global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
T1N      T1N '(2S)-2-[6-(methylsulfanyl)naphthalen' non-polymer        30  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T1N
#
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
 T1N           OAD    O    OC       -0.500      0.000    0.000    0.000
 T1N           CAL    C    C         0.000     -0.100    0.785   -0.969
 T1N           OAC    O    OC       -0.500      0.925    1.303   -1.464
 T1N           CAQ    C    CH1       0.000     -1.458    1.106   -1.540
 T1N           HAQ    H    H         0.000     -1.641    2.187   -1.462
 T1N           CAB    C    CH3       0.000     -1.505    0.687   -3.011
 T1N           HABB   H    H         0.000     -2.459    0.912   -3.413
 T1N           HABA   H    H         0.000     -0.761    1.211   -3.553
 T1N           HAB    H    H         0.000     -1.328   -0.355   -3.088
 T1N           CAN    C    CR6       0.000     -2.517    0.360   -0.770
 T1N           CAF    C    CR16      0.000     -2.482   -1.033   -0.731
 T1N           HAF    H    H         0.000     -1.694   -1.563   -1.251
 T1N           CAJ    C    CR16      0.000     -3.491    1.056   -0.122
 T1N           HAJ    H    H         0.000     -3.503    2.138   -0.161
 T1N           CAP    C    CR66      0.000     -4.479    0.364    0.597
 T1N           CAG    C    CR16      0.000     -5.499    1.053    1.278
 T1N           HAG    H    H         0.000     -5.532    2.135    1.254
 T1N           CAO    C    CR66      0.000     -4.445   -1.053    0.636
 T1N           CAH    C    CR16      0.000     -3.426   -1.737   -0.048
 T1N           HAH    H    H         0.000     -3.391   -2.819   -0.032
 T1N           CAI    C    CR16      0.000     -5.435   -1.747    1.350
 T1N           HAI    H    H         0.000     -5.426   -2.830    1.382
 T1N           CAM    C    CR6       0.000     -6.417   -1.041    2.009
 T1N           CAE    C    CR16      0.000     -6.443    0.359    1.966
 T1N           HAE    H    H         0.000     -7.227    0.895    2.487
 T1N           SAK    S    S2        0.000     -7.655   -1.908    2.917
 T1N           CAA    C    CH3       0.000     -8.684   -0.571    3.583
 T1N           HAAB   H    H         0.000     -9.480   -0.977    4.159
 T1N           HAAA   H    H         0.000     -8.100    0.064    4.202
 T1N           HAA    H    H         0.000     -9.094    0.003    2.788
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 T1N      OAD    n/a    CAL    START
 T1N      CAL    OAD    CAQ    .
 T1N      OAC    CAL    .      .
 T1N      CAQ    CAL    CAN    .
 T1N      HAQ    CAQ    .      .
 T1N      CAB    CAQ    HAB    .
 T1N      HABB   CAB    .      .
 T1N      HABA   CAB    .      .
 T1N      HAB    CAB    .      .
 T1N      CAN    CAQ    CAJ    .
 T1N      CAF    CAN    HAF    .
 T1N      HAF    CAF    .      .
 T1N      CAJ    CAN    CAP    .
 T1N      HAJ    CAJ    .      .
 T1N      CAP    CAJ    CAO    .
 T1N      CAG    CAP    HAG    .
 T1N      HAG    CAG    .      .
 T1N      CAO    CAP    CAI    .
 T1N      CAH    CAO    HAH    .
 T1N      HAH    CAH    .      .
 T1N      CAI    CAO    CAM    .
 T1N      HAI    CAI    .      .
 T1N      CAM    CAI    SAK    .
 T1N      CAE    CAM    HAE    .
 T1N      HAE    CAE    .      .
 T1N      SAK    CAM    CAA    .
 T1N      CAA    SAK    HAA    .
 T1N      HAAB   CAA    .      .
 T1N      HAAA   CAA    .      .
