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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
KAW KAW 'N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(p' non-polymer 69 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAW
#
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
KAW OAC O O 0.000 0.000 0.000 0.000
KAW CBE C C 0.000 -0.394 1.127 -0.235
KAW CBG C CR6 0.000 0.576 2.201 -0.537
KAW CAR C CR16 0.000 0.128 3.494 -0.812
KAW HAR H H 0.000 -0.932 3.713 -0.808
KAW CAL C CR16 0.000 1.039 4.491 -1.090
KAW HAL H H 0.000 0.693 5.496 -1.295
KAW CAH C CR16 0.000 2.394 4.211 -1.107
KAW HAH H H 0.000 3.105 4.997 -1.328
KAW CAK C CR16 0.000 2.845 2.930 -0.842
KAW HAK H H 0.000 3.907 2.716 -0.857
KAW CAQ C CR16 0.000 1.945 1.924 -0.557
KAW HAQ H H 0.000 2.299 0.922 -0.350
KAW NBA N NH1 0.000 -1.714 1.397 -0.217
KAW HNBA H H 0.000 -2.040 2.332 -0.411
KAW CBL C CH1 0.000 -2.675 0.333 0.084
KAW HBL H H 0.000 -2.311 -0.618 -0.331
KAW CAX C CH2 0.000 -2.831 0.200 1.601
KAW HAX H H 0.000 -3.612 -0.530 1.823
KAW HAXA H H 0.000 -3.108 1.168 2.023
KAW CBF C CR6 0.000 -1.527 -0.258 2.202
KAW CAP C CR16 0.000 -1.272 -1.609 2.347
KAW HAP H H 0.000 -2.009 -2.337 2.033
KAW CAJ C CR16 0.000 -0.074 -2.030 2.895
KAW HAJ H H 0.000 0.129 -3.088 3.003
KAW CAG C CR16 0.000 0.864 -1.101 3.305
KAW HAG H H 0.000 1.801 -1.431 3.737
KAW CAI C CR16 0.000 0.606 0.250 3.163
KAW HAI H H 0.000 1.341 0.978 3.483
KAW CAO C CR16 0.000 -0.590 0.671 2.612
KAW HAO H H 0.000 -0.793 1.729 2.503
KAW CBM C CT 0.000 -4.029 0.677 -0.540
KAW OAE O OH1 0.000 -3.862 0.916 -1.939
KAW H30 H H 0.000 -3.506 0.122 -2.360
KAW OAF O OH1 0.000 -4.556 1.851 0.084
KAW H29 H H 0.000 -4.669 1.689 1.030
KAW CAW C CH2 0.000 -4.998 -0.488 -0.333
KAW HAW H H 0.000 -5.124 -0.670 0.736
KAW HAWA H H 0.000 -4.594 -1.385 -0.809
KAW CAV C CH2 0.000 -6.351 -0.143 -0.957
KAW HAV H H 0.000 -6.223 0.040 -2.025
KAW HAVA H H 0.000 -6.753 0.753 -0.481
KAW CBC C C 0.000 -7.306 -1.293 -0.753
KAW OAA O O 0.000 -6.938 -2.288 -0.167
KAW N N NH1 0.000 -8.567 -1.213 -1.223
KAW HN H H 0.000 -8.872 -0.383 -1.712
KAW CA C CH1 0.000 -9.494 -2.329 -1.024
KAW HA H H 0.000 -9.296 -2.801 -0.051
KAW C C C 0.000 -9.303 -3.342 -2.123
KAW O O OC -0.500 -9.999 -4.381 -2.145
KAW OXT O OC -0.500 -8.447 -3.144 -3.014
KAW CB C CH2 0.000 -10.933 -1.809 -1.055
KAW HB H H 0.000 -11.625 -2.651 -0.998
KAW HBA H H 0.000 -11.102 -1.262 -1.985
KAW CG C CR5 0.000 -11.159 -0.889 0.118
KAW CD2 C CR56 0.000 -10.849 0.541 0.176
KAW CD1 C CR15 0.000 -11.681 -1.226 1.307
KAW HD1 H H 0.000 -12.010 -2.221 1.583
KAW NE1 N NR15 0.000 -11.738 -0.127 2.121
KAW HNE1 H H 0.000 -12.105 -0.122 3.094
KAW CE2 C CR56 0.000 -11.237 0.971 1.458
KAW CZ2 C CR16 0.000 -11.066 2.306 1.810
KAW HZ2 H H 0.000 -11.361 2.650 2.793
KAW CH2 C CR16 0.000 -10.521 3.188 0.903
KAW HH2 H H 0.000 -10.389 4.227 1.180
KAW CZ3 C CR16 0.000 -10.140 2.760 -0.361
KAW HZ3 H H 0.000 -9.714 3.467 -1.062
KAW CE3 C CR16 0.000 -10.299 1.453 -0.728
KAW HE3 H H 0.000 -9.999 1.125 -1.715
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
KAW OAC n/a CBE START
KAW CBE OAC NBA .
