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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
AXA AXA '(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXA
#
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
AXA OAB O O 0.000 0.000 0.000 0.000
AXA CAU C C 0.000 -0.387 0.372 -1.088
AXA N5 N NH2 0.000 0.073 1.526 -1.609
AXA HN5A H H 0.000 0.742 2.088 -1.097
AXA HN5 H H 0.000 -0.248 1.840 -2.517
AXA CAN C CH2 0.000 -1.383 -0.457 -1.856
AXA HAN H H 0.000 -0.948 -0.753 -2.813
AXA HANA H H 0.000 -2.285 0.132 -2.035
AXA CBG C CH1 0.000 -1.740 -1.707 -1.048
AXA HBG H H 0.000 -1.324 -1.621 -0.035
AXA CBC C CR5 0.000 -3.255 -1.849 -0.968
AXA CAK C CH2 0.000 -1.163 -2.944 -1.738
AXA HAK H H 0.000 -0.074 -2.932 -1.661
AXA HAKA H H 0.000 -1.452 -2.945 -2.791
AXA CAI C CH2 0.000 -1.711 -4.201 -1.054
AXA HAI H H 0.000 -1.591 -4.114 0.028
AXA HAIA H H 0.000 -1.169 -5.079 -1.410
AXA CAJ C CH2 0.000 -3.197 -4.343 -1.394
AXA HAJ H H 0.000 -3.645 -5.123 -0.775
AXA HAJA H H 0.000 -3.312 -4.606 -2.448
AXA CBA C CR5 0.000 -3.888 -3.020 -1.122
AXA SAT S S2 0.000 -5.627 -2.814 -0.977
AXA CBE C CR56 0.000 -5.455 -1.089 -0.692
AXA N3 N NRD6 0.000 -6.376 -0.136 -0.468
AXA CBF C CR56 0.000 -4.104 -0.752 -0.725
AXA CBD C CR6 0.000 -3.752 0.668 -0.511
AXA OAE O O 0.000 -2.590 1.036 -0.532
AXA N4 N NR16 0.000 -4.754 1.545 -0.295
AXA HN4 H H 0.000 -4.539 2.551 -0.142
AXA CBB C CR6 0.000 -6.052 1.113 -0.276
AXA CAW C C 0.000 -7.130 2.100 -0.034
AXA OAD O O 0.000 -6.852 3.270 0.147
AXA N2 N NH1 0.000 -8.417 1.702 -0.017
AXA HN2 H H 0.000 -8.647 0.730 -0.168
AXA CAL C CH2 0.000 -9.483 2.678 0.222
AXA HAL H H 0.000 -9.454 3.445 -0.555
AXA HALA H H 0.000 -9.336 3.145 1.199
AXA CAX C CR6 0.000 -10.818 1.981 0.192
AXA CAH C CR16 0.000 -11.350 1.461 1.359
AXA HAH H H 0.000 -10.808 1.554 2.292
AXA CAF C CR16 0.000 -11.508 1.865 -1.000
AXA HAF H H 0.000 -11.087 2.276 -1.909
AXA CAG C CR16 0.000 -12.735 1.226 -1.036
AXA HAG H H 0.000 -13.273 1.137 -1.971
AXA CAZ C CR6 0.000 -13.274 0.702 0.127
AXA CAY C CR6 0.000 -12.578 0.820 1.329
AXA OAS O O2 0.000 -14.478 0.072 0.110
AXA CAM C CH2 0.000 -14.652 -1.007 1.034
AXA HAM H H 0.000 -14.085 -1.874 0.688
AXA HAMA H H 0.000 -15.711 -1.266 1.093
AXA CAV C C 0.000 -14.158 -0.591 2.395
AXA OAC O O 0.000 -14.677 -1.043 3.395
AXA N1 N NH1 0.000 -13.136 0.286 2.500
AXA HN1 H H 0.000 -12.779 0.554 3.406
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
AXA OAB n/a CAU START
AXA CAU OAB CAN .
AXA N5 CAU HN5 .
AXA HN5A N5 . .
AXA HN5 N5 . .
AXA CAN CAU CBG .
AXA HAN CAN . .
AXA HANA CAN . .
AXA CBG CAN CAK .
AXA HBG CBG . .
AXA CBC CBG . .
AXA CAK CBG CAI .
AXA HAK CAK . .
AXA HAKA CAK . .
AXA CAI CAK CAJ .
AXA HAI CAI . .
AXA HAIA CAI . .
AXA CAJ CAI CBA .
AXA HAJ CAJ . .
AXA HAJA CAJ . .
AXA CBA CAJ SAT .
AXA SAT CBA CBE .
AXA CBE SAT CBF .
AXA N3 CBE . .
AXA CBF CBE CBD .
AXA CBD CBF N4 .
