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
MIB      MIB '(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3' non-polymer        28  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIB
#
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
 MIB           O1     O    O         0.000      0.000    0.000    0.000
 MIB           CO     C    C         0.000     -0.451    1.129    0.000
 MIB           CM     C    CH3       0.000      0.482    2.313    0.000
 MIB           HM3    H    H         0.000      1.380    2.056   -0.500
 MIB           HM2    H    H         0.000      0.022    3.127   -0.499
 MIB           HM1    H    H         0.000      0.702    2.591    0.998
 MIB           CA     C    C1        0.000     -1.839    1.330    0.000
 MIB           HA     H    H         0.000     -2.238    2.331    0.000
 MIB           CB     C    C1        0.000     -2.681    0.261    0.000
 MIB           HB     H    H         0.000     -2.282   -0.739    0.000
 MIB           CG     C    CR5       0.000     -4.084    0.464    0.000
 MIB           CD2    C    CR56      0.000     -5.131   -0.577   -0.001
 MIB           CE3    C    CR16      0.000     -5.106   -1.969    0.000
 MIB           HE3    H    H         0.000     -4.160   -2.497    0.001
 MIB           CZ3    C    CR16      0.000     -6.292   -2.671    0.000
 MIB           HZ3    H    H         0.000     -6.277   -3.754    0.001
 MIB           CH2    C    CR16      0.000     -7.503   -1.998   -0.001
 MIB           HH2    H    H         0.000     -8.429   -2.561   -0.001
 MIB           CZ2    C    CR16      0.000     -7.542   -0.620   -0.002
 MIB           HZ2    H    H         0.000     -8.494   -0.105   -0.008
 MIB           CE2    C    CR56      0.000     -6.356    0.107    0.005
 MIB           NE1    N    NR5       0.000     -6.082    1.460   -0.001
 MIB           CN1    C    CH3       0.000     -7.097    2.517   -0.001
 MIB           HN3    H    H         0.000     -7.961    2.170    0.499
 MIB           HN2    H    H         0.000     -6.714    3.367    0.498
 MIB           HN1    H    H         0.000     -7.338    2.768   -0.999
 MIB           CD1    C    CR15      0.000     -4.745    1.675    0.000
 MIB           HD1    H    H         0.000     -4.268    2.647    0.001
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
 MIB      O1     n/a    CO     START
 MIB      CO     O1     CA     .
 MIB      CM     CO     HM1    .
 MIB      HM3    CM     .      .
 MIB      HM2    CM     .      .
 MIB      HM1    CM     .      .
 MIB      CA     CO     CB     .
 MIB      HA     CA     .      .
 MIB      CB     CA     CG     .
 MIB      HB     CB     .      .
 MIB      CG     CB     CD2    .
 MIB      CD2    CG     CE3    .
 MIB      CE3    CD2    CZ3    .
 MIB      HE3    CE3    .      .
 MIB      CZ3    CE3    CH2    .
 MIB      HZ3    CZ3    .      .
 MIB      CH2    CZ3    CZ2    .
 MIB      HH2    CH2    .      .
 MIB      CZ2    CH2    CE2    .
 MIB      HZ2    CZ2    .      .
 MIB      CE2    CZ2    NE1    .
 MIB      NE1    CE2    CD1    .
 MIB      CN1    NE1    HN1    .
 MIB      HN3    CN1    .      .
 MIB      HN2    CN1    .      .
 MIB      HN1    CN1    .      .
 MIB      CD1    NE1    HD1    .
 MIB      HD1    CD1    .      END
 MIB      CG     CD1    .    ADD
 MIB      CD2    CE2    .    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
 MIB      CO     O1        double      1.220    0.020
 MIB      CM     CO        single      1.500    0.020
 MIB      CA     CO        single      1.475    0.020
 MIB      HM1    CM        single      1.059    0.020
 MIB      HM2    CM        single      1.059    0.020
 MIB      HM3    CM        single      1.059    0.020
 MIB      CB     CA        double      1.330    0.020
 MIB      HA     CA        single      1.077    0.020
 MIB      CG     CB        single      1.483    0.020
 MIB      HB     CB        single      1.077    0.020
 MIB      CG     CD1       double      1.387    0.020
 MIB      CD2    CG        single      1.490    0.020
 MIB      CD1    NE1       single      1.337    0.020
 MIB      HD1    CD1       single      1.083    0.020
 MIB      CD2    CE2       single      1.490    0.020
 MIB      CE3    CD2       double      1.390    0.020
 MIB      CN1    NE1       single      1.485    0.020
 MIB      NE1    CE2       single      1.337    0.020
 MIB      HN1    CN1       single      1.059    0.020
 MIB      HN2    CN1       single      1.059    0.020
 MIB      HN3    CN1       single      1.059    0.020
 MIB      CE2    CZ2       double      1.390    0.020
 MIB      CZ3    CE3       single      1.390    0.020
 MIB      HE3    CE3       single      1.083    0.020
 MIB      CZ2    CH2       single      1.390    0.020
 MIB      HZ2    CZ2       single      1.083    0.020