KAW CBG CBE CAR .
KAW CAR CBG CAL .
KAW HAR CAR . .
KAW CAL CAR CAH .
KAW HAL CAL . .
KAW CAH CAL CAK .
KAW HAH CAH . .
KAW CAK CAH CAQ .
KAW HAK CAK . .
KAW CAQ CAK HAQ .
KAW HAQ CAQ . .
KAW NBA CBE CBL .
KAW HNBA NBA . .
KAW CBL NBA CBM .
KAW HBL CBL . .
KAW CAX CBL CBF .
KAW HAX CAX . .
KAW HAXA CAX . .
KAW CBF CAX CAP .
KAW CAP CBF CAJ .
KAW HAP CAP . .
KAW CAJ CAP CAG .
KAW HAJ CAJ . .
KAW CAG CAJ CAI .
KAW HAG CAG . .
KAW CAI CAG CAO .
KAW HAI CAI . .
KAW CAO CAI HAO .
KAW HAO CAO . .
KAW CBM CBL CAW .
KAW OAE CBM H30 .
KAW H30 OAE . .
KAW OAF CBM H29 .
KAW H29 OAF . .
KAW CAW CBM CAV .
KAW HAW CAW . .
KAW HAWA CAW . .
KAW CAV CAW CBC .
KAW HAV CAV . .
KAW HAVA CAV . .
KAW CBC CAV N .
KAW OAA CBC . .
KAW N CBC CA .
KAW HN N . .
KAW CA N CB .
KAW HA CA . .
KAW C CA OXT .
KAW O C . .
KAW OXT C . .
KAW CB CA CG .
KAW HB CB . .
KAW HBA CB . .
KAW CG CB CD1 .
KAW CD2 CG . .
KAW CD1 CG NE1 .
KAW HD1 CD1 . .
KAW NE1 CD1 CE2 .
KAW HNE1 NE1 . .
KAW CE2 NE1 CZ2 .
KAW CZ2 CE2 CH2 .
KAW HZ2 CZ2 . .
KAW CH2 CZ2 CZ3 .
KAW HH2 CH2 . .
KAW CZ3 CH2 CE3 .
KAW HZ3 CZ3 . .
KAW CE3 CZ3 HE3 .
KAW HE3 CE3 . END
KAW CD2 CE3 . ADD
KAW CD2 CE2 . ADD
KAW CBF CAO . ADD
KAW CBG CAQ . 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
KAW CD2 CE3 double 1.390 0.020
KAW CD2 CE2 single 1.490 0.020
KAW CD2 CG single 1.490 0.020
KAW CE3 CZ3 single 1.390 0.020
KAW HE3 CE3 single 1.083 0.020
KAW CZ3 CH2 double 1.390 0.020
KAW HZ3 CZ3 single 1.083 0.020
KAW CH2 CZ2 single 1.390 0.020
KAW HH2 CH2 single 1.083 0.020
KAW CZ2 CE2 double 1.390 0.020
KAW HZ2 CZ2 single 1.083 0.020
KAW CE2 NE1 single 1.340 0.020
KAW NE1 CD1 single 1.350 0.020
KAW HNE1 NE1 single 1.040 0.020
KAW CD1 CG double 1.387 0.020
KAW HD1 CD1 single 1.083 0.020
KAW CG CB single 1.510 0.020
KAW CB CA single 1.524 0.020
KAW HB CB single 1.092 0.020
KAW HBA CB single 1.092 0.020
KAW C CA single 1.500 0.020
KAW CA N single 1.450 0.020
KAW HA CA single 1.099 0.020
KAW OXT C deloc 1.250 0.020
KAW O C deloc 1.250 0.020
KAW N CBC single 1.330 0.020
KAW HN N single 1.010 0.020
KAW OAA CBC double 1.220 0.020
KAW CBC CAV single 1.510 0.020
KAW CAV CAW single 1.524 0.020
KAW HAV CAV single 1.092 0.020
KAW HAVA CAV single 1.092 0.020
KAW CAW CBM single 1.524 0.020
KAW HAW CAW single 1.092 0.020
KAW HAWA CAW single 1.092 0.020
KAW OAE CBM single 1.432 0.020
KAW OAF CBM single 1.432 0.020
KAW CBM CBL single 1.524 0.020
KAW CAX CBL single 1.524 0.020
KAW CBL NBA single 1.450 0.020
KAW HBL CBL single 1.099 0.020
KAW CBF CAX single 1.511 0.020
KAW HAX CAX single 1.092 0.020
KAW HAXA CAX single 1.092 0.020
