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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
WQP WQP '5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOS' non-polymer 44 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WQP
#
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
WQP OAB O O 0.000 0.000 0.000 0.000
WQP CAF C C 0.000 -0.577 -0.172 1.052
WQP CAG C CH3 0.000 0.019 0.351 2.333
WQP HAG3 H H 0.000 0.590 1.220 2.129
WQP HAG2 H H 0.000 -0.757 0.592 3.013
WQP HAG1 H H 0.000 0.646 -0.389 2.761
WQP NAI N NH1 0.000 -1.753 -0.830 1.076
WQP HAI H H 0.000 -2.196 -1.039 1.959
WQP CAQ C CH1 0.000 -2.388 -1.242 -0.178
WQP HAQ H H 0.000 -1.720 -1.012 -1.020
WQP CAR C CH1 0.000 -2.660 -2.748 -0.141
WQP HAR H H 0.000 -3.329 -2.979 0.701
WQP CAS C CH1 0.000 -1.340 -3.500 0.035
WQP HAS H H 0.000 -0.909 -3.259 1.016
WQP CAT C CH1 0.000 -1.597 -5.007 -0.052
WQP HAT H H 0.000 -2.029 -5.248 -1.034
WQP CAU C CH2 0.000 -0.277 -5.760 0.124
WQP HAU1 H H 0.000 0.108 -5.589 1.131
WQP HAU2 H H 0.000 0.449 -5.397 -0.608
WQP OAK O OH1 0.000 -0.497 -7.159 -0.073
WQP HAK H H 0.000 0.337 -7.635 0.038
WQP OAY O OH1 0.000 -2.509 -5.395 0.977
WQP HAY H H 0.000 -2.129 -5.182 1.840
WQP OAJ O OH1 0.000 -0.429 -3.112 -0.995
WQP HAJ H H 0.000 -0.809 -3.325 -1.858
WQP OAX O OH1 0.000 -3.279 -3.150 -1.364
WQP HAX H H 0.000 -2.691 -2.947 -2.104
WQP CAP C CH1 0.000 -3.707 -0.489 -0.354
WQP HAP H H 0.000 -4.173 -0.784 -1.305
WQP OAW O OH1 0.000 -4.587 -0.809 0.726
WQP HAW H H 0.000 -4.147 -0.622 1.566
WQP CAO C CH2 0.000 -3.438 1.017 -0.363
WQP HAO1 H H 0.000 -2.697 1.250 -1.131
WQP HAO2 H H 0.000 -3.057 1.324 0.613
WQP CAN C CH1 0.000 -4.738 1.765 -0.663
WQP HAN H H 0.000 -5.167 1.391 -1.603
WQP CAM C C 0.000 -4.450 3.239 -0.793
WQP OAL O OC -0.500 -3.731 3.656 -1.729
WQP OAV O OC -0.500 -4.930 4.046 0.034
WQP OAH O O2 0.000 -5.666 1.554 0.403
WQP PAD P P 0.000 -7.106 0.867 0.187
WQP OAE O OP -0.666 -6.919 -0.572 -0.245
WQP OAA O OP -0.666 -7.870 1.618 -0.881
WQP OAC O OP -0.666 -7.882 0.906 1.484
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
WQP OAB n/a CAF START
WQP CAF OAB NAI .
WQP CAG CAF HAG1 .
WQP HAG3 CAG . .
WQP HAG2 CAG . .
WQP HAG1 CAG . .
WQP NAI CAF CAQ .
WQP HAI NAI . .
WQP CAQ NAI CAP .
WQP HAQ CAQ . .
WQP CAR CAQ OAX .
WQP HAR CAR . .
WQP CAS CAR OAJ .
WQP HAS CAS . .
WQP CAT CAS OAY .
WQP HAT CAT . .
WQP CAU CAT OAK .
WQP HAU1 CAU . .
WQP HAU2 CAU . .
WQP OAK CAU HAK .
WQP HAK OAK . .
WQP OAY CAT HAY .
WQP HAY OAY . .
WQP OAJ CAS HAJ .
WQP HAJ OAJ . .
WQP OAX CAR HAX .
WQP HAX OAX . .
WQP CAP CAQ CAO .
WQP HAP CAP . .
WQP OAW CAP HAW .
WQP HAW OAW . .
WQP CAO CAP CAN .
WQP HAO1 CAO . .
WQP HAO2 CAO . .
WQP CAN CAO OAH .
