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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
9DX 9DX '"(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-h' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9DX
#
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
9DX O O OC -0.500 0.000 0.000 0.000
9DX C C C 0.000 -0.912 -0.856 -0.031
9DX OXT O OC -0.500 -0.655 -2.053 0.227
9DX CA C CH1 0.000 -2.320 -0.446 -0.378
9DX HA H H 0.000 -2.296 0.295 -1.190
9DX N N NH2 0.000 -3.080 -1.625 -0.813
9DX HNA H H 0.000 -3.876 -1.947 -0.275
9DX HN H H 0.000 -2.814 -2.124 -1.653
9DX CB C CH2 0.000 -2.990 0.169 0.853
9DX HB H H 0.000 -2.376 0.989 1.229
9DX HBA H H 0.000 -3.093 -0.593 1.629
9DX CAS C CT 0.000 -4.373 0.699 0.469
9DX CAN C C 0.000 -4.253 1.646 -0.697
9DX OAE O OC -0.500 -4.183 2.879 -0.495
9DX OAC O OC -0.500 -4.221 1.201 -1.865
9DX CAJ C CH2 0.000 -5.009 1.427 1.673
9DX HAJ H H 0.000 -4.936 2.514 1.603
9DX HAJA H H 0.000 -4.606 1.098 2.633
9DX CAQ C CH1 0.000 -6.505 0.995 1.560
9DX HAQ H H 0.000 -7.036 1.035 2.521
9DX CAR C CH1 0.000 -6.333 -0.442 1.030
9DX HAR H H 0.000 -6.069 -1.098 1.870
9DX OAL O O2 0.000 -5.234 -0.396 0.120
9DX OAK O O2 0.000 -7.097 1.829 0.563
9DX CAG C CH2 0.000 -8.345 1.377 0.043
9DX HAG H H 0.000 -8.732 2.102 -0.676
9DX HAGA H H 0.000 -9.064 1.255 0.856
9DX CAH C CH2 0.000 -8.126 0.029 -0.655
9DX HAH H H 0.000 -7.396 0.138 -1.459
9DX HAHA H H 0.000 -9.068 -0.336 -1.068
9DX CAP C CH1 0.000 -7.601 -0.966 0.382
9DX HAP H H 0.000 -8.366 -1.120 1.156
9DX OAF O OH1 0.000 -7.322 -2.212 -0.259
9DX HOAF H H 0.000 -8.128 -2.548 -0.673
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
9DX O n/a C START
9DX C O CA .
9DX OXT C . .
9DX CA C CB .
9DX HA CA . .
9DX N CA HN .
9DX HNA N . .
9DX HN N . .
9DX CB CA CAS .
9DX HB CB . .
9DX HBA CB . .
9DX CAS CB CAJ .
9DX CAN CAS OAC .
9DX OAE CAN . .
9DX OAC CAN . .
9DX CAJ CAS CAQ .
9DX HAJ CAJ . .
9DX HAJA CAJ . .
9DX CAQ CAJ OAK .
9DX HAQ CAQ . .
9DX CAR CAQ OAL .
9DX HAR CAR . .
9DX OAL CAR . .
9DX OAK CAQ CAG .
9DX CAG OAK CAH .
9DX HAG CAG . .
9DX HAGA CAG . .
9DX CAH CAG CAP .
9DX HAH CAH . .
9DX HAHA CAH . .
9DX CAP CAH OAF .
9DX HAP CAP . .
9DX OAF CAP HOAF .
9DX HOAF OAF . END
9DX CAS OAL . ADD
9DX CAR CAP . 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
9DX OAC CAN deloc 1.250 0.020
9DX OAE CAN deloc 1.250 0.020
9DX CAN CAS single 1.507 0.020
9DX CAS CB single 1.524 0.020
9DX CAS OAL single 1.426 0.020
9DX CAJ CAS single 1.524 0.020
9DX CB CA single 1.524 0.020
9DX N CA single 1.450 0.020
9DX CA C single 1.500 0.020
9DX OXT C deloc 1.250 0.020
9DX C O deloc 1.250 0.020
9DX OAL CAR single 1.426 0.020
9DX CAR CAP single 1.524 0.020
9DX CAR CAQ single 1.524 0.020
9DX OAF CAP single 1.432 0.020
9DX CAP CAH single 1.524 0.020
9DX CAH CAG single 1.524 0.020
9DX CAG OAK single 1.426 0.020
9DX OAK CAQ single 1.426 0.020
9DX CAQ CAJ single 1.524 0.020
9DX HB CB single 1.092 0.020
9DX HBA CB single 1.092 0.020
9DX HA CA single 1.099 0.020
9DX HN N single 1.010 0.020
9DX HNA N single 1.010 0.020
9DX HAR CAR single 1.099 0.020
9DX HAP CAP single 1.099 0.020
9DX HOAF OAF single 0.967 0.020
9DX HAH CAH single 1.092 0.020
9DX HAHA CAH single 1.092 0.020
9DX HAG CAG single 1.092 0.020
9DX HAGA CAG single 1.092 0.020
9DX HAQ CAQ single 1.099 0.020
