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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
AJH AJH '"4-({4-[(3R)-3-amino-4-(2,4,5-triflu' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AJH
#
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
AJH FAZ F F 0.000 0.000 0.000 0.000
AJH CAI C CR6 0.000 -0.146 -0.216 -1.326
AJH CAH C CR16 0.000 0.917 -0.699 -2.070
AJH HAH H H 0.000 1.864 -0.908 -1.588
AJH CAK C CR6 0.000 0.768 -0.915 -3.428
AJH FBA F F 0.000 1.806 -1.380 -4.157
AJH CAL C CR6 0.000 -0.448 -0.653 -4.042
AJH FBB F F 0.000 -0.595 -0.862 -5.368
AJH CAM C CR16 0.000 -1.511 -0.176 -3.295
AJH HAM H H 0.000 -2.460 0.028 -3.774
AJH CAG C CR6 0.000 -1.361 0.039 -1.938
AJH CAT C CH2 0.000 -2.519 0.559 -1.126
AJH HAT H H 0.000 -3.244 1.035 -1.789
AJH HATA H H 0.000 -2.155 1.292 -0.402
AJH CAV C CH1 0.000 -3.186 -0.603 -0.387
AJH HAV H H 0.000 -3.472 -1.380 -1.109
AJH NBG N NH2 0.000 -2.246 -1.165 0.591
AJH HNBA H H 0.000 -1.962 -2.135 0.528
AJH HNBG H H 0.000 -1.876 -0.586 1.336
AJH CAF C CH2 0.000 -4.436 -0.097 0.338
AJH HAF H H 0.000 -5.094 0.401 -0.377
AJH HAFA H H 0.000 -4.143 0.611 1.115
AJH CAC C C 0.000 -5.160 -1.261 0.962
AJH OAU O O 0.000 -4.720 -2.385 0.840
AJH NAE N N 0.000 -6.296 -1.054 1.657
AJH CAS C CH2 0.000 -6.863 0.308 1.827
AJH HAS H H 0.000 -6.080 1.050 1.655
AJH HASA H H 0.000 -7.248 0.416 2.843
AJH CAR C CH2 0.000 -7.946 0.512 0.870
AJH HARA H H 0.000 -7.538 0.515 -0.143
AJH HAR H H 0.000 -8.428 1.471 1.069
AJH CBF C CH2 0.000 -7.000 -2.119 2.264
AJH HBF H H 0.000 -7.565 -1.692 3.095
AJH HBFA H H 0.000 -6.252 -2.812 2.653
AJH CBC C CH2 0.000 -7.973 -2.882 1.307
AJH HBC H H 0.000 -8.748 -3.396 1.880
AJH HBCA H H 0.000 -7.426 -3.610 0.704
AJH CBE C CH2 0.000 -8.633 -1.818 0.371
AJH HBE H H 0.000 -9.549 -2.266 -0.020
AJH HBEA H H 0.000 -7.935 -1.643 -0.450
AJH NAD N N 0.000 -8.942 -0.583 1.003
AJH CAA C C 0.000 -10.085 -0.413 1.697
AJH OAN O O 0.000 -10.833 -1.354 1.873
AJH CAB C CR6 0.000 -10.427 0.918 2.245
AJH CAP C CR16 0.000 -9.522 1.588 3.071
AJH HAP H H 0.000 -8.569 1.133 3.311
AJH CAQ C CR16 0.000 -11.655 1.505 1.935
AJH HAQ H H 0.000 -12.357 0.986 1.294
AJH CAY C CR16 0.000 -11.975 2.745 2.445
AJH HAY H H 0.000 -12.928 3.200 2.205
AJH CAO C CR6 0.000 -11.070 3.414 3.271
AJH CAX C CR16 0.000 -9.842 2.827 3.581
AJH HAX H H 0.000 -9.140 3.346 4.222
AJH CAJ C C 0.000 -11.413 4.745 3.818
AJH OAW O OC -0.500 -12.514 5.271 3.540
AJH OBD O OC -0.500 -10.602 5.345 4.558
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
AJH FAZ n/a CAI START
AJH CAI FAZ CAG .
AJH CAH CAI CAK .
AJH HAH CAH . .
AJH CAK CAH CAL .
AJH FBA CAK . .
AJH CAL CAK CAM .
AJH FBB CAL . .
AJH CAM CAL HAM .
AJH HAM CAM . .
AJH CAG CAI CAT .
AJH CAT CAG CAV .
AJH HAT CAT . .
AJH HATA CAT . .
AJH CAV CAT CAF .
AJH HAV CAV . .
AJH NBG CAV HNBG .
AJH HNBA NBG . .
