# 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 15:14:12 2012
#
#   Inital geometry file: a 75 line input string
#   Ligand name: (2S)-2-amino-6-(methylcarbamothioylamino)hexanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CNC(=S)NCCCCC(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
LMF        LMF '(2S)-2-amino-6-(methylcarbamothioylamino)hexanoic acid' L-peptide 31 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_LMF
#
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
LMF         N      N   NH2   .         -3.6798   -1.8531    0.4092
LMF         CA     C   CH1   .         -3.5633   -0.4793   -0.0134
LMF         C      C   C     .         -4.6787    0.4188    0.5166
LMF         O      O   O     .         -5.2749    0.3488    1.5959
LMF         CB     C   CH2   .         -2.2210    0.1685    0.3621
LMF         CG     C   CH2   .         -1.0905   -0.3593   -0.4938
LMF         CD     C   CH2   .          0.1904    0.3962   -0.2095
LMF         CE     C   CH2   .          1.3305   -0.1917   -1.0423
LMF         NZ     N   NH1   .          2.5885    0.5066   -0.9224
LMF         C1     C   C     .          3.4968    0.3075    0.1183
LMF         S      S   S1    .          3.2303   -0.7496    1.3290
LMF         N1     N   NH1   .          4.6593    1.0677    0.0701
LMF         CM     C   CH3   .          5.6847    0.9764    1.0663
LMF         OXT    O   OH1   .         -5.0474    1.4196   -0.3272
LMF        H       H   HNH2  .         -3.3773   -1.9698    1.3562
LMF        H2      H   HNH2  .         -4.6251   -2.1736    0.3212
LMF        HA      H   HCH1  .         -3.6626   -0.4667   -1.1430
LMF        HB1     H   HCH2  .         -1.9955   -0.0137    1.4450
LMF        HB2     H   HCH2  .         -2.3253    1.2772    0.2170
LMF        HG1     H   HCH2  .         -1.3581   -0.2563   -1.5786
LMF        HG2     H   HCH2  .         -0.9353   -1.4521   -0.2925
LMF        HD1     H   HCH2  .          0.4378    0.3226    0.8814
LMF        HD2     H   HCH2  .          0.0489    1.4828   -0.4504
LMF        HE1     H   HCH2  .          1.0435   -0.1384   -2.1330
LMF        HE2     H   HCH2  .          1.4727   -1.2821   -0.7701
LMF        HZ      H   HNH1  .          2.7910    1.1635   -1.6446
LMF        HN1     H   HNH1  .          4.8150    1.7118   -0.6721
LMF        HM1     H   HCH3  .          6.4424    1.7798    0.8622
LMF        HM2     H   HCH3  .          5.2469    1.1273    2.0927
LMF        HM3     H   HCH3  .          6.1921   -0.0260    1.0353
LMF        HXT     H   HOH1  .         -5.7578    1.9446    0.0783
#
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
LMF   N       CA    single        1.442 0.020
LMF   N      H      single        1.001 0.020
LMF   N      H2     single        1.002 0.020
LMF   CA      C     single        1.527 0.020
LMF   CA      CB    single        1.537 0.020
LMF   CA     HA     single        1.134 0.020
LMF   C       O     double        1.235 0.020
LMF   C       OXT   single        1.360 0.020
LMF   CB      CG    single        1.513 0.020
LMF   CB     HB1    single        1.121 0.020
LMF   CB     HB2    single        1.123 0.020
LMF   CG      CD    single        1.514 0.020
LMF   CG     HG1    single        1.122 0.020
LMF   CG     HG2    single        1.122 0.020
LMF   CD      CE    single        1.529 0.020
LMF   CD     HD1    single        1.121 0.020
LMF   CD     HD2    single        1.122 0.020
LMF   CE      NZ    single        1.444 0.020
LMF   CE     HE1    single        1.129 0.020
LMF   CE     HE2    single        1.133 0.020
LMF   NZ      C1    single        1.396 0.020
LMF   NZ     HZ     single        0.997 0.020
LMF   C1      S     double        1.629 0.020
LMF   C1      N1    single        1.390 0.020
LMF   N1      CM    single        1.433 0.020
LMF   N1     HN1    single        0.995 0.020
LMF   CM     HM1    single        1.123 0.020
LMF   CM     HM2    single        1.126 0.020
