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
NCB      NCB 'N-CARBAMOYL-ALANINE                 ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NCB
#
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
 NCB           O3     O    O         0.000      0.000    0.000    0.000
 NCB           C3     C    C         0.000     -0.956   -0.468   -0.585
 NCB           N2     N    NH2       0.000     -0.827   -0.887   -1.859
 NCB           H21    H    H         0.000     -1.621   -1.279   -2.351
 NCB           H22    H    H         0.000      0.066   -0.814   -2.333
 NCB           N      N    NH1       0.000     -2.147   -0.566    0.039
 NCB           H      H    H         0.000     -2.942   -0.955   -0.448
 NCB           CA     C    CH1       0.000     -2.288   -0.110    1.423
 NCB           HA     H    H         0.000     -1.585    0.714    1.610
 NCB           CB     C    CH3       0.000     -1.981   -1.267    2.375
 NCB           HB1    H    H         0.000     -0.990   -1.606    2.214
 NCB           HB2    H    H         0.000     -2.083   -0.938    3.376
 NCB           HB3    H    H         0.000     -2.658   -2.062    2.195
 NCB           C      C    C         0.000     -3.697    0.370    1.653
 NCB           O      O    OC       -0.500     -4.530    0.333    0.721
 NCB           OXT    O    OC       -0.500     -4.036    0.805    2.776
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
 NCB      O3     n/a    C3     START
 NCB      C3     O3     N      .
 NCB      N2     C3     H22    .
 NCB      H21    N2     .      .
 NCB      H22    N2     .      .
 NCB      N      C3     CA     .
 NCB      H      N      .      .
 NCB      CA     N      C      .
 NCB      HA     CA     .      .
 NCB      CB     CA     HB3    .
 NCB      HB1    CB     .      .
 NCB      HB2    CB     .      .
 NCB      HB3    CB     .      .
 NCB      C      CA     OXT    .
 NCB      O      C      .      .
 NCB      OXT    C      .      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
 NCB      CA     N         single      1.450    0.020
 NCB      N      C3        single      1.330    0.020
 NCB      H      N         single      1.010    0.020
 NCB      C      CA        single      1.500    0.020
 NCB      CB     CA        single      1.524    0.020
 NCB      HA     CA        single      1.099    0.020
 NCB      O      C         deloc       1.250    0.020
 NCB      OXT    C         deloc       1.250    0.020
 NCB      HB3    CB        single      1.059    0.020
 NCB      HB2    CB        single      1.059    0.020
 NCB      HB1    CB        single      1.059    0.020
 NCB      C3     O3        double      1.220    0.020
 NCB      N2     C3        single      1.332    0.020
 NCB      H22    N2        single      1.010    0.020
 NCB      H21    N2        single      1.010    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
 NCB      O3     C3     N2      123.000    3.000
 NCB      O3     C3     N       123.000    3.000
 NCB      N2     C3     N       120.000    3.000
 NCB      C3     N2     H21     120.000    3.000
 NCB      C3     N2     H22     120.000    3.000
 NCB      H21    N2     H22     120.000    3.000
 NCB      C3     N      H       120.000    3.000
 NCB      C3     N      CA      121.500    3.000
 NCB      H      N      CA      118.500    3.000
 NCB      N      CA     HA      108.550    3.000
 NCB      N      CA     CB      110.000    3.000
 NCB      N      CA     C       111.600    3.000
 NCB      HA     CA     CB      108.340    3.000
 NCB      HA     CA     C       108.810    3.000
 NCB      CB     CA     C       109.470    3.000
 NCB      CA     CB     HB1     109.470    3.000
 NCB      CA     CB     HB2     109.470    3.000
 NCB      CA     CB     HB3     109.470    3.000
 NCB      HB1    CB     HB2     109.470    3.000
 NCB      HB1    CB     HB3     109.470    3.000
 NCB      HB2    CB     HB3     109.470    3.000
 NCB      CA     C      O       118.500    3.000
 NCB      CA     C      OXT     118.500    3.000
 NCB      O      C      OXT     123.000    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
 NCB      CONST_1  O3     C3     N2     H22        0.000    0.000   0
 NCB      CONST_2  O3     C3     N      CA         0.000    0.000   0
 NCB      var_1    C3     N      CA     C        150.005   20.000   3
 NCB      var_2    N      CA     CB     HB3      -60.009   20.000   3
 NCB      var_3    N      CA     C      OXT      179.981   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
 NCB      chir_01  CA     N      C      CB        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
 NCB      plan-1    N         0.020
 NCB      plan-1    CA        0.020
 NCB      plan-1    C3        0.020
 NCB      plan-1    H         0.020
 NCB      plan-2    C         0.020
 NCB      plan-2    CA        0.020
 NCB      plan-2    O         0.020
 NCB      plan-2    OXT       0.020
 NCB      plan-3    C3        0.020
 NCB      plan-3    N         0.020
 NCB      plan-3    O3        0.020
 NCB      plan-3    N2        0.020
 NCB      plan-3    H         0.020
 NCB      plan-3    H21       0.020
 NCB      plan-3    H22       0.020
 NCB      plan-4    N2        0.020
 NCB      plan-4    C3        0.020
 NCB      plan-4    H22       0.020
 NCB      plan-4    H21       0.020
# ------------------------------------------------------