9DX HAJ CAJ single 1.092 0.020
9DX HAJA CAJ 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
9DX O C OXT 123.000 3.000
9DX O C CA 118.500 3.000
9DX OXT C CA 118.500 3.000
9DX C CA HA 108.810 3.000
9DX C CA N 109.470 3.000
9DX C CA CB 109.470 3.000
9DX HA CA N 109.470 3.000
9DX HA CA CB 108.340 3.000
9DX N CA CB 109.470 3.000
9DX CA N HNA 120.000 3.000
9DX CA N HN 120.000 3.000
9DX HNA N HN 120.000 3.000
9DX CA CB HB 109.470 3.000
9DX CA CB HBA 109.470 3.000
9DX CA CB CAS 111.000 3.000
9DX HB CB HBA 107.900 3.000
9DX HB CB CAS 109.470 3.000
9DX HBA CB CAS 109.470 3.000
9DX CB CAS CAN 109.470 3.000
9DX CB CAS CAJ 111.000 3.000
9DX CB CAS OAL 109.470 3.000
9DX CAN CAS CAJ 109.470 3.000
9DX CAN CAS OAL 109.470 3.000
9DX CAJ CAS OAL 109.470 3.000
9DX CAS CAN OAE 118.500 3.000
9DX CAS CAN OAC 118.500 3.000
9DX OAE CAN OAC 123.000 3.000
9DX CAS CAJ HAJ 109.470 3.000
9DX CAS CAJ HAJA 109.470 3.000
9DX CAS CAJ CAQ 111.000 3.000
9DX HAJ CAJ HAJA 107.900 3.000
9DX HAJ CAJ CAQ 109.470 3.000
9DX HAJA CAJ CAQ 109.470 3.000
9DX CAJ CAQ HAQ 108.340 3.000
9DX CAJ CAQ CAR 111.000 3.000
9DX CAJ CAQ OAK 109.470 3.000
9DX HAQ CAQ CAR 108.340 3.000
9DX HAQ CAQ OAK 109.470 3.000
9DX CAR CAQ OAK 109.470 3.000
9DX CAQ CAR HAR 108.340 3.000
9DX CAQ CAR OAL 109.470 3.000
9DX CAQ CAR CAP 111.000 3.000
9DX HAR CAR OAL 109.470 3.000
9DX HAR CAR CAP 108.340 3.000
9DX OAL CAR CAP 109.470 3.000
9DX CAR OAL CAS 111.800 3.000
9DX CAQ OAK CAG 111.800 3.000
9DX OAK CAG HAG 109.470 3.000
9DX OAK CAG HAGA 109.470 3.000
9DX OAK CAG CAH 109.470 3.000
9DX HAG CAG HAGA 107.900 3.000
9DX HAG CAG CAH 109.470 3.000
9DX HAGA CAG CAH 109.470 3.000
9DX CAG CAH HAH 109.470 3.000
9DX CAG CAH HAHA 109.470 3.000
9DX CAG CAH CAP 111.000 3.000
9DX HAH CAH HAHA 107.900 3.000
9DX HAH CAH CAP 109.470 3.000
9DX HAHA CAH CAP 109.470 3.000
9DX CAH CAP HAP 108.340 3.000
9DX CAH CAP OAF 109.470 3.000
9DX CAH CAP CAR 111.000 3.000
9DX HAP CAP OAF 109.470 3.000
9DX HAP CAP CAR 108.340 3.000
9DX OAF CAP CAR 109.470 3.000
9DX CAP OAF HOAF 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
9DX var_1 O C CA CB -79.966 20.000 3
9DX var_2 C CA N HN -63.963 20.000 1
9DX var_3 C CA CB CAS 174.972 20.000 3
9DX var_4 CA CB CAS CAJ -175.237 20.000 1
9DX var_5 CB CAS OAL CAR 120.000 20.000 1
9DX var_6 CB CAS CAN OAC 84.270 20.000 1
9DX var_7 CB CAS CAJ CAQ -150.000 20.000 1
9DX var_8 CAS CAJ CAQ OAK -90.000 20.000 3
9DX var_9 CAJ CAQ CAR OAL -30.000 20.000 3
9DX var_10 CAQ CAR CAP CAH 60.000 20.000 3
9DX var_11 CAQ CAR OAL CAS 30.000 20.000 1
9DX var_12 CAJ CAQ OAK CAG 150.000 20.000 1
9DX var_13 CAQ OAK CAG CAH -60.000 20.000 1
9DX var_14 OAK CAG CAH CAP 60.000 20.000 3
9DX var_15 CAG CAH CAP OAF 180.000 20.000 3
9DX var_16 CAH CAP OAF HOAF -58.916 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
9DX chir_01 CAS CAN CB OAL positiv
9DX chir_02 CA CB N C positiv
9DX chir_03 CAR OAL CAP CAQ positiv
9DX chir_04 CAP CAR OAF CAH positiv
9DX chir_05 CAQ CAR OAK CAJ 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
9DX plan-1 CAN 0.020
9DX plan-1 OAC 0.020
9DX plan-1 OAE 0.020
9DX plan-1 CAS 0.020
9DX plan-2 N 0.020
9DX plan-2 CA 0.020
9DX plan-2 HN 0.020
9DX plan-2 HNA 0.020
9DX plan-3 C 0.020
9DX plan-3 CA 0.020
9DX plan-3 OXT 0.020
9DX plan-3 O 0.020
# ------------------------------------------------------
|