KAW CBF CAO double 1.390 0.020
KAW CAP CBF single 1.390 0.020
KAW CAO CAI single 1.390 0.020
KAW HAO CAO single 1.083 0.020
KAW CAI CAG double 1.390 0.020
KAW HAI CAI single 1.083 0.020
KAW CAG CAJ single 1.390 0.020
KAW HAG CAG single 1.083 0.020
KAW CAJ CAP double 1.390 0.020
KAW HAJ CAJ single 1.083 0.020
KAW HAP CAP single 1.083 0.020
KAW NBA CBE single 1.330 0.020
KAW HNBA NBA single 1.010 0.020
KAW CBE OAC double 1.220 0.020
KAW CBG CBE single 1.500 0.020
KAW CBG CAQ double 1.390 0.020
KAW CAR CBG single 1.390 0.020
KAW CAQ CAK single 1.390 0.020
KAW HAQ CAQ single 1.083 0.020
KAW CAK CAH double 1.390 0.020
KAW HAK CAK single 1.083 0.020
KAW CAH CAL single 1.390 0.020
KAW HAH CAH single 1.083 0.020
KAW CAL CAR double 1.390 0.020
KAW HAL CAL single 1.083 0.020
KAW HAR CAR single 1.083 0.020
KAW H29 OAF single 0.967 0.020
KAW H30 OAE 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
KAW OAC CBE CBG 120.500 3.000
KAW OAC CBE NBA 123.000 3.000
KAW CBG CBE NBA 120.000 3.000
KAW CBE CBG CAR 120.000 3.000
KAW CBE CBG CAQ 120.000 3.000
KAW CAR CBG CAQ 120.000 3.000
KAW CBG CAR HAR 120.000 3.000
KAW CBG CAR CAL 120.000 3.000
KAW HAR CAR CAL 120.000 3.000
KAW CAR CAL HAL 120.000 3.000
KAW CAR CAL CAH 120.000 3.000
KAW HAL CAL CAH 120.000 3.000
KAW CAL CAH HAH 120.000 3.000
KAW CAL CAH CAK 120.000 3.000
KAW HAH CAH CAK 120.000 3.000
KAW CAH CAK HAK 120.000 3.000
KAW CAH CAK CAQ 120.000 3.000
KAW HAK CAK CAQ 120.000 3.000
KAW CAK CAQ HAQ 120.000 3.000
KAW CAK CAQ CBG 120.000 3.000
KAW HAQ CAQ CBG 120.000 3.000
KAW CBE NBA HNBA 120.000 3.000
KAW CBE NBA CBL 121.500 3.000
KAW HNBA NBA CBL 118.500 3.000
KAW NBA CBL HBL 108.550 3.000
KAW NBA CBL CAX 110.000 3.000
KAW NBA CBL CBM 110.000 3.000
KAW HBL CBL CAX 108.340 3.000
KAW HBL CBL CBM 108.340 3.000
KAW CAX CBL CBM 111.000 3.000
KAW CBL CAX HAX 109.470 3.000
KAW CBL CAX HAXA 109.470 3.000
KAW CBL CAX CBF 109.470 3.000
KAW HAX CAX HAXA 107.900 3.000
KAW HAX CAX CBF 109.470 3.000
KAW HAXA CAX CBF 109.470 3.000
KAW CAX CBF CAP 120.000 3.000
KAW CAX CBF CAO 120.000 3.000
KAW CAP CBF CAO 120.000 3.000
KAW CBF CAP HAP 120.000 3.000
KAW CBF CAP CAJ 120.000 3.000
KAW HAP CAP CAJ 120.000 3.000
KAW CAP CAJ HAJ 120.000 3.000
KAW CAP CAJ CAG 120.000 3.000
KAW HAJ CAJ CAG 120.000 3.000
KAW CAJ CAG HAG 120.000 3.000
KAW CAJ CAG CAI 120.000 3.000
KAW HAG CAG CAI 120.000 3.000
KAW CAG CAI HAI 120.000 3.000
KAW CAG CAI CAO 120.000 3.000
KAW HAI CAI CAO 120.000 3.000
KAW CAI CAO HAO 120.000 3.000
KAW CAI CAO CBF 120.000 3.000
KAW HAO CAO CBF 120.000 3.000
KAW CBL CBM OAE 109.470 3.000
KAW CBL CBM OAF 109.470 3.000
