# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 22:00:10 2016
#
#   Inital geometry file: a 78 line input string
#   Ligand name: (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1)O[S](O)(=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
XPR        XPR '(2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid' L-peptide 30 17 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_XPR
#
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
XPR         N      N   NH1    0    .       2.2057   -0.2059    1.3984
XPR         CD     C   CH1    0    .       1.2959   -1.2481    0.8998
XPR         CG     C   CH1    0    .       1.6501   -1.5180   -0.5900
XPR         CB     C   CH2    0    .       3.1139   -1.0784   -0.7035
XPR         CA     C   CH1    0    .       3.4419   -0.3406    0.6173
XPR         C14    C   CH2    0    .      -0.1862   -1.0700    1.2094
XPR         C13    C   CH1    0    .      -1.0572   -0.4447    0.1181
XPR         C12    C   CH2    0    .      -0.6947   -0.9913   -1.2629
XPR         C11    C   CH2    0    .       0.7669   -0.7499   -1.5503
XPR         O2     O   OC2    0    .      -2.3869   -0.7651    0.4229
XPR         S      S   S      0    .      -3.7419    0.1398   -0.1198
XPR         OS1    O   OS     0    .      -3.4965    1.4246    0.3661
XPR         OS2    O   OS    -1    .      -3.6902    0.0130   -1.5113
XPR         OS3    O   OS     0    .      -4.7877   -0.5502    0.5003
XPR         C      C   C      0    .       4.1935    0.9843    0.3154
XPR         O      O   O      0    .       3.5427    2.0624    0.2324
XPR         HD2    H   HCH1   0    .       1.6132   -2.1822    1.4639
XPR         HG2    H   HCH1   0    .       1.5454   -2.6142   -0.7968
XPR         HB2    H   HCH2   0    .       3.7860   -1.9604   -0.8304
XPR         HB3    H   HCH2   0    .       3.2707   -0.3981   -1.5752
XPR         HA     H   HCH1   0    .       4.1358   -0.9852    1.2278
XPR         H25    H   HCH2   0    .      -0.6104   -2.0882    1.4241
XPR         H26    H   HCH2   0    .      -0.3116   -0.4628    2.1439
XPR         H27    H   HCH1   0    .      -0.9287    0.6767    0.1224
XPR         H28    H   HCH2   0    .      -0.9244   -2.0872   -1.2956
XPR         H29    H   HCH2   0    .      -1.3414   -0.4906   -2.0307
XPR         H30    H   HCH2   0    .       0.9908    0.3475   -1.4667
XPR         H31    H   HCH2   0    .       1.0054   -1.0612   -2.6012
XPR         H      H   HNH1   0    .       1.8160    0.7097    1.2437
XPR         OXT    O   OC    -1    .       5.4466    0.9009    0.1547
#
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
XPR   N       CD    single        1.471 0.020     1.471
XPR   N       CA    single        1.468 0.020     1.468
XPR   CD      CG    single        1.555 0.020     1.555
XPR   CD      C14   single        1.525 0.020     1.525
XPR   CD      HD2   single        0.970 0.020     1.090
XPR   CG      CB    single        1.533 0.020     1.533
XPR   CG      C11   single        1.514 0.020     1.514
XPR   CG      HG2   single        0.970 0.020     1.090
XPR   CB      CA    single        1.548 0.020     1.548
XPR   CB      HB2   single        0.970 0.020     1.090
XPR   CB      HB3   single        0.970 0.020     1.090
XPR   CA      C     single        1.553 0.020     1.553
XPR   CA      HA    single        0.970 0.020     1.090
XPR   C14     C13   single        1.530 0.020     1.530
XPR   C14     H25   single        0.970 0.020     1.090
XPR   C14     H26   single        0.970 0.020     1.090
XPR   C13     C12   single        1.529 0.020     1.529
XPR   C13     O2    single        1.401 0.020     1.401
XPR   C13     H27   single        0.970 0.020     1.090
XPR   C12     C11   single        1.509 0.020     1.509
XPR   C12     H28   single        0.970 0.020     1.090
XPR   C12     H29   single        0.970 0.020     1.090
XPR   C11     H30   single        0.970 0.020     1.090
