1         109.23 3.000
SUN  H4C2     C4     H4C1         109.03 3.000
SUN  H4C3     C4      C3          110.05 3.000
SUN  H4C2     C4      C3          110.67 3.000
SUN  H4C1     C4      C3          109.39 3.000
SUN  HOT      OXT     C           109.65 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
SUN CONST_01       HOT     OXT     C       CA         -180.00   0.0 0
SUN Var_01         O1      P1      OG      CB          -23.59  30.0 3
SUN Var_02         C2      N1      P1      OG         -166.46  30.0 3
SUN Var_03         C4      C3      O2      P1          113.56  30.0 3
SUN Var_04        HBC1     CB      OG      P1          -23.19  30.0 1
SUN Var_05        H2C1     C2      N1      P1          121.27  30.0 3
SUN Var_06        H1C1     C1      N1      P1          148.80  30.0 3
SUN Var_07        H4C1     C4      C3      O2          172.26  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
SUN chir_01   CA      N       CB      C     negativ
SUN chir_02   P1      O1      N1      O2    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
SUN plan-1     CA 0.020
SUN plan-1      C 0.020
SUN plan-1      O 0.020
SUN plan-1    OXT 0.020
SUN plan-1    HOT 0.020