WQP HAN CAN . .
WQP CAM CAN OAV .
WQP OAL CAM . .
WQP OAV CAM . .
WQP OAH CAN PAD .
WQP PAD OAH OAC .
WQP OAE PAD . .
WQP OAA PAD . .
WQP OAC PAD . END
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
WQP OAE PAD deloc 1.510 0.020
WQP OAA PAD deloc 1.510 0.020
WQP OAC PAD deloc 1.510 0.020
WQP PAD OAH single 1.610 0.020
WQP OAH CAN single 1.426 0.020
WQP CAM CAN single 1.500 0.020
WQP CAN CAO single 1.524 0.020
WQP OAV CAM deloc 1.250 0.020
WQP OAL CAM deloc 1.250 0.020
WQP CAO CAP single 1.524 0.020
WQP OAW CAP single 1.432 0.020
WQP CAP CAQ single 1.524 0.020
WQP CAQ NAI single 1.450 0.020
WQP CAR CAQ single 1.524 0.020
WQP NAI CAF single 1.330 0.020
WQP CAG CAF single 1.500 0.020
WQP CAF OAB double 1.220 0.020
WQP OAX CAR single 1.432 0.020
WQP CAS CAR single 1.524 0.020
WQP OAJ CAS single 1.432 0.020
WQP CAT CAS single 1.524 0.020
WQP OAY CAT single 1.432 0.020
WQP CAU CAT single 1.524 0.020
WQP OAK CAU single 1.432 0.020
WQP HAN CAN single 1.099 0.020
WQP HAO1 CAO single 1.092 0.020
WQP HAO2 CAO single 1.092 0.020
WQP HAP CAP single 1.099 0.020
WQP HAW OAW single 0.967 0.020
WQP HAQ CAQ single 1.099 0.020
WQP HAI NAI single 1.010 0.020
WQP HAR CAR single 1.099 0.020
WQP HAG1 CAG single 1.059 0.020
WQP HAG2 CAG single 1.059 0.020
WQP HAG3 CAG single 1.059 0.020
WQP HAX OAX single 0.967 0.020
WQP HAS CAS single 1.099 0.020
WQP HAJ OAJ single 0.967 0.020
WQP HAT CAT single 1.099 0.020
WQP HAY OAY single 0.967 0.020
WQP HAU1 CAU single 1.092 0.020
WQP HAU2 CAU single 1.092 0.020
WQP HAK OAK 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
WQP OAB CAF CAG 123.000 3.000
WQP OAB CAF NAI 123.000 3.000
WQP CAG CAF NAI 116.500 3.000
WQP CAF CAG HAG3 109.470 3.000
WQP CAF CAG HAG2 109.470 3.000
WQP CAF CAG HAG1 109.470 3.000
WQP HAG3 CAG HAG2 109.470 3.000
WQP HAG3 CAG HAG1 109.470 3.000
WQP HAG2 CAG HAG1 109.470 3.000
WQP CAF NAI HAI 120.000 3.000
WQP CAF NAI CAQ 121.500 3.000
WQP HAI NAI CAQ 118.500 3.000
WQP NAI CAQ HAQ 108.550 3.000
WQP NAI CAQ CAR 110.000 3.000
WQP NAI CAQ CAP 110.000 3.000
WQP HAQ CAQ CAR 108.340 3.000
WQP HAQ CAQ CAP 108.340 3.000
WQP CAR CAQ CAP 111.000 3.000
WQP CAQ CAR HAR 108.340 3.000
WQP CAQ CAR CAS 111.000 3.000
WQP CAQ CAR OAX 109.470 3.000
WQP HAR CAR CAS 108.340 3.000
WQP HAR CAR OAX 109.470 3.000
WQP CAS CAR OAX 109.470 3.000
WQP CAR CAS HAS 108.340 3.000
WQP CAR CAS CAT 111.000 3.000
WQP CAR CAS OAJ 109.470 3.000
WQP HAS CAS CAT 108.340 3.000
WQP HAS CAS OAJ 109.470 3.000
WQP CAT CAS OAJ 109.470 3.000
WQP CAS CAT HAT 108.340 3.000
WQP CAS CAT CAU 111.000 3.000
WQP CAS CAT OAY 109.470 3.000
WQP HAT CAT CAU 108.340 3.000
WQP HAT CAT OAY 109.470 3.000
WQP CAU CAT OAY 109.470 3.000
