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
AYC      AYC 'ALAREMYCIN 2                        ' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AYC
#
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
 AYC           OXT    O    O         0.000      0.000    0.000    0.000
 AYC           CAU    C    C         0.000     -1.026   -0.585    0.252
 AYC           CAM    C    CH2       0.000     -2.351    0.015   -0.140
 AYC           HAM1   H    H         0.000     -2.959    0.168    0.754
 AYC           HAM2   H    H         0.000     -2.870   -0.665   -0.820
 AYC           CAL    C    CH2       0.000     -2.117    1.357   -0.837
 AYC           HAL1   H    H         0.000     -1.509    1.201   -1.731
 AYC           HAL2   H    H         0.000     -1.597    2.034   -0.157
 AYC           CAS    C    C         0.000     -3.443    1.957   -1.229
 AYC           OAE    O    OC       -0.500     -4.506    1.350   -0.969
 AYC           OAG    O    OC       -0.500     -3.481    3.061   -1.816
 AYC           CAR    C    CH1       0.000     -0.981   -1.916    0.959
 AYC           HAR    H    H         0.000     -1.795   -1.967    1.695
 AYC           CAA    C    CH3       0.000     -1.145   -3.042   -0.064
 AYC           HAA3   H    H         0.000     -0.360   -2.993   -0.774
 AYC           HAA2   H    H         0.000     -1.114   -3.978    0.432
 AYC           HAA1   H    H         0.000     -2.075   -2.937   -0.560
 AYC           NAP    N    NH1       0.000      0.306   -2.061    1.644
 AYC           HAP    H    H         0.000      1.114   -1.553    1.313
 AYC           CAQ    C    C         0.000      0.412   -2.873    2.714
 AYC           OAD    O    O         0.000     -0.558   -3.484    3.110
 AYC           CAB    C    CH3       0.000      1.737   -3.028    3.414
 AYC           HAB3   H    H         0.000      2.293   -2.131    3.323
 AYC           HAB2   H    H         0.000      1.573   -3.238    4.440
 AYC           HAB1   H    H         0.000      2.280   -3.824    2.974
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
 AYC      OXT    n/a    CAU    START
 AYC      CAU    OXT    CAR    .
 AYC      CAM    CAU    CAL    .
 AYC      HAM1   CAM    .      .
 AYC      HAM2   CAM    .      .
 AYC      CAL    CAM    CAS    .
 AYC      HAL1   CAL    .      .
 AYC      HAL2   CAL    .      .
 AYC      CAS    CAL    OAG    .
 AYC      OAE    CAS    .      .
 AYC      OAG    CAS    .      .
 AYC      CAR    CAU    NAP    .
 AYC      HAR    CAR    .      .
 AYC      CAA    CAR    HAA1   .
 AYC      HAA3   CAA    .      .
 AYC      HAA2   CAA    .      .
 AYC      HAA1   CAA    .      .
 AYC      NAP    CAR    CAQ    .
 AYC      HAP    NAP    .      .
 AYC      CAQ    NAP    CAB    .
 AYC      OAD    CAQ    .      .
 AYC      CAB    CAQ    HAB1   .
 AYC      HAB3   CAB    .      .
 AYC      HAB2   CAB    .      .