AJH HNBG NBG . .
AJH CAF CAV CAC .
AJH HAF CAF . .
AJH HAFA CAF . .
AJH CAC CAF NAE .
AJH OAU CAC . .
AJH NAE CAC CBF .
AJH CAS NAE CAR .
AJH HAS CAS . .
AJH HASA CAS . .
AJH CAR CAS HAR .
AJH HARA CAR . .
AJH HAR CAR . .
AJH CBF NAE CBC .
AJH HBF CBF . .
AJH HBFA CBF . .
AJH CBC CBF CBE .
AJH HBC CBC . .
AJH HBCA CBC . .
AJH CBE CBC NAD .
AJH HBE CBE . .
AJH HBEA CBE . .
AJH NAD CBE CAA .
AJH CAA NAD CAB .
AJH OAN CAA . .
AJH CAB CAA CAQ .
AJH CAP CAB HAP .
AJH HAP CAP . .
AJH CAQ CAB CAY .
AJH HAQ CAQ . .
AJH CAY CAQ CAO .
AJH HAY CAY . .
AJH CAO CAY CAJ .
AJH CAX CAO HAX .
AJH HAX CAX . .
AJH CAJ CAO OBD .
AJH OAW CAJ . .
AJH OBD CAJ . END
AJH CAP CAX . ADD
AJH NAD CAR . ADD
AJH CAG CAM . 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
AJH CAP CAB double 1.390 0.020
AJH CAP CAX single 1.390 0.020
AJH HAP CAP single 1.083 0.020
AJH CAX CAO double 1.390 0.020
AJH HAX CAX single 1.083 0.020
AJH CAO CAY single 1.390 0.020
AJH CAJ CAO single 1.500 0.020
AJH OBD CAJ deloc 1.250 0.020
AJH OAW CAJ deloc 1.250 0.020
AJH CAY CAQ double 1.390 0.020
AJH HAY CAY single 1.083 0.020
AJH CAQ CAB single 1.390 0.020
AJH HAQ CAQ single 1.083 0.020
AJH CAB CAA single 1.500 0.020
AJH CAA NAD single 1.330 0.020
AJH OAN CAA double 1.220 0.020
AJH NAD CBE single 1.455 0.020
AJH NAD CAR single 1.455 0.020
AJH CAR CAS single 1.524 0.020
AJH HAR CAR single 1.092 0.020
AJH HARA CAR single 1.092 0.020
AJH CAS NAE single 1.455 0.020
AJH HAS CAS single 1.092 0.020
AJH HASA CAS single 1.092 0.020
AJH CBE CBC single 1.524 0.020
AJH HBE CBE single 1.092 0.020
AJH HBEA CBE single 1.092 0.020
AJH CBC CBF single 1.524 0.020
AJH HBC CBC single 1.092 0.020
AJH HBCA CBC single 1.092 0.020
AJH CBF NAE single 1.455 0.020
AJH HBF CBF single 1.092 0.020
AJH HBFA CBF single 1.092 0.020
AJH NAE CAC single 1.330 0.020
AJH OAU CAC double 1.220 0.020
AJH CAC CAF single 1.510 0.020
AJH CAF CAV single 1.524 0.020
AJH HAF CAF single 1.092 0.020
AJH HAFA CAF single 1.092 0.020
AJH CAV CAT single 1.524 0.020
AJH NBG CAV single 1.450 0.020
AJH HAV CAV single 1.099 0.020
AJH HNBG NBG single 1.010 0.020
AJH HNBA NBG single 1.010 0.020
AJH CAT CAG single 1.511 0.020
AJH HAT CAT single 1.092 0.020
AJH HATA CAT single 1.092 0.020
AJH CAG CAI double 1.487 0.020
AJH CAG CAM single 1.390 0.020
AJH CAM CAL double 1.390 0.020
AJH HAM CAM single 1.083 0.020
AJH CAL CAK single 1.487 0.020
AJH FBB CAL single 1.345 0.020
AJH CAK CAH double 1.390 0.020
AJH FBA CAK single 1.345 0.020
AJH CAH CAI single 1.390 0.020
AJH HAH CAH single 1.083 0.020
AJH CAI FAZ single 1.345 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
AJH FAZ CAI CAH 120.000 3.000
AJH FAZ CAI CAG 120.000 3.000
AJH CAH CAI CAG 120.000 3.000
AJH CAI CAH HAH 120.000 3.000