 MIB      CH2    CZ3       double      1.390    0.020
 MIB      HZ3    CZ3       single      1.083    0.020
 MIB      HH2    CH2       single      1.083    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
 MIB      O1     CO     CM      123.000    3.000
 MIB      O1     CO     CA      120.500    3.000
 MIB      CM     CO     CA      120.000    3.000
 MIB      CO     CM     HM3     109.470    3.000
 MIB      CO     CM     HM2     109.470    3.000
 MIB      CO     CM     HM1     109.470    3.000
 MIB      HM3    CM     HM2     109.470    3.000
 MIB      HM3    CM     HM1     109.470    3.000
 MIB      HM2    CM     HM1     109.470    3.000
 MIB      CO     CA     HA      120.000    3.000
 MIB      CO     CA     CB      120.000    3.000
 MIB      HA     CA     CB      120.000    3.000
 MIB      CA     CB     HB      120.000    3.000
 MIB      CA     CB     CG      120.000    3.000
 MIB      HB     CB     CG      120.000    3.000
 MIB      CB     CG     CD2     108.000    3.000
 MIB      CB     CG     CD1     108.000    3.000
 MIB      CD2    CG     CD1     108.000    3.000
 MIB      CG     CD2    CE3     126.000    3.000
 MIB      CG     CD2    CE2     108.000    3.000
 MIB      CE3    CD2    CE2     120.000    3.000
 MIB      CD2    CE3    HE3     120.000    3.000
 MIB      CD2    CE3    CZ3     120.000    3.000
 MIB      HE3    CE3    CZ3     120.000    3.000
 MIB      CE3    CZ3    HZ3     120.000    3.000
 MIB      CE3    CZ3    CH2     120.000    3.000
 MIB      HZ3    CZ3    CH2     120.000    3.000
 MIB      CZ3    CH2    HH2     120.000    3.000
 MIB      CZ3    CH2    CZ2     120.000    3.000
 MIB      HH2    CH2    CZ2     120.000    3.000
 MIB      CH2    CZ2    HZ2     120.000    3.000
 MIB      CH2    CZ2    CE2     120.000    3.000
 MIB      HZ2    CZ2    CE2     120.000    3.000
 MIB      CZ2    CE2    NE1     132.000    3.000
 MIB      CZ2    CE2    CD2     120.000    3.000
 MIB      NE1    CE2    CD2     108.000    3.000
 MIB      CE2    NE1    CN1     126.000    3.000
 MIB      CE2    NE1    CD1     108.000    3.000
 MIB      CN1    NE1    CD1     126.000    3.000
 MIB      NE1    CN1    HN3     109.470    3.000
 MIB      NE1    CN1    HN2     109.470    3.000
 MIB      NE1    CN1    HN1     109.470    3.000
 MIB      HN3    CN1    HN2     109.470    3.000
 MIB      HN3    CN1    HN1     109.470    3.000
 MIB      HN2    CN1    HN1     109.470    3.000
 MIB      NE1    CD1    HD1     126.000    3.000
 MIB      NE1    CD1    CG      108.000    3.000
 MIB      HD1    CD1    CG      126.000    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
 MIB      var_1    O1     CO     CM     HM1      -89.966   20.000   1
 MIB      var_2    O1     CO     CA     CB         0.000   20.000   1
 MIB      CONST_1  CO     CA     CB     CG       180.000    0.000   0
 MIB      var_3    CA     CB     CG     CD2      179.951   20.000   1
 MIB      CONST_2  CB     CG     CD1    NE1      180.000    0.000   0
 MIB      CONST_3  CB     CG     CD2    CE3        0.000    0.000   0
 MIB      CONST_4  CG     CD2    CE2    CZ2      180.000    0.000   0
 MIB      CONST_5  CG     CD2    CE3    CZ3      180.000    0.000   0
 MIB      CONST_6  CD2    CE3    CZ3    CH2        0.000    0.000   0
 MIB      CONST_7  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 MIB      CONST_8  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 MIB      CONST_9  CH2    CZ2    CE2    NE1      180.000    0.000   0
 MIB      CONST_10 CZ2    CE2    NE1    CD1      180.000    0.000   0
 MIB      var_4    CE2    NE1    CN1    HN1      -90.262   20.000   1
 MIB      CONST_11 CE2    NE1    CD1    CG         0.000    0.000   0
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
 MIB      plan-1    CO        0.020
 MIB      plan-1    O1        0.020
 MIB      plan-1    CM        0.020
 MIB      plan-1    CA        0.020
 MIB      plan-1    HA        0.020
 MIB      plan-2    CA        0.020
 MIB      plan-2    CO        0.020
 MIB      plan-2    CB        0.020
 MIB      plan-2    HA        0.020
 MIB      plan-2    CG        0.020
 MIB      plan-2    HB        0.020
 MIB      plan-3    CG        0.020
 MIB      plan-3    CB        0.020
 MIB      plan-3    CD1       0.020
 MIB      plan-3    CD2       0.020
 MIB      plan-3    NE1       0.020
 MIB      plan-3    HD1       0.020
 MIB      plan-3    CE2       0.020
 MIB      plan-3    CE3       0.020
 MIB      plan-3    CZ2       0.020
 MIB      plan-3    CZ3       0.020
 MIB      plan-3    CH2       0.020
 MIB      plan-3    CN1       0.020
 MIB      plan-3    HE3       0.020
 MIB      plan-3    HZ2       0.020
 MIB      plan-3    HZ3       0.020
 MIB      plan-3    HH2       0.020
 MIB      plan-3    HB        0.020
# ------------------------------------------------------