AXA OAE CBD . .
AXA N4 CBD CBB .
AXA HN4 N4 . .
AXA CBB N4 CAW .
AXA CAW CBB N2 .
AXA OAD CAW . .
AXA N2 CAW CAL .
AXA HN2 N2 . .
AXA CAL N2 CAX .
AXA HAL CAL . .
AXA HALA CAL . .
AXA CAX CAL CAF .
AXA CAH CAX HAH .
AXA HAH CAH . .
AXA CAF CAX CAG .
AXA HAF CAF . .
AXA CAG CAF CAZ .
AXA HAG CAG . .
AXA CAZ CAG OAS .
AXA CAY CAZ . .
AXA OAS CAZ CAM .
AXA CAM OAS CAV .
AXA HAM CAM . .
AXA HAMA CAM . .
AXA CAV CAM N1 .
AXA OAC CAV . .
AXA N1 CAV HN1 .
AXA HN1 N1 . END
AXA CAH CAY . ADD
AXA CAY N1 . ADD
AXA CBB N3 . ADD
AXA CBF CBC . ADD
AXA CBC CBA . 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
AXA CAH CAY double 1.390 0.020
AXA CAH CAX single 1.390 0.020
AXA CAY N1 single 1.350 0.020
AXA CAY CAZ single 1.487 0.020
AXA N1 CAV single 1.330 0.020
AXA OAC CAV double 1.220 0.020
AXA CAV CAM single 1.510 0.020
AXA CAM OAS single 1.426 0.020
AXA OAS CAZ single 1.370 0.020
AXA CAZ CAG double 1.390 0.020
AXA CAG CAF single 1.390 0.020
AXA CAF CAX double 1.390 0.020
AXA CAX CAL single 1.511 0.020
AXA CAL N2 single 1.450 0.020
AXA N2 CAW single 1.330 0.020
AXA OAD CAW double 1.220 0.020
AXA CAW CBB single 1.500 0.020
AXA CBB N3 double 1.350 0.020
AXA CBB N4 single 1.337 0.020
AXA N3 CBE single 1.355 0.020
AXA N4 CBD single 1.337 0.020
AXA OAE CBD double 1.250 0.020
AXA CBD CBF single 1.490 0.020
AXA CBF CBC single 1.490 0.020
AXA CBF CBE double 1.490 0.020
AXA CBC CBA double 1.490 0.020
AXA CBC CBG single 1.480 0.020
AXA CBE SAT single 1.695 0.020
AXA SAT CBA single 1.745 0.020
AXA CBA CAJ single 1.510 0.020
AXA CAJ CAI single 1.524 0.020
AXA CAI CAK single 1.524 0.020
AXA CAK CBG single 1.524 0.020
AXA CBG CAN single 1.524 0.020
AXA CAN CAU single 1.510 0.020
AXA CAU OAB double 1.220 0.020
AXA N5 CAU single 1.332 0.020
AXA HAH CAH single 1.083 0.020
AXA HN1 N1 single 1.010 0.020
AXA HAM CAM single 1.092 0.020
AXA HAMA CAM single 1.092 0.020
AXA HAG CAG single 1.083 0.020
AXA HAF CAF single 1.083 0.020
AXA HAL CAL single 1.092 0.020
AXA HALA CAL single 1.092 0.020
AXA HN2 N2 single 1.010 0.020
AXA HN4 N4 single 1.040 0.020
AXA HAJ CAJ single 1.092 0.020
AXA HAJA CAJ single 1.092 0.020
AXA HAI CAI single 1.092 0.020
AXA HAIA CAI single 1.092 0.020
AXA HAK CAK single 1.092 0.020
AXA HAKA CAK single 1.092 0.020
AXA HBG CBG single 1.099 0.020
AXA HAN CAN single 1.092 0.020
AXA HANA CAN single 1.092 0.020
AXA HN5 N5 single 1.010 0.020
AXA HN5A N5 single 1.010 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
AXA OAB CAU N5 123.000 3.000
AXA OAB CAU CAN 120.500 3.000
AXA N5 CAU CAN 116.500 3.000
AXA CAU N5 HN5A 120.000 3.000
AXA CAU N5 HN5 120.000 3.000
AXA HN5A N5 HN5 120.000 3.000
AXA CAU CAN HAN 109.470 3.000
AXA CAU CAN HANA 109.470 3.000
AXA CAU CAN CBG 109.470 3.000
AXA HAN CAN HANA 107.900 3.000
AXA HAN CAN CBG 109.470 3.000
