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
BTL      BTL 'BETAINE ALDEHYDE                    ' non-polymer        19   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BTL
#
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
 BTL           C1     C    CH3       0.000      0.000    0.000    0.000
 BTL           H11    H    H         0.000      0.356    0.795    0.602
 BTL           H12    H    H         0.000      0.430   -0.911    0.327
 BTL           H13    H    H         0.000      0.267    0.174   -1.010
 BTL           N      N    NT        1.000     -1.462   -0.082    0.113
 BTL           C2     C    CH3       0.000     -1.957   -1.184   -0.723
 BTL           H23    H    H         0.000     -1.528   -2.095   -0.397
 BTL           H22    H    H         0.000     -3.012   -1.242   -0.643
 BTL           H21    H    H         0.000     -1.689   -1.010   -1.733
 BTL           C3     C    CH3       0.000     -2.059    1.182   -0.341
 BTL           H33    H    H         0.000     -1.703    1.977    0.262
 BTL           H32    H    H         0.000     -1.791    1.357   -1.350
 BTL           H31    H    H         0.000     -3.113    1.123   -0.260
 BTL           CA     C    CH2       0.000     -1.833   -0.324    1.513
 BTL           HA1    H    H         0.000     -1.465    0.495    2.134
 BTL           HA2    H    H         0.000     -1.388   -1.263    1.850
 BTL           C      C    C1        0.000     -3.333   -0.408    1.628
 BTL           H      H    H         0.000     -3.947    0.398    1.263
 BTL           O1     O    O         0.000     -3.848   -1.380    2.128
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
 BTL      C1     n/a    N      START
 BTL      H11    C1     .      .
 BTL      H12    C1     .      .
 BTL      H13    C1     .      .
 BTL      N      C1     CA     .
 BTL      C2     N      H21    .
 BTL      H23    C2     .      .
 BTL      H22    C2     .      .
 BTL      H21    C2     .      .
 BTL      C3     N      H31    .
 BTL      H33    C3     .      .
 BTL      H32    C3     .      .
 BTL      H31    C3     .      .
 BTL      CA     N      C      .
 BTL      HA1    CA     .      .
 BTL      HA2    CA     .      .
 BTL      C      CA     O1     .
 BTL      H      C      .      .
 BTL      O1     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
 BTL      O1     C         double      1.220    0.020
 BTL      C      CA        single      1.510    0.020
 BTL      H      C         single      1.077    0.020
 BTL      CA     N         single      1.469    0.020
 BTL      HA1    CA        single      1.092    0.020
 BTL      HA2    CA        single      1.092    0.020
 BTL      C3     N         single      1.469    0.020
 BTL      C2     N         single      1.469    0.020
 BTL      N      C1        single      1.469    0.020
 BTL      H31    C3        single      1.059    0.020
 BTL      H32    C3        single      1.059    0.020
 BTL      H33    C3        single      1.059    0.020
 BTL      H21    C2        single      1.059    0.020
 BTL      H22    C2        single      1.059    0.020
 BTL      H23    C2        single      1.059    0.020
 BTL      H11    C1        single      1.059    0.020
 BTL      H12    C1        single      1.059    0.020
 BTL      H13    C1        single      1.059    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
 BTL      H11    C1     H12     109.470    3.000
 BTL      H11    C1     H13     109.470    3.000
 BTL      H12    C1     H13     109.470    3.000
 BTL      H11    C1     N       109.470    3.000
 BTL      H12    C1     N       109.470    3.000
 BTL      H13    C1     N       109.470    3.000
 BTL      C1     N      C2      109.470    3.000
 BTL      C1     N      C3      109.470    3.000
 BTL      C1     N      CA      109.470    3.000
 BTL      C2     N      C3      109.470    3.000
 BTL      C2     N      CA      109.470    3.000
 BTL      C3     N      CA      109.470    3.000
 BTL      N      C2     H23     109.470    3.000
 BTL      N      C2     H22     109.470    3.000
 BTL      N      C2     H21     109.470    3.000
 BTL      H23    C2     H22     109.470    3.000
 BTL      H23    C2     H21     109.470    3.000
 BTL      H22    C2     H21     109.470    3.000
 BTL      N      C3     H33     109.470    3.000
 BTL      N      C3     H32     109.470    3.000
 BTL      N      C3     H31     109.470    3.000
 BTL      H33    C3     H32     109.470    3.000
 BTL      H33    C3     H31     109.470    3.000
 BTL      H32    C3     H31     109.470    3.000
 BTL      N      CA     HA1     109.470    3.000
 BTL      N      CA     HA2     109.470    3.000
 BTL      N      CA     C       109.500    3.000
 BTL      HA1    CA     HA2     107.900    3.000
 BTL      HA1    CA     C       109.470    3.000
 BTL      HA2    CA     C       109.470    3.000
 BTL      CA     C      H       120.000    3.000
 BTL      CA     C      O1      120.500    3.000
 BTL      H      C      O1      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
 BTL      var_1    H13    C1     N      CA       179.971   20.000   1
 BTL      var_2    C1     N      C2     H21      -59.947   20.000   1
 BTL      var_3    C1     N      C3     H31      179.955   20.000   1
 BTL      var_4    C1     N      CA     C       -179.989   20.000   1
 BTL      var_5    N      CA     C      O1       125.037   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
 BTL      chir_01  N      CA     C3     C2        positiv
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
 BTL      plan-1    C         0.020
 BTL      plan-1    O1        0.000
 BTL      plan-1    CA        0.000
 BTL      plan-1    H         0.000
# ------------------------------------------------------
