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
HMI      HMI '2-HYDROXYCARBAMOYL-4-METHYL-PENTANOI' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMI
#
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
 HMI           OXT    O    OC       -0.500      0.000    0.000    0.000
 HMI           C      C    C         0.000     -1.088   -0.579    0.213
 HMI           O      O    OC       -0.500     -1.099   -1.785    0.546
 HMI           CA     C    CH1       0.000     -2.384    0.173    0.069
 HMI           HA     H    H         0.000     -2.202    1.247    0.216
 HMI           CB     C    CH2       0.000     -3.382   -0.322    1.117
 HMI           HB1    H    H         0.000     -3.494   -1.405    1.028
 HMI           HB2    H    H         0.000     -4.349    0.157    0.953
 HMI           CG     C    CH1       0.000     -2.869    0.026    2.515
 HMI           HG     H    H         0.000     -1.850   -0.366    2.640
 HMI           CD2    C    CH3       0.000     -3.788   -0.597    3.566
 HMI           HD23   H    H         0.000     -3.734   -1.653    3.502
 HMI           HD22   H    H         0.000     -3.482   -0.287    4.532
 HMI           HD21   H    H         0.000     -4.785   -0.284    3.395
 HMI           CD1    C    CH3       0.000     -2.855    1.546    2.688
 HMI           HD13   H    H         0.000     -2.218    1.979    1.961
 HMI           HD12   H    H         0.000     -3.837    1.925    2.566
 HMI           HD11   H    H         0.000     -2.501    1.790    3.656
 HMI           C1     C    C         0.000     -2.948   -0.057   -1.309
 HMI           O1     O    O         0.000     -4.040   -0.566   -1.440
 HMI           N      N    NH1       0.000     -2.238    0.305   -2.397
 HMI           HN     H    H         0.000     -1.329    0.731   -2.288
 HMI           OH     O    OH1       0.000     -2.768    0.088   -3.692
 HMI           HOH    H    H         0.000     -2.262    0.347   -4.480
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
 HMI      OXT    n/a    C      START
 HMI      C      OXT    CA     .
 HMI      O      C      .      .
 HMI      CA     C      C1     .
 HMI      HA     CA     .      .
 HMI      CB     CA     CG     .
 HMI      HB1    CB     .      .
 HMI      HB2    CB     .      .
 HMI      CG     CB     CD1    .
 HMI      HG     CG     .      .
 HMI      CD2    CG     HD21   .
 HMI      HD23   CD2    .      .
 HMI      HD22   CD2    .      .
 HMI      HD21   CD2    .      .
 HMI      CD1    CG     HD11   .
 HMI      HD13   CD1    .      .
 HMI      HD12   CD1    .      .
 HMI      HD11   CD1    .      .
 HMI      C1     CA     N      .
 HMI      O1     C1     .      .
 HMI      N      C1     OH     .
 HMI      HN     N      .      .
 HMI      OH     N      HOH    .
