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
LOL      LOL 'LEUCINOL                            ' non-polymer        24   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LOL
#
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
 LOL           OXT    O    OH1       0.000      0.000    0.000    0.000
 LOL           HXT    H    H         0.000     -0.024   -0.162    0.953
 LOL           C      C    CH1       0.000     -0.709    1.206   -0.295
 LOL           HC     H    H         0.000     -0.683    1.391   -1.378
 LOL           O      O    OH1       0.000     -0.094    2.300    0.390
 LOL           HO     H    H         0.000      0.824    2.386    0.100
 LOL           CA     C    CH1       0.000     -2.162    1.068    0.164
 LOL           HA     H    H         0.000     -2.188    0.883    1.247
 LOL           N      N    NH2       0.000     -2.890    2.307   -0.139
 LOL           H2     H    H         0.000     -3.246    2.888    0.611
 LOL           H      H    H         0.000     -3.042    2.589   -1.101
 LOL           CB     C    CH2       0.000     -2.820   -0.103   -0.569
 LOL           HB3    H    H         0.000     -2.226   -1.006   -0.419
 LOL           HB2    H    H         0.000     -2.876    0.122   -1.636
 LOL           CG     C    CH1       0.000     -4.230   -0.321   -0.019
 LOL           HG     H    H         0.000     -4.795    0.620   -0.075
 LOL           CD2    C    CH3       0.000     -4.144   -0.777    1.439
 LOL           HD23   H    H         0.000     -3.652   -0.035    2.014
 LOL           HD22   H    H         0.000     -5.120   -0.929    1.821
 LOL           HD21   H    H         0.000     -3.600   -1.684    1.495
 LOL           CD1    C    CH3       0.000     -4.942   -1.393   -0.847
 LOL           HD13   H    H         0.000     -4.397   -2.301   -0.795
 LOL           HD12   H    H         0.000     -5.918   -1.546   -0.465
 LOL           HD11   H    H         0.000     -5.004   -1.078   -1.856
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
 LOL      OXT    n/a    C      START
 LOL      HXT    OXT    .      .
 LOL      C      OXT    CA     .
 LOL      HC     C      .      .
 LOL      O      C      HO     .
 LOL      HO     O      .      .
 LOL      CA     C      CB     .
 LOL      HA     CA     .      .
 LOL      N      CA     H      .
 LOL      H2     N      .      .
 LOL      H      N      .      .
 LOL      CB     CA     CG     .
 LOL      HB3    CB     .      .
 LOL      HB2    CB     .      .
 LOL      CG     CB     CD1    .
 LOL      HG     CG     .      .
 LOL      CD2    CG     HD21   .
 LOL      HD23   CD2    .      .
 LOL      HD22   CD2    .      .
 LOL      HD21   CD2    .      .
 LOL      CD1    CG     HD11   .
 LOL      HD13   CD1    .      .
 LOL      HD12   CD1    .      .
 LOL      HD11   CD1    .      END
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
 LOL      CD1    CG        single      1.524    0.020
 LOL      HD11   CD1       single      1.059    0.020
 LOL      HD12   CD1       single      1.059    0.020
 LOL      HD13   CD1       single      1.059    0.020
 LOL      CD2    CG        single      1.524    0.020
 LOL      HD21   CD2       single      1.059    0.020
 LOL      HD22   CD2       single      1.059    0.020
 LOL      HD23   CD2       single      1.059    0.020
 LOL      CG     CB        single      1.524    0.020
 LOL      HG     CG        single      1.099    0.020
 LOL      CB     CA        single      1.524    0.020
 LOL      HB3    CB        single      1.092    0.020
 LOL      HB2    CB        single      1.092    0.020
 LOL      N      CA        single      1.450    0.020
 LOL      H      N         single      1.010    0.020
 LOL      H2     N         single      1.010    0.020
 LOL      CA     C         single      1.524    0.020
 LOL      HA     CA        single      1.099    0.020
 LOL      O      C         single      1.432    0.020
 LOL      C      OXT       single      1.432    0.020
 LOL      HC     C         single      1.099    0.020
 LOL      HO     O         single      0.967    0.020
 LOL      HXT    OXT       single      0.967    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
 LOL      HXT    OXT    C       109.470    3.000
 LOL      OXT    C      HC      109.470    3.000
 LOL      OXT    C      O       109.500    3.000
 LOL      OXT    C      CA      109.470    3.000
 LOL      HC     C      O       109.470    3.000
 LOL      HC     C      CA      108.340    3.000
 LOL      O      C      CA      109.470    3.000
 LOL      C      O      HO      109.470    3.000
 LOL      C      CA     HA      108.340    3.000
 LOL      C      CA     N       109.470    3.000
 LOL      C      CA     CB      111.000    3.000
 LOL      HA     CA     N       109.470    3.000
 LOL      HA     CA     CB      108.340    3.000
 LOL      N      CA     CB      109.470    3.000
 LOL      CA     N      H2      120.000    3.000
 LOL      CA     N      H       120.000    3.000
 LOL      H2     N      H       120.000    3.000
 LOL      CA     CB     HB3     109.470    3.000
 LOL      CA     CB     HB2     109.470    3.000
 LOL      CA     CB     CG      111.000    3.000
 LOL      HB3    CB     HB2     107.900    3.000
 LOL      HB3    CB     CG      109.470    3.000
 LOL      HB2    CB     CG      109.470    3.000
 LOL      CB     CG     HG      108.340    3.000
 LOL      CB     CG     CD2     111.000    3.000
 LOL      CB     CG     CD1     111.000    3.000
 LOL      HG     CG     CD2     108.340    3.000
 LOL      HG     CG     CD1     108.340    3.000
 LOL      CD2    CG     CD1     111.000    3.000
 LOL      CG     CD2    HD23    109.470    3.000
 LOL      CG     CD2    HD22    109.470    3.000
 LOL      CG     CD2    HD21    109.470    3.000
 LOL      HD23   CD2    HD22    109.470    3.000
 LOL      HD23   CD2    HD21    109.470    3.000
 LOL      HD22   CD2    HD21    109.470    3.000
 LOL      CG     CD1    HD13    109.470    3.000
 LOL      CG     CD1    HD12    109.470    3.000
 LOL      CG     CD1    HD11    109.470    3.000
 LOL      HD13   CD1    HD12    109.470    3.000
 LOL      HD13   CD1    HD11    109.470    3.000
 LOL      HD12   CD1    HD11    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
 LOL      var_1    HXT    OXT    C      CA       -59.945   20.000   1
 LOL      var_2    OXT    C      O      HO        59.996   20.000   1
 LOL      var_3    OXT    C      CA     CB       -60.031   20.000   3
 LOL      var_4    C      CA     N      H         65.607   20.000   1
 LOL      var_5    C      CA     CB     CG       174.885   20.000   3
 LOL      var_6    CA     CB     CG     CD1      174.164   20.000   3
 LOL      var_7    CB     CG     CD2    HD21     -60.000   20.000   3
 LOL      var_8    CB     CG     CD1    HD11     -60.115   20.000   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
 LOL      chir_01  CG     CD1    CD2    CB        negativ
 LOL      chir_02  CA     CB     N      C         positiv
 LOL      chir_03  C      CA     O      OXT       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
 LOL      plan-1    N         0.020
 LOL      plan-1    CA        0.000
 LOL      plan-1    H         0.000
 LOL      plan-1    H2        0.000
# ------------------------------------------------------