LMF   CM     HM3    single        1.124 0.020
LMF   OXT    HXT    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
LMF  H2       N      H            109.32 3.000
LMF  H2       N       CA          110.81 3.000
LMF  H        N       CA          111.34 3.000
LMF  HA       CA      CB          108.37 3.000
LMF  HA       CA      C           105.97 3.000
LMF   CB      CA      C           107.77 3.000
LMF  HA       CA      N           107.18 3.000
LMF   CB      CA      N           113.61 3.000
LMF   C       CA      N           113.55 3.000
LMF   OXT     C       O           116.94 3.000
LMF   OXT     C       CA          114.55 3.000
LMF   O       C       CA          128.51 3.000
LMF  HB2      CB     HB1          107.70 3.000
LMF  HB2      CB      CG          109.92 3.000
LMF  HB1      CB      CG          109.85 3.000
LMF  HB2      CB      CA          107.67 3.000
LMF  HB1      CB      CA          110.07 3.000
LMF   CG      CB      CA          111.55 3.000
LMF  HG2      CG     HG1          107.21 3.000
LMF  HG2      CG      CD          109.59 3.000
LMF  HG1      CG      CD          109.73 3.000
LMF  HG2      CG      CB          109.97 3.000
LMF  HG1      CG      CB          109.67 3.000
LMF   CD      CG      CB          110.60 3.000
LMF  HD2      CD     HD1          107.48 3.000
LMF  HD2      CD      CE          110.45 3.000
LMF  HD1      CD      CE          109.89 3.000
LMF  HD2      CD      CG          109.65 3.000
LMF  HD1      CD      CG          109.68 3.000
LMF   CE      CD      CG          109.67 3.000
LMF  HE2      CE     HE1          108.03 3.000
LMF  HE2      CE      NZ          109.64 3.000
LMF  HE1      CE      NZ          106.20 3.000
LMF  HE2      CE      CD          109.43 3.000
LMF  HE1      CE      CD          108.57 3.000
LMF   NZ      CE      CD          114.73 3.000
LMF  HZ       NZ      C1          120.13 3.000
LMF  HZ       NZ      CE          115.81 3.000
LMF   C1      NZ      CE          124.06 3.000
LMF   N1      C1      S           121.16 3.000
LMF   N1      C1      NZ          116.13 3.000
LMF   S       C1      NZ          122.70 3.000
LMF  HN1      N1      CM          116.61 3.000
LMF  HN1      N1      C1          120.72 3.000
LMF   CM      N1      C1          122.67 3.000
LMF  HM3      CM     HM2          108.67 3.000
LMF  HM3      CM     HM1          109.17 3.000
LMF  HM2      CM     HM1          109.40 3.000
LMF  HM3      CM      N1          111.15 3.000
LMF  HM2      CM      N1          110.30 3.000
LMF  HM1      CM      N1          108.12 3.000
LMF  HXT      OXT     C           109.68 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
LMF CONST_01       S       C1      NZ      CE           -0.06   0.0 0
LMF CONST_02       N1      C1      NZ      CE          179.93   0.0 0
LMF CONST_03       CM      N1      C1      NZ          179.93   0.0 0
LMF CONST_04       CM      N1      C1      S            -0.08   0.0 0
LMF CONST_05       HXT     OXT     C       CA         -180.00   0.0 0
LMF CONST_06       HN1     N1      C1      NZ            0.05   0.0 0
LMF CONST_07       HZ      NZ      C1      S          -179.96   0.0 0
LMF Var_01         CD      CG      CB      CA          173.96  30.0 3
LMF Var_02         CE      CD      CG      CB          177.68  30.0 3
LMF Var_03         NZ      CE      CD      CG          176.06  30.0 3
LMF Var_04         C1      NZ      CE      CD           82.33  30.0 3
LMF Var_05        HM1      CM      N1      C1         -172.98  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
LMF chir_01   CA      N       C       CB    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
LMF plan-1     CE 0.020
LMF plan-1     NZ 0.020
LMF plan-1     C1 0.020
LMF plan-1      S 0.020
LMF plan-1     N1 0.020
LMF plan-1     CM 0.020
LMF plan-1     HZ 0.020
LMF plan-1    HN1 0.020
LMF plan-2     CA 0.020
LMF plan-2      C 0.020
LMF plan-2      O 0.020
LMF plan-2    OXT 0.020
LMF plan-2    HXT 0.020