KAW CBL CBM CAW 111.000 3.000
KAW OAE CBM OAF 109.470 3.000
KAW OAE CBM CAW 109.470 3.000
KAW OAF CBM CAW 109.470 3.000
KAW CBM OAE H30 109.470 3.000
KAW CBM OAF H29 109.470 3.000
KAW CBM CAW HAW 109.470 3.000
KAW CBM CAW HAWA 109.470 3.000
KAW CBM CAW CAV 111.000 3.000
KAW HAW CAW HAWA 107.900 3.000
KAW HAW CAW CAV 109.470 3.000
KAW HAWA CAW CAV 109.470 3.000
KAW CAW CAV HAV 109.470 3.000
KAW CAW CAV HAVA 109.470 3.000
KAW CAW CAV CBC 109.470 3.000
KAW HAV CAV HAVA 107.900 3.000
KAW HAV CAV CBC 109.470 3.000
KAW HAVA CAV CBC 109.470 3.000
KAW CAV CBC OAA 120.500 3.000
KAW CAV CBC N 116.500 3.000
KAW OAA CBC N 123.000 3.000
KAW CBC N HN 120.000 3.000
KAW CBC N CA 121.500 3.000
KAW HN N CA 118.500 3.000
KAW N CA HA 108.550 3.000
KAW N CA C 111.600 3.000
KAW N CA CB 110.000 3.000
KAW HA CA C 108.810 3.000
KAW HA CA CB 108.340 3.000
KAW C CA CB 109.470 3.000
KAW CA C O 118.500 3.000
KAW CA C OXT 118.500 3.000
KAW O C OXT 123.000 3.000
KAW CA CB HB 109.470 3.000
KAW CA CB HBA 109.470 3.000
KAW CA CB CG 109.470 3.000
KAW HB CB HBA 107.900 3.000
KAW HB CB CG 109.470 3.000
KAW HBA CB CG 109.470 3.000
KAW CB CG CD2 126.000 3.000
KAW CB CG CD1 126.000 3.000
KAW CD2 CG CD1 108.000 3.000
KAW CG CD2 CE3 126.000 3.000
KAW CG CD2 CE2 108.000 3.000
KAW CE3 CD2 CE2 120.000 3.000
KAW CG CD1 HD1 126.000 3.000
KAW CG CD1 NE1 108.000 3.000
KAW HD1 CD1 NE1 126.000 3.000
KAW CD1 NE1 HNE1 126.000 3.000
KAW CD1 NE1 CE2 108.000 3.000
KAW HNE1 NE1 CE2 126.000 3.000
KAW NE1 CE2 CZ2 132.000 3.000
KAW NE1 CE2 CD2 108.000 3.000
KAW CZ2 CE2 CD2 120.000 3.000
KAW CE2 CZ2 HZ2 120.000 3.000
KAW CE2 CZ2 CH2 120.000 3.000
KAW HZ2 CZ2 CH2 120.000 3.000
KAW CZ2 CH2 HH2 120.000 3.000
KAW CZ2 CH2 CZ3 120.000 3.000
KAW HH2 CH2 CZ3 120.000 3.000
KAW CH2 CZ3 HZ3 120.000 3.000
KAW CH2 CZ3 CE3 120.000 3.000
KAW HZ3 CZ3 CE3 120.000 3.000
KAW CZ3 CE3 HE3 120.000 3.000
KAW CZ3 CE3 CD2 120.000 3.000
KAW HE3 CE3 CD2 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
KAW var_1 OAC CBE CBG CAR 179.748 20.000 1
KAW CONST_1 CBE CBG CAQ CAK 180.000 0.000 0
KAW CONST_2 CBE CBG CAR CAL 180.000 0.000 0
KAW CONST_3 CBG CAR CAL CAH 0.000 0.000 0
KAW CONST_4 CAR CAL CAH CAK 0.000 0.000 0
KAW CONST_5 CAL CAH CAK CAQ 0.000 0.000 0
KAW CONST_6 CAH CAK CAQ CBG 0.000 0.000 0
KAW CONST_7 OAC CBE NBA CBL 0.000 0.000 0
KAW var_2 CBE NBA CBL CBM -154.998 20.000 3
KAW var_3 NBA CBL CAX CBF -64.985 20.000 3
KAW var_4 CBL CAX CBF CAP -90.280 20.000 2
KAW CONST_8 CAX CBF CAO CAI 180.000 0.000 0
KAW CONST_9 CAX CBF CAP CAJ 180.000 0.000 0
KAW CONST_10 CBF CAP CAJ CAG 0.000 0.000 0
KAW CONST_11 CAP CAJ CAG CAI 0.000 0.000 0
