# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 21:05:28 2016
#
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-(sulfomethyl)-L-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(C[S](O)(=O)=O)cc1)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
SMF        SMF '4-(sulfomethyl)-L-phenylalanine' L-peptide 28 17 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_SMF
#
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
SMF         N      N   NH2    0    .       1.1099   -1.7491    0.0542
SMF         CA     C   CH1    0    .       0.8149   -2.3563    1.3455
SMF         CB     C   CH2    0    .       1.4274   -1.6089    2.5353
SMF         CG     C   CR6    0    .       2.9144   -1.5489    2.5561
SMF         CD1    C   CR16   0    .       3.6533   -2.4004    3.3880
SMF         CE1    C   CR16   0    .       5.0357   -2.2731    3.5022
SMF         CD2    C   CR16   0    .       3.6078   -0.5966    1.8000
SMF         CE2    C   CR16   0    .       4.9902   -0.4694    1.9095
SMF         CZ     C   CR6    0    .       5.7238   -1.2866    2.7815
SMF         CH     C   CH2    0    .       7.1646   -1.0445    2.9883
SMF         S      S   S      0    .       8.3357   -2.3984    3.0007
SMF         O1     O   OS     0    .       8.4432   -2.8621    1.6713
SMF         O2     O   OS     0    .       7.8538   -3.3564    3.9237
SMF         O3     O   OS    -1    .       9.5236   -1.7556    3.4521
SMF         C      C   C      0    .      -0.7138   -2.5317    1.6302
SMF         O      O   O      0    .      -1.5396   -2.1344    0.7543
SMF         OXT    O   OC    -1    .      -1.0589   -3.0798    2.7147
SMF         H      H   HNH2   0    .       0.4084   -2.0696   -0.5946
SMF         H2     H   HNH2   0    .       0.9895   -0.7544    0.1307
SMF         HA     H   HCH1   0    .       1.2586   -3.3937    1.3158
SMF         HB2    H   HCH2   0    .       1.0225   -0.5608    2.5575
SMF         HB3    H   HCH2   0    .       1.0541   -2.1303    3.4598
SMF         HD1    H   HCR6   0    .       3.1301   -3.1787    3.9631
SMF         HE1    H   HCR6   0    .       5.6081   -2.9552    4.1549
SMF         HD2    H   HCR6   0    .       3.0516    0.0547    1.1106
SMF         HE2    H   HCR6   0    .       5.5143    0.2856    1.3063
SMF         HH2    H   HCH2   0    .       7.2791   -0.5300    3.9789
SMF         HH3    H   HCH2   0    .       7.5350   -0.3250    2.2139
#
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
SMF   N       CA    single        1.457 0.020     1.457
SMF   N       H     single        0.860 0.020     1.020
SMF   N       H2    single        0.890 0.020     1.040
SMF   CA      CB    single        1.533 0.020     1.533
SMF   CA      C     single        1.565 0.020     1.565
SMF   CA      HA    single        0.970 0.020     1.090
SMF   CB      CG    single        1.488 0.020     1.488
SMF   CB      HB2   single        0.970 0.020     1.090
SMF   CB      HB3   single        0.970 0.020     1.090
SMF   CG      CD1   aromatic      1.401 0.020     1.401
SMF   CG      CD2   aromatic      1.400 0.020     1.400
SMF   CD1     CE1   aromatic      1.393 0.020     1.393
SMF   CD1     HD1   single        0.930 0.020     1.080
SMF   CE1     CZ    aromatic      1.402 0.020     1.402
SMF   CE1     HE1   single        0.930 0.020     1.080
SMF   CD2     CE2   aromatic      1.393 0.020     1.393
SMF   CD2     HD2   single        0.930 0.020     1.080
SMF   CE2     CZ    aromatic      1.402 0.020     1.402
SMF   CE2     HE2   single        0.930 0.020     1.080
SMF   CZ      CH    single        1.476 0.020     1.476
SMF   CH      S     single        1.790 0.020     1.790
SMF   CH      HH2   single        0.970 0.020     1.090
SMF   CH      HH3   single        0.970 0.020     1.090
SMF   S       O1    deloc         1.412 0.020     1.412
SMF   S       O2    deloc         1.415 0.020     1.415
SMF   S       O3    deloc         1.424 0.020     1.424
SMF   C       O     deloc         1.268 0.020     1.268
SMF   C       OXT   deloc         1.263 0.020     1.263
