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
BOC      BOC 'TERT-BUTYL HYDROGEN CARBONATE       ' non-polymer        18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BOC
#
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
 BOC           O3     O    OH1       0.000      0.000    0.000    0.000
 BOC           H3     H    H         0.000      0.024    0.181    0.958
 BOC           C      C    C         0.000     -1.317   -0.346   -0.414
 BOC           O1     O    O         0.000     -2.056   -0.324    0.531
 BOC           O2     O    O2        0.000     -1.810    0.530   -1.424
 BOC           CT     C    CT        0.000     -3.114    0.163   -1.878
 BOC           C3     C    CH3       0.000     -3.045   -1.244   -2.470
 BOC           H33    H    H         0.000     -4.005   -1.530   -2.815
 BOC           H32    H    H         0.000     -2.362   -1.254   -3.280
 BOC           H31    H    H         0.000     -2.720   -1.925   -1.727
 BOC           C2     C    CH3       0.000     -3.530    1.174   -2.944
 BOC           H23    H    H         0.000     -4.489    0.920   -3.317
 BOC           H22    H    H         0.000     -3.563    2.143   -2.518
 BOC           H21    H    H         0.000     -2.829    1.161   -3.737
 BOC           C1     C    CH3       0.000     -4.074    0.208   -0.690
 BOC           H13    H    H         0.000     -5.053   -0.028   -1.018
 BOC           H12    H    H         0.000     -3.768   -0.497    0.039
 BOC           H11    H    H         0.000     -4.068    1.179   -0.267
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
 BOC      O3     n/a    C      START
 BOC      H3     O3     .      .
 BOC      C      O3     O2     .
 BOC      O1     C      .      .
 BOC      O2     C      CT     .
 BOC      CT     O2     C1     .
 BOC      C3     CT     H31    .
 BOC      H33    C3     .      .
 BOC      H32    C3     .      .
 BOC      H31    C3     .      .
 BOC      C2     CT     H21    .
 BOC      H23    C2     .      .
 BOC      H22    C2     .      .
 BOC      H21    C2     .      .
 BOC      C1     CT     H11    .
 BOC      H13    C1     .      .
 BOC      H12    C1     .      .
 BOC      H11    C1     .      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
 BOC      O1     C         double      1.220    0.020
 BOC      O2     C         single      1.454    0.020
 BOC      CT     O2        single      1.426    0.020
 BOC      C1     CT        single      1.524    0.020
 BOC      C2     CT        single      1.524    0.020
 BOC      C3     CT        single      1.524    0.020
 BOC      C      O3        single      1.330    0.020
 BOC      H11    C1        single      1.059    0.020
 BOC      H12    C1        single      1.059    0.020
 BOC      H13    C1        single      1.059    0.020
 BOC      H21    C2        single      1.059    0.020
 BOC      H22    C2        single      1.059    0.020
 BOC      H23    C2        single      1.059    0.020
 BOC      H31    C3        single      1.059    0.020
 BOC      H32    C3        single      1.059    0.020
 BOC      H33    C3        single      1.059    0.020
 BOC      H3     O3        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
 BOC      H3     O3     C       109.470    3.000
 BOC      O3     C      O1      119.000    3.000
 BOC      O3     C      O2      120.000    3.000
 BOC      O1     C      O2      119.000    3.000
 BOC      C      O2     CT      120.000    3.000
 BOC      O2     CT     C3      109.470    3.000
 BOC      O2     CT     C2      109.470    3.000
 BOC      O2     CT     C1      109.470    3.000
 BOC      C3     CT     C2      111.000    3.000
 BOC      C3     CT     C1      111.000    3.000
 BOC      C2     CT     C1      111.000    3.000
 BOC      CT     C3     H33     109.470    3.000
 BOC      CT     C3     H32     109.470    3.000
 BOC      CT     C3     H31     109.470    3.000
 BOC      H33    C3     H32     109.470    3.000
 BOC      H33    C3     H31     109.470    3.000
 BOC      H32    C3     H31     109.470    3.000
 BOC      CT     C2     H23     109.470    3.000
 BOC      CT     C2     H22     109.470    3.000
 BOC      CT     C2     H21     109.470    3.000
 BOC      H23    C2     H22     109.470    3.000
 BOC      H23    C2     H21     109.470    3.000
 BOC      H22    C2     H21     109.470    3.000
 BOC      CT     C1     H13     109.470    3.000
 BOC      CT     C1     H12     109.470    3.000
 BOC      CT     C1     H11     109.470    3.000
 BOC      H13    C1     H12     109.470    3.000
 BOC      H13    C1     H11     109.470    3.000
 BOC      H12    C1     H11     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
 BOC      var_1    H3     O3     C      O2       121.899   20.000   1
 BOC      var_2    O3     C      O2     CT       177.990   20.000   1
 BOC      var_3    C      O2     CT     C1        59.992   20.000   1
 BOC      var_4    O2     CT     C3     H31       60.168   20.000   1
 BOC      var_5    O2     CT     C2     H21       58.945   20.000   1
 BOC      var_6    O2     CT     C1     H11       57.938   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
 BOC      chir_01  CT     O2     C1     C2        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
 BOC      plan-1    C         0.020
 BOC      plan-1    O1        0.000
 BOC      plan-1    O2        0.000
 BOC      plan-1    O3        0.000
# ------------------------------------------------------