XPR   C11     H31   single        0.970 0.020     1.090
XPR   O2      S     single        1.717 0.020     1.717
XPR   S       OS1   deloc         1.395 0.020     1.395
XPR   S       OS2   deloc         1.398 0.020     1.398
XPR   S       OS3   deloc         1.398 0.020     1.398
XPR   C       O     deloc         1.262 0.020     1.262
XPR   N       H     single        0.860 0.020     1.020
XPR   C       OXT   deloc         1.266 0.020     1.266
#
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
XPR   H       N       CA          109.11 3.000
XPR   H       N       CD          110.66 3.000
XPR   CA      N       CD          105.99 3.000
XPR   HD2     CD      C14         105.47 3.000
XPR   HD2     CD      CG          105.62 3.000
XPR   C14     CD      CG          115.86 3.000
XPR   HD2     CD      N           103.98 3.000
XPR   C14     CD      N           116.73 3.000
XPR   CG      CD      N           107.88 3.000
XPR   HG2     CG      C11         108.95 3.000
XPR   HG2     CG      CB          110.87 3.000
XPR   C11     CG      CB          111.39 3.000
XPR   HG2     CG      CD          108.99 3.000
XPR   C11     CG      CD          112.76 3.000
XPR   CB      CG      CD          103.81 3.000
XPR   HB3     CB      HB2         107.95 3.000
XPR   HB3     CB      CA          110.23 3.000
XPR   HB2     CB      CA          110.24 3.000
XPR   HB3     CB      CG          111.51 3.000
XPR   HB2     CB      CG          110.91 3.000
XPR   CA      CB      CG          106.01 3.000
XPR   HA      CA      C           107.18 3.000
XPR   HA      CA      CB          108.67 3.000
XPR   C       CA      CB          110.08 3.000
XPR   HA      CA      N           106.42 3.000
XPR   C       CA      N           115.63 3.000
XPR   CB      CA      N           108.62 3.000
XPR   H26     C14     H25         106.80 3.000
XPR   H26     C14     C13         108.02 3.000
XPR   H25     C14     C13         106.96 3.000
XPR   H26     C14     CD          109.95 3.000
XPR   H25     C14     CD          107.46 3.000
XPR   C13     C14     CD          117.16 3.000
XPR   H27     C13     O2          109.54 3.000
XPR   H27     C13     C12         109.37 3.000
XPR   O2      C13     C12         109.86 3.000
XPR   H27     C13     C14         109.79 3.000
XPR   O2      C13     C14         106.96 3.000
XPR   C12     C13     C14         111.29 3.000
XPR   H29     C12     H28         107.37 3.000
XPR   H29     C12     C11         110.89 3.000
XPR   H28     C12     C11         110.46 3.000
XPR   H29     C12     C13         108.78 3.000
XPR   H28     C12     C13         109.12 3.000
XPR   C11     C12     C13         110.15 3.000
XPR   H31     C11     H30         107.37 3.000
XPR   H31     C11     C12         109.87 3.000
XPR   H30     C11     C12         109.59 3.000
XPR   H31     C11     CG          109.23 3.000
XPR   H30     C11     CG          109.40 3.000
XPR   C12     C11     CG          111.29 3.000
XPR   S       O2      C13         124.02 3.000
XPR   OS3     S       OS2         115.11 3.000
XPR   OS3     S       OS1         115.57 3.000
XPR   OS2     S       OS1         115.06 3.000
XPR   OS3     S       O2          100.95 3.000
XPR   OS2     S       O2          103.74 3.000
XPR   OS1     S       O2          103.67 3.000
XPR   OXT     C       O           123.94 3.000
XPR   OXT     C       CA          116.59 3.000
XPR   O       C       CA          119.47 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
XPR Var_01         C13     C12     C11     CG           64.38  30.0 1
XPR Var_02         OS1     S       O2      C13         -57.40  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
XPR chir_01   CD      N       CG      C14   positiv
XPR chir_02   CG      C11     CB      CD    negativ
XPR chir_03   CA      N       CB      C     negativ
XPR chir_04   C13     O2      C14     C12   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
XPR plan-1     CA 0.020
XPR plan-1      C 0.020
XPR plan-1      O 0.020
XPR plan-1    OXT 0.020