 AYC      HAB1   CAB    .      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
 AYC      OAD    CAQ       double      1.220    0.020
 AYC      CAB    CAQ       single      1.500    0.020
 AYC      CAQ    NAP       single      1.330    0.020
 AYC      NAP    CAR       single      1.450    0.020
 AYC      CAA    CAR       single      1.524    0.020
 AYC      CAR    CAU       single      1.500    0.020
 AYC      CAM    CAU       single      1.510    0.020
 AYC      CAU    OXT       double      1.220    0.020
 AYC      CAL    CAM       single      1.524    0.020
 AYC      CAS    CAL       single      1.510    0.020
 AYC      OAG    CAS       deloc       1.250    0.020
 AYC      OAE    CAS       deloc       1.250    0.020
 AYC      HAB1   CAB       single      1.059    0.020
 AYC      HAB2   CAB       single      1.059    0.020
 AYC      HAB3   CAB       single      1.059    0.020
 AYC      HAP    NAP       single      1.010    0.020
 AYC      HAR    CAR       single      1.099    0.020
 AYC      HAA1   CAA       single      1.059    0.020
 AYC      HAA2   CAA       single      1.059    0.020
 AYC      HAA3   CAA       single      1.059    0.020
 AYC      HAM1   CAM       single      1.092    0.020
 AYC      HAM2   CAM       single      1.092    0.020
 AYC      HAL1   CAL       single      1.092    0.020
 AYC      HAL2   CAL       single      1.092    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
 AYC      OXT    CAU    CAM     120.500    3.000
 AYC      OXT    CAU    CAR     120.500    3.000
 AYC      CAM    CAU    CAR     120.000    3.000
 AYC      CAU    CAM    HAM1    109.470    3.000
 AYC      CAU    CAM    HAM2    109.470    3.000
 AYC      CAU    CAM    CAL     109.470    3.000
 AYC      HAM1   CAM    HAM2    107.900    3.000
 AYC      HAM1   CAM    CAL     109.470    3.000
 AYC      HAM2   CAM    CAL     109.470    3.000
 AYC      CAM    CAL    HAL1    109.470    3.000
 AYC      CAM    CAL    HAL2    109.470    3.000
 AYC      CAM    CAL    CAS     109.470    3.000
 AYC      HAL1   CAL    HAL2    107.900    3.000
 AYC      HAL1   CAL    CAS     109.470    3.000
 AYC      HAL2   CAL    CAS     109.470    3.000
 AYC      CAL    CAS    OAE     118.500    3.000
 AYC      CAL    CAS    OAG     118.500    3.000
 AYC      OAE    CAS    OAG     123.000    3.000
 AYC      CAU    CAR    HAR     108.810    3.000
 AYC      CAU    CAR    CAA     109.470    3.000
 AYC      CAU    CAR    NAP     111.600    3.000
 AYC      HAR    CAR    CAA     108.340    3.000
 AYC      HAR    CAR    NAP     108.550    3.000
 AYC      CAA    CAR    NAP     110.000    3.000
 AYC      CAR    CAA    HAA3    109.470    3.000
 AYC      CAR    CAA    HAA2    109.470    3.000
 AYC      CAR    CAA    HAA1    109.470    3.000
 AYC      HAA3   CAA    HAA2    109.470    3.000
 AYC      HAA3   CAA    HAA1    109.470    3.000
 AYC      HAA2   CAA    HAA1    109.470    3.000
 AYC      CAR    NAP    HAP     118.500    3.000
 AYC      CAR    NAP    CAQ     121.500    3.000
 AYC      HAP    NAP    CAQ     120.000    3.000
 AYC      NAP    CAQ    OAD     123.000    3.000
 AYC      NAP    CAQ    CAB     116.500    3.000
 AYC      OAD    CAQ    CAB     123.000    3.000
 AYC      CAQ    CAB    HAB3    109.470    3.000
 AYC      CAQ    CAB    HAB2    109.470    3.000
 AYC      CAQ    CAB    HAB1    109.470    3.000
 AYC      HAB3   CAB    HAB2    109.470    3.000
 AYC      HAB3   CAB    HAB1    109.470    3.000
 AYC      HAB2   CAB    HAB1    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
 AYC      var_1    OXT    CAU    CAM    CAL       -0.032   20.000   3
 AYC      var_2    CAU    CAM    CAL    CAS     -179.961   20.000   3
 AYC      var_3    CAM    CAL    CAS    OAG     -179.963   20.000   3
 AYC      var_4    OXT    CAU    CAR    NAP       20.018   20.000   3
 AYC      var_5    CAU    CAR    CAA    HAA1     -60.003   20.000   3
 AYC      var_6    CAU    CAR    NAP    CAQ      155.004   20.000   3
 AYC      CONST_1  CAR    NAP    CAQ    CAB      180.000    0.000   0
 AYC      var_7    NAP    CAQ    CAB    HAB1     -89.714   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
 AYC      chir_01  CAR    NAP    CAA    CAU       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
 AYC      plan-1    CAQ       0.020
 AYC      plan-1    OAD       0.020
 AYC      plan-1    CAB       0.020
 AYC      plan-1    NAP       0.020
 AYC      plan-1    HAP       0.020
 AYC      plan-2    NAP       0.020
 AYC      plan-2    CAQ       0.020
 AYC      plan-2    CAR       0.020
 AYC      plan-2    HAP       0.020
 AYC      plan-3    CAU       0.020
 AYC      plan-3    CAR       0.020
 AYC      plan-3    CAM       0.020
 AYC      plan-3    OXT       0.020
 AYC      plan-4    CAS       0.020
 AYC      plan-4    CAL       0.020
 AYC      plan-4    OAG       0.020
 AYC      plan-4    OAE       0.020
# ------------------------------------------------------
