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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
24H 24H '"{[(1S)-2-(2-amino-6-oxo-1,6-dihydro' non-polymer 35 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24H
#
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
24H OAE O O 0.000 0.000 0.000 0.000
24H PAU P P 0.000 0.674 1.093 -0.737
24H OAF O OH1 0.000 0.354 0.957 -2.310
24H HOAF H H 0.000 0.721 1.597 -2.935
24H OAC O OH1 0.000 2.264 0.997 -0.502
24H HOAC H H 0.000 2.746 0.203 -0.770
24H CAI C CH2 0.000 0.065 2.700 -0.130
24H HAI H H 0.000 0.484 3.503 -0.741
24H HAIA H H 0.000 0.372 2.837 0.909
24H OAN O O2 0.000 -1.361 2.732 -0.214
24H CAS C CH1 0.000 -1.862 2.912 -1.540
24H HAS H H 0.000 -1.197 2.406 -2.254
24H CAH C CH2 0.000 -1.919 4.406 -1.866
24H HAH H H 0.000 -2.222 4.540 -2.906
24H HAHA H H 0.000 -0.932 4.849 -1.716
24H OAD O OH1 0.000 -2.865 5.044 -1.006
24H HOAD H H 0.000 -2.901 5.988 -1.213
24H CAJ C CH2 0.000 -3.266 2.314 -1.641
24H HAJ H H 0.000 -3.683 2.531 -2.626
24H HAJA H H 0.000 -3.904 2.755 -0.872
24H N9 N NR5 0.000 -3.195 0.863 -1.446
24H C8 C CR15 0.000 -3.124 -0.080 -2.430
24H H8 H H 0.000 -3.112 0.129 -3.493
24H N7 N NRD5 0.000 -3.073 -1.267 -1.900
24H C5 C CR56 0.000 -3.114 -1.157 -0.550
24H C4 C CR56 0.000 -3.196 0.206 -0.246
24H N3 N NRD6 0.000 -3.251 0.598 1.032
24H C2 C CR6 0.000 -3.229 -0.276 2.012
24H N2 N NH2 0.000 -3.287 0.174 3.308
24H HN2A H H 0.000 -3.347 1.166 3.503
24H HN2 H H 0.000 -3.270 -0.484 4.079
24H N1 N NR16 0.000 -3.149 -1.616 1.780
24H HN1 H H 0.000 -3.133 -2.280 2.581
24H C6 C CR6 0.000 -3.091 -2.088 0.515
24H O6 O O 0.000 -3.020 -3.286 0.298
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
24H OAE n/a PAU START
24H PAU OAE CAI .
24H OAF PAU HOAF .
24H HOAF OAF . .
24H OAC PAU HOAC .
24H HOAC OAC . .
24H CAI PAU OAN .
24H HAI CAI . .
24H HAIA CAI . .
24H OAN CAI CAS .
24H CAS OAN CAJ .
24H HAS CAS . .
24H CAH CAS OAD .
24H HAH CAH . .
24H HAHA CAH . .
24H OAD CAH HOAD .
24H HOAD OAD . .
24H CAJ CAS N9 .
24H HAJ CAJ . .
24H HAJA CAJ . .
24H N9 CAJ C4 .
24H C8 N9 N7 .
24H H8 C8 . .
24H N7 C8 C5 .
24H C5 N7 . .
24H C4 N9 N3 .
24H N3 C4 C2 .
24H C2 N3 N1 .
24H N2 C2 HN2 .
24H HN2A N2 . .
24H HN2 N2 . .
24H N1 C2 C6 .
24H HN1 N1 . .
24H C6 N1 O6 .
24H O6 C6 . END
24H C4 C5 . ADD
24H C5 C6 . 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
24H C4 C5 double 1.490 0.020
24H N3 C4 single 1.355 0.020
24H C4 N9 single 1.337 0.020
24H C5 C6 single 1.490 0.020
24H C5 N7 single 1.350 0.020
24H O6 C6 double 1.250 0.020
24H C6 N1 single 1.337 0.020
24H N7 C8 double 1.350 0.020
24H C8 N9 single 1.337 0.020
24H N1 C2 single 1.337 0.020
24H N2 C2 single 1.355 0.020
24H C2 N3 double 1.350 0.020
24H N9 CAJ single 1.462 0.020
24H CAJ CAS single 1.524 0.020
24H CAH CAS single 1.524 0.020
24H CAS OAN single 1.426 0.020
24H OAD CAH single 1.432 0.020
24H OAN CAI single 1.426 0.020
24H CAI PAU single 1.812 0.020
24H PAU OAE double 1.480 0.020
24H OAF PAU single 1.610 0.020
24H OAC PAU single 1.610 0.020
24H H8 C8 single 1.083 0.020
24H HN1 N1 single 1.040 0.020
24H HN2 N2 single 1.010 0.020
24H HN2A N2 single 1.010 0.020
24H HAJ CAJ single 1.092 0.020
24H HAJA CAJ single 1.092 0.020
24H HAS CAS single 1.099 0.020
24H HAH CAH single 1.092 0.020
24H HAHA CAH single 1.092 0.020
24H HOAD OAD single 0.967 0.020
24H HAI CAI single 1.092 0.020