 T1N      HAA    CAA    .      END
 T1N      CAE    CAG    .    ADD
 T1N      CAF    CAH    .    ADD
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
 T1N      CAA    SAK       single      1.762    0.020
 T1N      HAA    CAA       single      1.059    0.020
 T1N      HAAA   CAA       single      1.059    0.020
 T1N      HAAB   CAA       single      1.059    0.020
 T1N      CAB    CAQ       single      1.524    0.020
 T1N      HAB    CAB       single      1.059    0.020
 T1N      HABA   CAB       single      1.059    0.020
 T1N      HABB   CAB       single      1.059    0.020
 T1N      OAC    CAL       deloc       1.250    0.020
 T1N      CAL    OAD       deloc       1.250    0.020
 T1N      CAE    CAG       double      1.390    0.020
 T1N      CAE    CAM       single      1.390    0.020
 T1N      HAE    CAE       single      1.083    0.020
 T1N      CAF    CAN       double      1.390    0.020
 T1N      CAF    CAH       single      1.390    0.020
 T1N      HAF    CAF       single      1.083    0.020
 T1N      CAG    CAP       single      1.390    0.020
 T1N      HAG    CAG       single      1.083    0.020
 T1N      CAH    CAO       double      1.390    0.020
 T1N      HAH    CAH       single      1.083    0.020
 T1N      CAI    CAO       single      1.390    0.020
 T1N      CAM    CAI       double      1.390    0.020
 T1N      HAI    CAI       single      1.083    0.020
 T1N      CAJ    CAN       single      1.390    0.020
 T1N      CAP    CAJ       double      1.390    0.020
 T1N      HAJ    CAJ       single      1.083    0.020
 T1N      SAK    CAM       single      1.695    0.020
 T1N      CAQ    CAL       single      1.500    0.020
 T1N      CAN    CAQ       single      1.480    0.020
 T1N      CAO    CAP       single      1.490    0.020
 T1N      HAQ    CAQ       single      1.099    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
 T1N      OAD    CAL    OAC     123.000    3.000
 T1N      OAD    CAL    CAQ     118.500    3.000
 T1N      OAC    CAL    CAQ     118.500    3.000
 T1N      CAL    CAQ    HAQ     108.810    3.000
 T1N      CAL    CAQ    CAB     109.470    3.000
 T1N      CAL    CAQ    CAN     109.500    3.000
 T1N      HAQ    CAQ    CAB     108.340    3.000
 T1N      HAQ    CAQ    CAN     109.470    3.000
 T1N      CAB    CAQ    CAN     109.470    3.000
 T1N      CAQ    CAB    HABB    109.470    3.000
 T1N      CAQ    CAB    HABA    109.470    3.000
 T1N      CAQ    CAB    HAB     109.470    3.000
 T1N      HABB   CAB    HABA    109.470    3.000
 T1N      HABB   CAB    HAB     109.470    3.000
 T1N      HABA   CAB    HAB     109.470    3.000
 T1N      CAQ    CAN    CAF     120.000    3.000
 T1N      CAQ    CAN    CAJ     120.000    3.000
 T1N      CAF    CAN    CAJ     120.000    3.000
 T1N      CAN    CAF    HAF     120.000    3.000
 T1N      CAN    CAF    CAH     120.000    3.000
 T1N      HAF    CAF    CAH     120.000    3.000
 T1N      CAN    CAJ    HAJ     120.000    3.000
 T1N      CAN    CAJ    CAP     120.000    3.000
 T1N      HAJ    CAJ    CAP     120.000    3.000
 T1N      CAJ    CAP    CAG     120.000    3.000
 T1N      CAJ    CAP    CAO     120.000    3.000
 T1N      CAG    CAP    CAO     120.000    3.000
 T1N      CAP    CAG    HAG     120.000    3.000
 T1N      CAP    CAG    CAE     120.000    3.000