KAW CONST_12 CAJ CAG CAI CAO 0.000 0.000 0
KAW CONST_13 CAG CAI CAO CBF 0.000 0.000 0
KAW var_5 NBA CBL CBM CAW 175.018 20.000 1
KAW var_6 CBL CBM OAE H30 60.004 20.000 1
KAW var_7 CBL CBM OAF H29 -60.090 20.000 1
KAW var_8 CBL CBM CAW CAV -179.994 20.000 1
KAW var_9 CBM CAW CAV CBC 179.990 20.000 3
KAW var_10 CAW CAV CBC N -179.981 20.000 3
KAW CONST_14 CAV CBC N CA 180.000 0.000 0
KAW var_11 CBC N CA CB 155.016 20.000 3
KAW var_12 N CA C OXT 0.052 20.000 3
KAW var_13 N CA CB CG -65.065 20.000 3
KAW var_14 CA CB CG CD1 -94.920 20.000 2
KAW CONST_15 CB CG CD2 CE3 0.000 0.000 0
KAW CONST_16 CG CD2 CE3 CZ3 180.000 0.000 0
KAW CONST_17 CG CD2 CE2 NE1 0.000 0.000 0
KAW CONST_18 CB CG CD1 NE1 180.000 0.000 0
KAW CONST_19 CG CD1 NE1 CE2 0.000 0.000 0
KAW CONST_20 CD1 NE1 CE2 CZ2 180.000 0.000 0
KAW CONST_21 NE1 CE2 CZ2 CH2 180.000 0.000 0
KAW CONST_22 CE2 CZ2 CH2 CZ3 0.000 0.000 0
KAW CONST_23 CZ2 CH2 CZ3 CE3 0.000 0.000 0
KAW CONST_24 CH2 CZ3 CE3 CD2 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
KAW chir_01 CA CB C N negativ
KAW chir_02 CBM CAW OAE OAF negativ
KAW chir_03 CBL CBM CAX NBA 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
KAW plan-1 CD2 0.020
KAW plan-1 CE3 0.020
KAW plan-1 CE2 0.020
KAW plan-1 CG 0.020
KAW plan-1 NE1 0.020
KAW plan-1 CD1 0.020
KAW plan-1 CZ3 0.020
KAW plan-1 HE3 0.020
KAW plan-1 CH2 0.020
KAW plan-1 CZ2 0.020
KAW plan-1 HZ3 0.020
KAW plan-1 HH2 0.020
KAW plan-1 HZ2 0.020
KAW plan-1 HNE1 0.020
KAW plan-1 HD1 0.020
KAW plan-1 CB 0.020
KAW plan-2 C 0.020
KAW plan-2 CA 0.020
KAW plan-2 OXT 0.020
KAW plan-2 O 0.020
KAW plan-3 N 0.020
KAW plan-3 CA 0.020
KAW plan-3 CBC 0.020
KAW plan-3 HN 0.020
KAW plan-4 CBC 0.020
KAW plan-4 N 0.020
KAW plan-4 OAA 0.020
KAW plan-4 CAV 0.020
KAW plan-4 HN 0.020
KAW plan-5 CBF 0.020
KAW plan-5 CAX 0.020
KAW plan-5 CAO 0.020
KAW plan-5 CAP 0.020
KAW plan-5 CAI 0.020
KAW plan-5 CAG 0.020
KAW plan-5 CAJ 0.020
KAW plan-5 HAO 0.020
KAW plan-5 HAI 0.020
KAW plan-5 HAG 0.020
KAW plan-5 HAJ 0.020
KAW plan-5 HAP 0.020
KAW plan-6 NBA 0.020
KAW plan-6 CBL 0.020
KAW plan-6 CBE 0.020
KAW plan-6 HNBA 0.020
KAW plan-7 CBE 0.020
KAW plan-7 NBA 0.020
KAW plan-7 OAC 0.020
KAW plan-7 CBG 0.020
KAW plan-7 HNBA 0.020
KAW plan-8 CBG 0.020
KAW plan-8 CBE 0.020
KAW plan-8 CAQ 0.020
KAW plan-8 CAR 0.020
KAW plan-8 CAK 0.020
KAW plan-8 CAH 0.020
KAW plan-8 CAL 0.020
KAW plan-8 HAQ 0.020
KAW plan-8 HAK 0.020
KAW plan-8 HAH 0.020
KAW plan-8 HAL 0.020
KAW plan-8 HAR 0.020
# ------------------------------------------------------
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