AXA HANA CAN CBG 109.470 3.000
AXA CAN CBG HBG 108.340 3.000
AXA CAN CBG CBC 109.470 3.000
AXA CAN CBG CAK 109.470 3.000
AXA HBG CBG CBC 109.470 3.000
AXA HBG CBG CAK 108.340 3.000
AXA CBC CBG CAK 109.470 3.000
AXA CBG CBC CBF 108.000 3.000
AXA CBG CBC CBA 126.000 3.000
AXA CBF CBC CBA 108.000 3.000
AXA CBG CAK HAK 109.470 3.000
AXA CBG CAK HAKA 109.470 3.000
AXA CBG CAK CAI 111.000 3.000
AXA HAK CAK HAKA 107.900 3.000
AXA HAK CAK CAI 109.470 3.000
AXA HAKA CAK CAI 109.470 3.000
AXA CAK CAI HAI 109.470 3.000
AXA CAK CAI HAIA 109.470 3.000
AXA CAK CAI CAJ 111.000 3.000
AXA HAI CAI HAIA 107.900 3.000
AXA HAI CAI CAJ 109.470 3.000
AXA HAIA CAI CAJ 109.470 3.000
AXA CAI CAJ HAJ 109.470 3.000
AXA CAI CAJ HAJA 109.470 3.000
AXA CAI CAJ CBA 109.470 3.000
AXA HAJ CAJ HAJA 107.900 3.000
AXA HAJ CAJ CBA 109.470 3.000
AXA HAJA CAJ CBA 109.470 3.000
AXA CAJ CBA SAT 108.000 3.000
AXA CAJ CBA CBC 126.000 3.000
AXA SAT CBA CBC 108.000 3.000
AXA CBA SAT CBE 91.768 3.000
AXA SAT CBE N3 120.000 3.000
AXA SAT CBE CBF 120.000 3.000
AXA N3 CBE CBF 120.000 3.000
AXA CBE N3 CBB 120.000 3.000
AXA CBE CBF CBD 120.000 3.000
AXA CBE CBF CBC 108.000 3.000
AXA CBD CBF CBC 132.000 3.000
AXA CBF CBD OAE 120.000 3.000
AXA CBF CBD N4 120.000 3.000
AXA OAE CBD N4 120.000 3.000
AXA CBD N4 HN4 120.000 3.000
AXA CBD N4 CBB 120.000 3.000
AXA HN4 N4 CBB 120.000 3.000
AXA N4 CBB CAW 120.000 3.000
AXA N4 CBB N3 120.000 3.000
AXA CAW CBB N3 120.000 3.000
AXA CBB CAW OAD 120.500 3.000
AXA CBB CAW N2 120.000 3.000
AXA OAD CAW N2 123.000 3.000
AXA CAW N2 HN2 120.000 3.000
AXA CAW N2 CAL 121.500 3.000
AXA HN2 N2 CAL 118.500 3.000
AXA N2 CAL HAL 109.470 3.000
AXA N2 CAL HALA 109.470 3.000
AXA N2 CAL CAX 109.500 3.000
AXA HAL CAL HALA 107.900 3.000
AXA HAL CAL CAX 109.470 3.000
AXA HALA CAL CAX 109.470 3.000
AXA CAL CAX CAH 120.000 3.000
AXA CAL CAX CAF 120.000 3.000
AXA CAH CAX CAF 120.000 3.000
AXA CAX CAH HAH 120.000 3.000
AXA CAX CAH CAY 120.000 3.000
AXA HAH CAH CAY 120.000 3.000
AXA CAX CAF HAF 120.000 3.000
AXA CAX CAF CAG 120.000 3.000
AXA HAF CAF CAG 120.000 3.000
AXA CAF CAG HAG 120.000 3.000
AXA CAF CAG CAZ 120.000 3.000
AXA HAG CAG CAZ 120.000 3.000
AXA CAG CAZ CAY 120.000 3.000
AXA CAG CAZ OAS 120.000 3.000
AXA CAY CAZ OAS 120.000 3.000
AXA CAZ CAY CAH 120.000 3.000
AXA CAZ CAY N1 120.000 3.000
AXA CAH CAY N1 120.000 3.000
AXA CAZ OAS CAM 120.000 3.000
AXA OAS CAM HAM 109.470 3.000
AXA OAS CAM HAMA 109.470 3.000
AXA OAS CAM CAV 109.470 3.000
AXA HAM CAM HAMA 107.900 3.000
AXA HAM CAM CAV 109.470 3.000
AXA HAMA CAM CAV 109.470 3.000
AXA CAM CAV OAC 120.500 3.000
AXA CAM CAV N1 116.500 3.000
AXA OAC CAV N1 123.000 3.000
AXA CAV N1 HN1 120.000 3.000
AXA CAV N1 CAY 120.000 3.000
AXA HN1 N1 CAY 120.000 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