#
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
SMF   H2      N       H           106.28 3.000
SMF   H2      N       CA          108.71 3.000
SMF   H       N       CA          107.28 3.000
SMF   HA      CA      C           106.61 3.000
SMF   HA      CA      CB          108.15 3.000
SMF   C       CA      CB          107.69 3.000
SMF   HA      CA      N           106.27 3.000
SMF   C       CA      N           113.94 3.000
SMF   CB      CA      N           113.81 3.000
SMF   HB3     CB      HB2         107.24 3.000
SMF   HB3     CB      CG          109.80 3.000
SMF   HB2     CB      CG          108.79 3.000
SMF   HB3     CB      CA          106.21 3.000
SMF   HB2     CB      CA          109.03 3.000
SMF   CG      CB      CA          115.45 3.000
SMF   CD2     CG      CD1         118.22 3.000
SMF   CD2     CG      CB          120.99 3.000
SMF   CD1     CG      CB          120.71 3.000
SMF   HD1     CD1     CE1         119.59 3.000
SMF   HD1     CD1     CG          119.31 3.000
SMF   CE1     CD1     CG          121.10 3.000
SMF   HE1     CE1     CZ          118.95 3.000
SMF   HE1     CE1     CD1         120.44 3.000
SMF   CZ      CE1     CD1         120.61 3.000
SMF   HD2     CD2     CE2         119.82 3.000
SMF   HD2     CD2     CG          119.42 3.000
SMF   CE2     CD2     CG          120.76 3.000
SMF   HE2     CE2     CZ          119.48 3.000
SMF   HE2     CE2     CD2         119.53 3.000
SMF   CZ      CE2     CD2         121.00 3.000
SMF   CH      CZ      CE2         120.16 3.000
SMF   CH      CZ      CE1         121.50 3.000
SMF   CE2     CZ      CE1         118.23 3.000
SMF   HH3     CH      HH2         106.38 3.000
SMF   HH3     CH      S           105.92 3.000
SMF   HH2     CH      S           105.90 3.000
SMF   HH3     CH      CZ          109.35 3.000
SMF   HH2     CH      CZ          107.37 3.000
SMF   S       CH      CZ          121.04 3.000
SMF   O3      S       O2          112.51 3.000
SMF   O3      S       O1          112.53 3.000
SMF   O2      S       O1          114.69 3.000
SMF   O3      S       CH          101.92 3.000
SMF   O2      S       CH          107.09 3.000
SMF   O1      S       CH          106.96 3.000
SMF   OXT     C       O           123.45 3.000
SMF   OXT     C       CA          118.14 3.000
SMF   O       C       CA          118.39 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
SMF CONST_01       CZ      CE1     CD1     CG           -0.14   0.0 0
SMF CONST_02       CZ      CE2     CD2     CG           -0.23   0.0 0
SMF CONST_03       CE2     CD2     CG      CD1          -2.24   0.0 0
SMF CONST_04       CE2     CZ      CE1     CD1          -2.33   0.0 0
SMF CONST_05       CD2     CG      CD1     CE1           2.42   0.0 0
SMF CONST_06       CD2     CE2     CZ      CE1           2.51   0.0 0
SMF CONST_07       CE1     CD1     CG      CB         -174.32   0.0 0
SMF CONST_08       CE2     CD2     CG      CB          174.49   0.0 0
SMF CONST_09       CH      CZ      CE1     CD1         173.77   0.0 0
SMF CONST_10       CH      CZ      CE2     CD2        -173.64   0.0 0
SMF CONST_11       HE1     CE1     CD1     CG         -179.51   0.0 0
SMF CONST_12       HE2     CE2     CD2     CG         -179.98   0.0 0
SMF CONST_13       HD2     CD2     CG      CD1         177.57   0.0 0
SMF CONST_14       HD1     CD1     CG      CD2        -177.86   0.0 0
SMF Var_01         CD1     CG      CB      CA         -101.58  30.0 2
SMF Var_02         S       CH      CZ      CE1          48.50  30.0 2
SMF Var_03         O1      S       CH      CZ           71.36  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
SMF chir_01   CA      N       CB      C     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
SMF plan-1     CB 0.020
SMF plan-1     CG 0.020
SMF plan-1    CD1 0.020
SMF plan-1    CE1 0.020
SMF plan-1    CD2 0.020
SMF plan-1    CE2 0.020
SMF plan-1     CZ 0.020
SMF plan-1     CH 0.020
SMF plan-1    HD1 0.020
SMF plan-1    HE1 0.020
SMF plan-1    HD2 0.020
SMF plan-1    HE2 0.020
SMF plan-2     CA 0.020
SMF plan-2      C 0.020
SMF plan-2      O 0.020
SMF plan-2    OXT 0.020