24H HAIA CAI single 1.092 0.020
24H HOAF OAF single 0.967 0.020
24H HOAC OAC single 0.967 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
24H OAE PAU OAF 109.500 3.000
24H OAE PAU OAC 109.500 3.000
24H OAE PAU CAI 109.500 3.000
24H OAF PAU OAC 109.500 3.000
24H OAF PAU CAI 109.500 3.000
24H OAC PAU CAI 109.500 3.000
24H PAU OAF HOAF 120.000 3.000
24H PAU OAC HOAC 120.000 3.000
24H PAU CAI HAI 109.500 3.000
24H PAU CAI HAIA 109.500 3.000
24H PAU CAI OAN 109.500 3.000
24H HAI CAI HAIA 107.900 3.000
24H HAI CAI OAN 109.470 3.000
24H HAIA CAI OAN 109.470 3.000
24H CAI OAN CAS 111.800 3.000
24H OAN CAS HAS 109.470 3.000
24H OAN CAS CAH 109.470 3.000
24H OAN CAS CAJ 109.470 3.000
24H HAS CAS CAH 108.340 3.000
24H HAS CAS CAJ 108.340 3.000
24H CAH CAS CAJ 109.470 3.000
24H CAS CAH HAH 109.470 3.000
24H CAS CAH HAHA 109.470 3.000
24H CAS CAH OAD 109.470 3.000
24H HAH CAH HAHA 107.900 3.000
24H HAH CAH OAD 109.470 3.000
24H HAHA CAH OAD 109.470 3.000
24H CAH OAD HOAD 109.470 3.000
24H CAS CAJ HAJ 109.470 3.000
24H CAS CAJ HAJA 109.470 3.000
24H CAS CAJ N9 109.500 3.000
24H HAJ CAJ HAJA 107.900 3.000
24H HAJ CAJ N9 109.500 3.000
24H HAJA CAJ N9 109.500 3.000
24H CAJ N9 C8 126.000 3.000
24H CAJ N9 C4 126.000 3.000
24H C8 N9 C4 108.000 3.000
24H N9 C8 H8 126.000 3.000
24H N9 C8 N7 108.000 3.000
24H H8 C8 N7 126.000 3.000
24H C8 N7 C5 108.000 3.000
24H N7 C5 C4 108.000 3.000
24H N7 C5 C6 132.000 3.000
24H C4 C5 C6 120.000 3.000
24H N9 C4 N3 132.000 3.000
24H N9 C4 C5 108.000 3.000
24H N3 C4 C5 120.000 3.000
24H C4 N3 C2 120.000 3.000
24H N3 C2 N2 120.000 3.000
24H N3 C2 N1 120.000 3.000
24H N2 C2 N1 120.000 3.000
24H C2 N2 HN2A 120.000 3.000
24H C2 N2 HN2 120.000 3.000
24H HN2A N2 HN2 120.000 3.000
24H C2 N1 HN1 120.000 3.000
24H C2 N1 C6 120.000 3.000
24H HN1 N1 C6 120.000 3.000
24H N1 C6 O6 120.000 3.000
24H N1 C6 C5 120.000 3.000
24H O6 C6 C5 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
24H var_1 OAE PAU OAF HOAF 179.980 20.000 1
24H var_2 OAE PAU OAC HOAC 60.023 20.000 1
24H var_3 OAE PAU CAI OAN -54.244 20.000 1
24H var_4 PAU CAI OAN CAS -75.406 20.000 1
24H var_5 CAI OAN CAS CAJ 154.281 20.000 1
24H var_6 OAN CAS CAH OAD -64.637 20.000 3
24H var_7 CAS CAH OAD HOAD -179.952 20.000 1
24H var_8 OAN CAS CAJ N9 -64.972 20.000 3
24H var_9 CAS CAJ N9 C4 84.970 20.000 1
24H CONST_1 CAJ N9 C8 N7 180.000 0.000 0
24H CONST_2 N9 C8 N7 C5 0.000 0.000 0
24H CONST_3 C8 N7 C5 C4 0.000 0.000 0
24H CONST_4 N7 C5 C6 N1 180.000 0.000 0
24H CONST_5 CAJ N9 C4 N3 0.000 0.000 0
24H CONST_6 N9 C4 C5 N7 0.000 0.000 0
24H CONST_7 N9 C4 N3 C2 180.000 0.000 0
24H CONST_8 C4 N3 C2 N1 0.000 0.000 0
24H CONST_9 N3 C2 N2 HN2 -179.935 0.000 0
24H CONST_10 N3 C2 N1 C6 0.000 0.000 0
24H CONST_11 C2 N1 C6 O6 180.000 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
24H chir_01 CAS CAJ CAH OAN 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
24H plan-1 C4 0.020
24H plan-1 C5 0.020
24H plan-1 N3 0.020
24H plan-1 N9 0.020
24H plan-1 C8 0.020
24H plan-1 N7 0.020
24H plan-1 C6 0.020
24H plan-1 O6 0.020
24H plan-1 N1 0.020
24H plan-1 C2 0.020
24H plan-1 H8 0.020
24H plan-1 HN1 0.020
24H plan-1 N2 0.020
24H plan-1 CAJ 0.020
24H plan-1 HN2A 0.020
24H plan-1 HN2 0.020
24H plan-2 N2 0.020
24H plan-2 C2 0.020
24H plan-2 HN2 0.020
24H plan-2 HN2A 0.020
# ------------------------------------------------------
|
