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
MRM      MRM '4-AMINOPIPERIDINE-1-CARBOXYLIC ACID ' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MRM
#
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
 MRM           O      O    O         0.000      0.000    0.000    0.000
 MRM           C      C    C         0.000     -0.626   -0.144    1.032
 MRM           OXT    O    OH1       0.000     -0.006   -0.018    2.218
 MRM           HXT    H    H         0.000      0.930    0.186    2.076
 MRM           NM     N    N         0.000     -1.943   -0.428    0.986
 MRM           CM3    C    CH2       0.000     -2.633   -0.569   -0.302
 MRM           HM31   H    H         0.000     -2.961   -1.602   -0.436
 MRM           HM32   H    H         0.000     -1.958   -0.294   -1.116
 MRM           CM2    C    CH2       0.000     -3.851    0.360   -0.312
 MRM           HM22   H    H         0.000     -4.427    0.195   -1.225
 MRM           HM21   H    H         0.000     -3.517    1.399   -0.277
 MRM           CM4    C    CH2       0.000     -2.713   -0.607    2.224
 MRM           HM41   H    H         0.000     -2.090   -0.358    3.086
 MRM           HM42   H    H         0.000     -3.047   -1.643    2.305
 MRM           CM5    C    CH2       0.000     -3.929    0.322    2.185
 MRM           HM51   H    H         0.000     -3.594    1.362    2.201
 MRM           HM52   H    H         0.000     -4.561    0.132    3.055
 MRM           CM1    C    CH1       0.000     -4.726    0.062    0.907
 MRM           HM1    H    H         0.000     -5.042   -0.990    0.882
 MRM           NB     N    NH2       0.000     -5.912    0.929    0.881
 MRM           HNB2   H    H         0.000     -6.042    1.594    0.128
 MRM           HNB1   H    H         0.000     -6.606    0.867    1.616
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
 MRM      O      n/a    C      START
 MRM      C      O      NM     .
 MRM      OXT    C      HXT    .
 MRM      HXT    OXT    .      .
 MRM      NM     C      CM4    .
 MRM      CM3    NM     CM2    .
 MRM      HM31   CM3    .      .
 MRM      HM32   CM3    .      .
 MRM      CM2    CM3    HM21   .
 MRM      HM22   CM2    .      .
 MRM      HM21   CM2    .      .
 MRM      CM4    NM     CM5    .
 MRM      HM41   CM4    .      .
 MRM      HM42   CM4    .      .
 MRM      CM5    CM4    CM1    .
 MRM      HM51   CM5    .      .
 MRM      HM52   CM5    .      .
 MRM      CM1    CM5    NB     .
 MRM      HM1    CM1    .      .
 MRM      NB     CM1    HNB1   .
 MRM      HNB2   NB     .      .