AXA CONST_1 OAB CAU N5 HN5 180.000 0.000 0
AXA var_1 OAB CAU CAN CBG 0.025 20.000 3
AXA var_2 CAU CAN CBG CAK -110.710 20.000 3
AXA var_3 CAN CBG CBC CBF -30.000 20.000 1
AXA CONST_2 CBG CBC CBA CAJ 0.000 0.000 0
AXA var_4 CAN CBG CAK CAI 180.000 20.000 3
AXA var_5 CBG CAK CAI CAJ 60.000 20.000 3
AXA var_6 CAK CAI CAJ CBA -60.000 20.000 3
AXA var_7 CAI CAJ CBA SAT -150.000 20.000 2
AXA CONST_3 CAJ CBA SAT CBE 180.000 0.000 0
AXA CONST_4 CBA SAT CBE CBF 0.000 0.000 0
AXA CONST_5 SAT CBE N3 CBB 180.000 0.000 0
AXA CONST_6 SAT CBE CBF CBD 180.000 0.000 0
AXA CONST_7 CBE CBF CBC CBG 180.000 0.000 0
AXA CONST_8 CBE CBF CBD N4 0.000 0.000 0
AXA CONST_9 CBF CBD N4 CBB 0.000 0.000 0
AXA CONST_10 CBD N4 CBB CAW 180.000 0.000 0
AXA CONST_11 N4 CBB N3 CBE 0.000 0.000 0
AXA var_8 N4 CBB CAW N2 179.702 20.000 1
AXA CONST_12 CBB CAW N2 CAL 180.000 0.000 0
AXA var_9 CAW N2 CAL CAX -179.977 20.000 3
AXA var_10 N2 CAL CAX CAF -90.060 20.000 2
AXA CONST_13 CAL CAX CAH CAY 180.000 0.000 0
AXA CONST_14 CAX CAH CAY CAZ 0.000 0.000 0
AXA CONST_15 CAL CAX CAF CAG 180.000 0.000 0
AXA CONST_16 CAX CAF CAG CAZ 0.000 0.000 0
AXA CONST_17 CAF CAG CAZ OAS 180.000 0.000 0
AXA CONST_18 CAG CAZ CAY CAH 0.000 0.000 0
AXA var_11 CAZ CAY N1 CAV 30.000 20.000 1
AXA var_12 CAG CAZ OAS CAM 150.000 20.000 1
AXA var_13 CAZ OAS CAM CAV 60.000 20.000 1
AXA var_14 OAS CAM CAV N1 -30.000 20.000 3
AXA CONST_19 CAM CAV N1 CAY 0.000 0.000 0
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
AXA chir_01 CBG CBC CAK CAN negativ
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
AXA plan-1 CAH 0.020
AXA plan-1 CAY 0.020
AXA plan-1 CAX 0.020
AXA plan-1 HAH 0.020
AXA plan-1 CAZ 0.020
AXA plan-1 CAG 0.020
AXA plan-1 CAF 0.020
AXA plan-1 N1 0.020
AXA plan-1 OAS 0.020
AXA plan-1 HAG 0.020
AXA plan-1 HAF 0.020
AXA plan-1 CAL 0.020
AXA plan-1 HN1 0.020
AXA plan-2 N1 0.020
AXA plan-2 CAY 0.020
AXA plan-2 CAV 0.020
AXA plan-2 HN1 0.020
AXA plan-3 CAV 0.020
AXA plan-3 N1 0.020
AXA plan-3 OAC 0.020
AXA plan-3 CAM 0.020
AXA plan-3 HN1 0.020
AXA plan-4 N2 0.020
AXA plan-4 CAL 0.020
AXA plan-4 CAW 0.020
AXA plan-4 HN2 0.020
AXA plan-5 CAW 0.020
AXA plan-5 N2 0.020
AXA plan-5 OAD 0.020
AXA plan-5 CBB 0.020
AXA plan-5 HN2 0.020
AXA plan-6 CBB 0.020
AXA plan-6 CAW 0.020
AXA plan-6 N3 0.020
AXA plan-6 N4 0.020
AXA plan-6 CBD 0.020
AXA plan-6 CBE 0.020
AXA plan-6 HN4 0.020
AXA plan-6 OAE 0.020
AXA plan-6 CBF 0.020
AXA plan-6 CBC 0.020
AXA plan-6 SAT 0.020
AXA plan-6 CBA 0.020
AXA plan-6 CBG 0.020
AXA plan-6 CAJ 0.020
AXA plan-7 CAU 0.020
AXA plan-7 CAN 0.020
AXA plan-7 OAB 0.020
AXA plan-7 N5 0.020
AXA plan-7 HN5A 0.020
AXA plan-7 HN5 0.020
AXA plan-8 N5 0.020
AXA plan-8 CAU 0.020
AXA plan-8 HN5 0.020
AXA plan-8 HN5A 0.020
# ------------------------------------------------------
|