AJH CAI CAH CAK 120.000 3.000
AJH HAH CAH CAK 120.000 3.000
AJH CAH CAK FBA 120.000 3.000
AJH CAH CAK CAL 120.000 3.000
AJH FBA CAK CAL 120.000 3.000
AJH CAK CAL FBB 120.000 3.000
AJH CAK CAL CAM 120.000 3.000
AJH FBB CAL CAM 120.000 3.000
AJH CAL CAM HAM 120.000 3.000
AJH CAL CAM CAG 120.000 3.000
AJH HAM CAM CAG 120.000 3.000
AJH CAI CAG CAT 120.000 3.000
AJH CAI CAG CAM 120.000 3.000
AJH CAT CAG CAM 120.000 3.000
AJH CAG CAT HAT 109.470 3.000
AJH CAG CAT HATA 109.470 3.000
AJH CAG CAT CAV 109.470 3.000
AJH HAT CAT HATA 107.900 3.000
AJH HAT CAT CAV 109.470 3.000
AJH HATA CAT CAV 109.470 3.000
AJH CAT CAV HAV 108.340 3.000
AJH CAT CAV NBG 109.470 3.000
AJH CAT CAV CAF 109.470 3.000
AJH HAV CAV NBG 109.470 3.000
AJH HAV CAV CAF 108.340 3.000
AJH NBG CAV CAF 109.470 3.000
AJH CAV NBG HNBA 120.000 3.000
AJH CAV NBG HNBG 120.000 3.000
AJH HNBA NBG HNBG 120.000 3.000
AJH CAV CAF HAF 109.470 3.000
AJH CAV CAF HAFA 109.470 3.000
AJH CAV CAF CAC 109.470 3.000
AJH HAF CAF HAFA 107.900 3.000
AJH HAF CAF CAC 109.470 3.000
AJH HAFA CAF CAC 109.470 3.000
AJH CAF CAC OAU 120.500 3.000
AJH CAF CAC NAE 116.500 3.000
AJH OAU CAC NAE 123.000 3.000
AJH CAC NAE CAS 127.000 3.000
AJH CAC NAE CBF 127.000 3.000
AJH CAS NAE CBF 120.000 3.000
AJH NAE CAS HAS 109.470 3.000
AJH NAE CAS HASA 109.470 3.000
AJH NAE CAS CAR 105.000 3.000
AJH HAS CAS HASA 107.900 3.000
AJH HAS CAS CAR 109.470 3.000
AJH HASA CAS CAR 109.470 3.000
AJH CAS CAR HARA 109.470 3.000
AJH CAS CAR HAR 109.470 3.000
AJH CAS CAR NAD 105.000 3.000
AJH HARA CAR HAR 107.900 3.000
AJH HARA CAR NAD 109.470 3.000
AJH HAR CAR NAD 109.470 3.000
AJH NAE CBF HBF 109.470 3.000
AJH NAE CBF HBFA 109.470 3.000
AJH NAE CBF CBC 105.000 3.000
AJH HBF CBF HBFA 107.900 3.000
AJH HBF CBF CBC 109.470 3.000
AJH HBFA CBF CBC 109.470 3.000
AJH CBF CBC HBC 109.470 3.000
AJH CBF CBC HBCA 109.470 3.000
AJH CBF CBC CBE 111.000 3.000
AJH HBC CBC HBCA 107.900 3.000
AJH HBC CBC CBE 109.470 3.000
AJH HBCA CBC CBE 109.470 3.000
AJH CBC CBE HBE 109.470 3.000
AJH CBC CBE HBEA 109.470 3.000
AJH CBC CBE NAD 105.000 3.000
AJH HBE CBE HBEA 107.900 3.000
AJH HBE CBE NAD 109.470 3.000
AJH HBEA CBE NAD 109.470 3.000
AJH CBE NAD CAA 127.000 3.000
AJH CBE NAD CAR 120.000 3.000
AJH CAA NAD CAR 127.000 3.000
AJH NAD CAA OAN 123.000 3.000
AJH NAD CAA CAB 120.000 3.000
AJH OAN CAA CAB 120.500 3.000
AJH CAA CAB CAP 120.000 3.000
AJH CAA CAB CAQ 120.000 3.000
AJH CAP CAB CAQ 120.000 3.000
AJH CAB CAP HAP 120.000 3.000
AJH CAB CAP CAX 120.000 3.000
AJH HAP CAP CAX 120.000 3.000
AJH CAB CAQ HAQ 120.000 3.000
AJH CAB CAQ CAY 120.000 3.000
AJH HAQ CAQ CAY 120.000 3.000
AJH CAQ CAY HAY 120.000 3.000
AJH CAQ CAY CAO 120.000 3.000
AJH HAY CAY CAO 120.000 3.000