 MRM      HNB1   NB     .      END
 MRM      CM1    CM2    .    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
 MRM      NB     CM1       single      1.450    0.020
 MRM      HNB1   NB        single      1.010    0.020
 MRM      HNB2   NB        single      1.010    0.020
 MRM      CM1    CM2       single      1.524    0.020
 MRM      CM1    CM5       single      1.524    0.020
 MRM      HM1    CM1       single      1.099    0.020
 MRM      CM2    CM3       single      1.524    0.020
 MRM      HM21   CM2       single      1.092    0.020
 MRM      HM22   CM2       single      1.092    0.020
 MRM      CM5    CM4       single      1.524    0.020
 MRM      HM51   CM5       single      1.092    0.020
 MRM      HM52   CM5       single      1.092    0.020
 MRM      CM3    NM        single      1.455    0.020
 MRM      HM31   CM3       single      1.092    0.020
 MRM      HM32   CM3       single      1.092    0.020
 MRM      CM4    NM        single      1.455    0.020
 MRM      NM     C         single      1.330    0.020
 MRM      HM41   CM4       single      1.092    0.020
 MRM      HM42   CM4       single      1.092    0.020
 MRM      C      O         double      1.220    0.020
 MRM      OXT    C         single      1.330    0.020
 MRM      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
 MRM      O      C      OXT     119.000    3.000
 MRM      O      C      NM      123.000    3.000
 MRM      OXT    C      NM      120.000    3.000
 MRM      C      OXT    HXT     109.470    3.000
 MRM      C      NM     CM3     127.000    3.000
 MRM      C      NM     CM4     127.000    3.000
 MRM      CM3    NM     CM4     120.000    3.000
 MRM      NM     CM3    HM31    109.470    3.000
 MRM      NM     CM3    HM32    109.470    3.000
 MRM      NM     CM3    CM2     105.000    3.000
 MRM      HM31   CM3    HM32    107.900    3.000
 MRM      HM31   CM3    CM2     109.470    3.000
 MRM      HM32   CM3    CM2     109.470    3.000
 MRM      CM3    CM2    HM22    109.470    3.000
 MRM      CM3    CM2    HM21    109.470    3.000
 MRM      CM3    CM2    CM1     111.000    3.000
 MRM      HM22   CM2    HM21    107.900    3.000
 MRM      HM22   CM2    CM1     109.470    3.000
 MRM      HM21   CM2    CM1     109.470    3.000
 MRM      NM     CM4    HM41    109.470    3.000
 MRM      NM     CM4    HM42    109.470    3.000
 MRM      NM     CM4    CM5     105.000    3.000
 MRM      HM41   CM4    HM42    107.900    3.000
 MRM      HM41   CM4    CM5     109.470    3.000
 MRM      HM42   CM4    CM5     109.470    3.000
 MRM      CM4    CM5    HM51    109.470    3.000
 MRM      CM4    CM5    HM52    109.470    3.000
 MRM      CM4    CM5    CM1     111.000    3.000
 MRM      HM51   CM5    HM52    107.900    3.000
 MRM      HM51   CM5    CM1     109.470    3.000
 MRM      HM52   CM5    CM1     109.470    3.000
 MRM      CM5    CM1    HM1     108.340    3.000
 MRM      CM5    CM1    NB      109.470    3.000
 MRM      CM5    CM1    CM2     109.470    3.000
 MRM      HM1    CM1    NB      109.470    3.000
 MRM      HM1    CM1    CM2     108.340    3.000
 MRM      NB     CM1    CM2     109.470    3.000
 MRM      CM1    NB     HNB2    120.000    3.000
 MRM      CM1    NB     HNB1    120.000    3.000
 MRM      HNB2   NB     HNB1    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
 MRM      var_1    O      C      OXT    HXT        0.048   20.000   1
 MRM      CONST_1  O      C      NM     CM4      180.000    0.000   0
 MRM      var_2    C      NM     CM3    CM2     -120.000   20.000   1
 MRM      var_3    NM     CM3    CM2    CM1      -60.000   20.000   3
 MRM      var_4    C      NM     CM4    CM5      120.000   20.000   1
 MRM      var_5    NM     CM4    CM5    CM1       60.000   20.000   3
 MRM      var_6    CM4    CM5    CM1    NB       180.000   20.000   3
 MRM      var_7    CM5    CM1    CM2    CM3       60.000   20.000   3
 MRM      var_8    CM5    CM1    NB     HNB1     -59.909   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
 MRM      chir_01  CM1    NB     CM2    CM5       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
 MRM      plan-1    NB        0.020
 MRM      plan-1    CM1       0.020
 MRM      plan-1    HNB1      0.020
 MRM      plan-1    HNB2      0.020
 MRM      plan-2    NM        0.020
 MRM      plan-2    CM3       0.020
 MRM      plan-2    CM4       0.020
 MRM      plan-2    C         0.020
 MRM      plan-3    C         0.020
 MRM      plan-3    NM        0.020
 MRM      plan-3    O         0.020
 MRM      plan-3    OXT       0.020
# ------------------------------------------------------