 T1N      HAG    CAG    CAE     120.000    3.000
 T1N      CAP    CAO    CAH     120.000    3.000
 T1N      CAP    CAO    CAI     120.000    3.000
 T1N      CAH    CAO    CAI     120.000    3.000
 T1N      CAO    CAH    HAH     120.000    3.000
 T1N      CAO    CAH    CAF     120.000    3.000
 T1N      HAH    CAH    CAF     120.000    3.000
 T1N      CAO    CAI    HAI     120.000    3.000
 T1N      CAO    CAI    CAM     120.000    3.000
 T1N      HAI    CAI    CAM     120.000    3.000
 T1N      CAI    CAM    CAE     120.000    3.000
 T1N      CAI    CAM    SAK     120.000    3.000
 T1N      CAE    CAM    SAK     120.000    3.000
 T1N      CAM    CAE    HAE     120.000    3.000
 T1N      CAM    CAE    CAG     120.000    3.000
 T1N      HAE    CAE    CAG     120.000    3.000
 T1N      CAM    SAK    CAA     103.013    3.000
 T1N      SAK    CAA    HAAB    109.500    3.000
 T1N      SAK    CAA    HAAA    109.500    3.000
 T1N      SAK    CAA    HAA     109.500    3.000
 T1N      HAAB   CAA    HAAA    109.470    3.000
 T1N      HAAB   CAA    HAA     109.470    3.000
 T1N      HAAA   CAA    HAA     109.470    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
 T1N      var_1    OAD    CAL    CAQ    CAN        0.010   20.000   3
 T1N      var_2    CAL    CAQ    CAB    HAB       59.989   20.000   3
 T1N      var_3    CAL    CAQ    CAN    CAJ      119.868   20.000   1
 T1N      CONST_1  CAQ    CAN    CAF    CAH      180.000    0.000   0
 T1N      CONST_2  CAN    CAF    CAH    CAO        0.000    0.000   0
 T1N      CONST_3  CAQ    CAN    CAJ    CAP      180.000    0.000   0
 T1N      CONST_4  CAN    CAJ    CAP    CAO        0.000    0.000   0
 T1N      CONST_5  CAJ    CAP    CAG    CAE      180.000    0.000   0
 T1N      CONST_6  CAJ    CAP    CAO    CAI      180.000    0.000   0
 T1N      CONST_7  CAP    CAO    CAH    CAF        0.000    0.000   0
 T1N      CONST_8  CAP    CAO    CAI    CAM        0.000    0.000   0
 T1N      CONST_9  CAO    CAI    CAM    SAK      180.000    0.000   0
 T1N      CONST_10 CAI    CAM    CAE    CAG        0.000    0.000   0
 T1N      CONST_11 CAM    CAE    CAG    CAP        0.000    0.000   0
 T1N      var_4    CAI    CAM    SAK    CAA      179.980   20.000   1
 T1N      var_5    CAM    SAK    CAA    HAA       59.993   20.000   1
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
 T1N      chir_01  CAQ    CAB    CAL    CAN       positiv
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
 T1N      plan-1    CAE       0.020
 T1N      plan-1    CAG       0.020
 T1N      plan-1    CAM       0.020
 T1N      plan-1    HAE       0.020
 T1N      plan-1    CAI       0.020
 T1N      plan-1    CAP       0.020
 T1N      plan-1    HAG       0.020
 T1N      plan-1    CAO       0.020
 T1N      plan-1    HAI       0.020
 T1N      plan-1    SAK       0.020
 T1N      plan-1    CAH       0.020
 T1N      plan-1    CAJ       0.020
 T1N      plan-1    CAF       0.020
 T1N      plan-1    CAN       0.020
 T1N      plan-1    HAF       0.020
 T1N      plan-1    HAH       0.020
 T1N      plan-1    HAJ       0.020
 T1N      plan-1    CAQ       0.020
 T1N      plan-2    CAL       0.020
 T1N      plan-2    OAC       0.020
 T1N      plan-2    OAD       0.020
 T1N      plan-2    CAQ       0.020
# ------------------------------------------------------