AJH CAY CAO CAX 120.000 3.000
AJH CAY CAO CAJ 120.000 3.000
AJH CAX CAO CAJ 120.000 3.000
AJH CAO CAX HAX 120.000 3.000
AJH CAO CAX CAP 120.000 3.000
AJH HAX CAX CAP 120.000 3.000
AJH CAO CAJ OAW 120.000 3.000
AJH CAO CAJ OBD 120.000 3.000
AJH OAW CAJ OBD 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
AJH CONST_1 FAZ CAI CAH CAK 180.000 0.000 0
AJH CONST_2 CAI CAH CAK CAL 0.000 0.000 0
AJH CONST_3 CAH CAK CAL CAM 0.000 0.000 0
AJH CONST_4 CAK CAL CAM CAG 0.000 0.000 0
AJH CONST_5 FAZ CAI CAG CAT 0.000 0.000 0
AJH CONST_6 CAI CAG CAM CAL 0.000 0.000 0
AJH var_1 CAI CAG CAT CAV -80.318 20.000 2
AJH var_2 CAG CAT CAV CAF -174.976 20.000 3
AJH var_3 CAT CAV NBG HNBG 60.020 20.000 1
AJH var_4 CAT CAV CAF CAC 174.991 20.000 3
AJH var_5 CAV CAF CAC NAE -179.994 20.000 3
AJH CONST_7 CAF CAC NAE CBF 180.000 0.000 0
AJH var_6 CAC NAE CAS CAR 99.611 20.000 1
AJH var_7 NAE CAS CAR NAD 53.864 20.000 3
AJH var_8 CAC NAE CBF CBC -83.794 20.000 1
AJH var_9 NAE CBF CBC CBE -38.206 20.000 3
AJH var_10 CBF CBC CBE NAD -37.902 20.000 3
AJH var_11 CBC CBE NAD CAA -83.854 20.000 1
AJH var_12 CBE NAD CAR CAS -80.095 20.000 1
AJH CONST_8 CBE NAD CAA CAB 180.000 0.000 0
AJH var_13 NAD CAA CAB CAQ 125.421 20.000 1
AJH CONST_9 CAA CAB CAP CAX 180.000 0.000 0
AJH CONST_10 CAB CAP CAX CAO 0.000 0.000 0
AJH CONST_11 CAA CAB CAQ CAY 180.000 0.000 0
AJH CONST_12 CAB CAQ CAY CAO 0.000 0.000 0
AJH CONST_13 CAQ CAY CAO CAJ 180.000 0.000 0
AJH CONST_14 CAY CAO CAX CAP 0.000 0.000 0
AJH var_14 CAY CAO CAJ OBD -179.977 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
AJH chir_01 CAV CAF NBG CAT 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
AJH plan-1 CAP 0.020
AJH plan-1 CAX 0.020
AJH plan-1 CAB 0.020
AJH plan-1 HAP 0.020
AJH plan-1 CAO 0.020
AJH plan-1 CAY 0.020
AJH plan-1 CAQ 0.020
AJH plan-1 HAX 0.020
AJH plan-1 CAJ 0.020
AJH plan-1 HAY 0.020
AJH plan-1 HAQ 0.020
AJH plan-1 CAA 0.020
AJH plan-2 CAJ 0.020
AJH plan-2 CAO 0.020
AJH plan-2 OAW 0.020
AJH plan-2 OBD 0.020
AJH plan-3 CAA 0.020
AJH plan-3 CAB 0.020
AJH plan-3 OAN 0.020
AJH plan-3 NAD 0.020
AJH plan-4 NAD 0.020
AJH plan-4 CAA 0.020
AJH plan-4 CAR 0.020
AJH plan-4 CBE 0.020
AJH plan-5 NAE 0.020
AJH plan-5 CAS 0.020
AJH plan-5 CBF 0.020
AJH plan-5 CAC 0.020
AJH plan-6 CAC 0.020
AJH plan-6 NAE 0.020
AJH plan-6 OAU 0.020
AJH plan-6 CAF 0.020
AJH plan-7 NBG 0.020
AJH plan-7 CAV 0.020
AJH plan-7 HNBG 0.020
AJH plan-7 HNBA 0.020
AJH plan-8 CAG 0.020
AJH plan-8 CAT 0.020
AJH plan-8 CAM 0.020
AJH plan-8 CAI 0.020
AJH plan-8 CAL 0.020
AJH plan-8 CAK 0.020
AJH plan-8 CAH 0.020
AJH plan-8 HAM 0.020
AJH plan-8 FBB 0.020
AJH plan-8 FBA 0.020
AJH plan-8 HAH 0.020
AJH plan-8 FAZ 0.020
# ------------------------------------------------------
|