 HMI      HOH    OH     .      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
 HMI      OH     N         single      1.392    0.020
 HMI      N      C1        single      1.330    0.020
 HMI      HN     N         single      1.010    0.020
 HMI      HOH    OH        single      0.967    0.020
 HMI      O1     C1        double      1.220    0.020
 HMI      C1     CA        single      1.500    0.020
 HMI      CB     CA        single      1.524    0.020
 HMI      CA     C         single      1.500    0.020
 HMI      HA     CA        single      1.099    0.020
 HMI      CG     CB        single      1.524    0.020
 HMI      HB1    CB        single      1.092    0.020
 HMI      HB2    CB        single      1.092    0.020
 HMI      CD1    CG        single      1.524    0.020
 HMI      CD2    CG        single      1.524    0.020
 HMI      HG     CG        single      1.099    0.020
 HMI      HD11   CD1       single      1.059    0.020
 HMI      HD12   CD1       single      1.059    0.020
 HMI      HD13   CD1       single      1.059    0.020
 HMI      HD21   CD2       single      1.059    0.020
 HMI      HD22   CD2       single      1.059    0.020
 HMI      HD23   CD2       single      1.059    0.020
 HMI      O      C         deloc       1.250    0.020
 HMI      C      OXT       deloc       1.250    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
 HMI      OXT    C      O       123.000    3.000
 HMI      OXT    C      CA      118.500    3.000
 HMI      O      C      CA      118.500    3.000
 HMI      C      CA     HA      108.810    3.000
 HMI      C      CA     CB      109.470    3.000
 HMI      C      CA     C1      111.000    3.000
 HMI      HA     CA     CB      108.340    3.000
 HMI      HA     CA     C1      108.810    3.000
 HMI      CB     CA     C1      109.470    3.000
 HMI      CA     CB     HB1     109.470    3.000
 HMI      CA     CB     HB2     109.470    3.000
 HMI      CA     CB     CG      111.000    3.000
 HMI      HB1    CB     HB2     107.900    3.000
 HMI      HB1    CB     CG      109.470    3.000
 HMI      HB2    CB     CG      109.470    3.000
 HMI      CB     CG     HG      108.340    3.000
 HMI      CB     CG     CD2     111.000    3.000
 HMI      CB     CG     CD1     111.000    3.000
 HMI      HG     CG     CD2     108.340    3.000
 HMI      HG     CG     CD1     108.340    3.000
 HMI      CD2    CG     CD1     111.000    3.000
 HMI      CG     CD2    HD23    109.470    3.000
 HMI      CG     CD2    HD22    109.470    3.000
 HMI      CG     CD2    HD21    109.470    3.000
 HMI      HD23   CD2    HD22    109.470    3.000
 HMI      HD23   CD2    HD21    109.470    3.000
 HMI      HD22   CD2    HD21    109.470    3.000
 HMI      CG     CD1    HD13    109.470    3.000
 HMI      CG     CD1    HD12    109.470    3.000
 HMI      CG     CD1    HD11    109.470    3.000
 HMI      HD13   CD1    HD12    109.470    3.000
 HMI      HD13   CD1    HD11    109.470    3.000
 HMI      HD12   CD1    HD11    109.470    3.000
 HMI      CA     C1     O1      120.500    3.000
 HMI      CA     C1     N       116.500    3.000
 HMI      O1     C1     N       123.000    3.000
 HMI      C1     N      HN      120.000    3.000
 HMI      C1     N      OH      120.000    3.000
 HMI      HN     N      OH      120.200    3.000
 HMI      N      OH     HOH     120.000    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
 HMI      var_1    OXT    C      CA     C1        95.137   20.000   3
 HMI      var_2    C      CA     CB     CG        65.132   20.000   3
 HMI      var_3    CA     CB     CG     CD1       65.999   20.000   3
 HMI      var_4    CB     CG     CD2    HD21     -55.139   20.000   3
 HMI      var_5    CB     CG     CD1    HD11     179.927   20.000   3
 HMI      var_6    C      CA     C1     N        -59.979   20.000   3
 HMI      CONST_1  CA     C1     N      OH       180.000    0.000   0
 HMI      var_7    C1     N      OH     HOH      179.981   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
 HMI      chir_01  CA     C1     CB     C         negativ
 HMI      chir_02  CG     CB     CD1    CD2       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
 HMI      plan-1    N         0.020
 HMI      plan-1    OH        0.020
 HMI      plan-1    C1        0.020
 HMI      plan-1    HN        0.020
 HMI      plan-2    C1        0.020
 HMI      plan-2    N         0.020
 HMI      plan-2    O1        0.020
 HMI      plan-2    CA        0.020
 HMI      plan-2    HN        0.020
 HMI      plan-3    C         0.020
 HMI      plan-3    CA        0.020
 HMI      plan-3    O         0.020
 HMI      plan-3    OXT       0.020
# ------------------------------------------------------