WQP CAT CAU HAU1 109.470 3.000
WQP CAT CAU HAU2 109.470 3.000
WQP CAT CAU OAK 109.470 3.000
WQP HAU1 CAU HAU2 107.900 3.000
WQP HAU1 CAU OAK 109.470 3.000
WQP HAU2 CAU OAK 109.470 3.000
WQP CAU OAK HAK 109.470 3.000
WQP CAT OAY HAY 109.470 3.000
WQP CAS OAJ HAJ 109.470 3.000
WQP CAR OAX HAX 109.470 3.000
WQP CAQ CAP HAP 108.340 3.000
WQP CAQ CAP OAW 109.470 3.000
WQP CAQ CAP CAO 111.000 3.000
WQP HAP CAP OAW 109.470 3.000
WQP HAP CAP CAO 108.340 3.000
WQP OAW CAP CAO 109.470 3.000
WQP CAP OAW HAW 109.470 3.000
WQP CAP CAO HAO1 109.470 3.000
WQP CAP CAO HAO2 109.470 3.000
WQP CAP CAO CAN 111.000 3.000
WQP HAO1 CAO HAO2 107.900 3.000
WQP HAO1 CAO CAN 109.470 3.000
WQP HAO2 CAO CAN 109.470 3.000
WQP CAO CAN HAN 108.340 3.000
WQP CAO CAN CAM 109.470 3.000
WQP CAO CAN OAH 109.470 3.000
WQP HAN CAN CAM 108.810 3.000
WQP HAN CAN OAH 109.470 3.000
WQP CAM CAN OAH 109.470 3.000
WQP CAN CAM OAL 118.500 3.000
WQP CAN CAM OAV 118.500 3.000
WQP OAL CAM OAV 123.000 3.000
WQP CAN OAH PAD 120.500 3.000
WQP OAH PAD OAE 108.200 3.000
WQP OAH PAD OAA 108.200 3.000
WQP OAH PAD OAC 108.200 3.000
WQP OAE PAD OAA 119.900 3.000
WQP OAE PAD OAC 119.900 3.000
WQP OAA PAD OAC 119.900 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
WQP var_1 OAB CAF CAG HAG1 -90.025 20.000 1
WQP CONST_1 OAB CAF NAI CAQ 0.000 0.000 0
WQP var_2 CAF NAI CAQ CAP -114.852 20.000 3
WQP var_3 NAI CAQ CAR OAX -179.981 20.000 3
WQP var_4 CAQ CAR CAS OAJ -54.984 20.000 3
WQP var_5 CAR CAS CAT OAY -59.971 20.000 3
WQP var_6 CAS CAT CAU OAK -174.998 20.000 3
WQP var_7 CAT CAU OAK HAK -179.992 20.000 1
WQP var_8 CAS CAT OAY HAY -59.998 20.000 1
WQP var_9 CAR CAS OAJ HAJ -59.992 20.000 1
WQP var_10 CAQ CAR OAX HAX 59.989 20.000 1
WQP var_11 NAI CAQ CAP CAO 58.855 20.000 3
WQP var_12 CAQ CAP OAW HAW 55.105 20.000 1
WQP var_13 CAQ CAP CAO CAN 174.985 20.000 3
WQP var_14 CAP CAO CAN OAH 65.057 20.000 3
WQP var_15 CAO CAN CAM OAV -115.039 20.000 3
WQP var_16 CAO CAN OAH PAD -120.047 20.000 1
WQP var_17 CAN OAH PAD OAC -175.014 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
WQP chir_01 CAN OAH CAM CAO negativ
WQP chir_02 CAP CAO OAW CAQ positiv
WQP chir_03 CAQ CAP NAI CAR negativ
WQP chir_04 CAR CAQ OAX CAS negativ
WQP chir_05 CAS CAR OAJ CAT positiv
WQP chir_06 CAT CAS OAY CAU 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
WQP plan-1 CAM 0.020
WQP plan-1 CAN 0.020
WQP plan-1 OAV 0.020
WQP plan-1 OAL 0.020
WQP plan-2 NAI 0.020
WQP plan-2 CAQ 0.020
WQP plan-2 CAF 0.020
WQP plan-2 HAI 0.020
WQP plan-3 CAF 0.020
WQP plan-3 NAI 0.020
WQP plan-3 CAG 0.020
WQP plan-3 OAB 0.020
WQP plan-3 HAI 0.020
# ------------------------------------------------------
|
