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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
# ------------------------------------------------------
|
