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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
PHF PHF 'HF-OXO-PHOSPHATE CLUSTER PHF ' non-polymer 40 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHF
#
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
PHF O4 O O 0.000 -13.265 -14.826 6.958
PHF P P P 0.000 -12.912 -13.507 7.720
PHF O1 O O2 0.000 -13.862 -12.789 8.791
PHF HFE HF HF 0.000 -13.921 -11.199 10.204
PHF OAE O O2 0.000 -12.170 -12.520 11.479
PHF ODE O O2 0.000 -14.617 -9.798 8.255
PHF OE2 O OH1 0.000 -16.073 -10.979 10.131
PHF HE21 H H 0.000 -16.464 -10.140 9.852
PHF OE3 O OH1 0.000 -14.661 -12.870 12.026
PHF HE31 H H 0.000 -14.057 -13.481 12.692
PHF OE1 O OH1 0.000 -13.239 -9.314 11.836
PHF HE11 H H 0.000 -12.248 -8.975 12.130
PHF O01 O O 0.000 -12.002 -10.296 9.470
PHF O3 O O2 0.000 -11.675 -13.469 8.437
PHF HFA HF HF 0.000 -10.501 -11.870 9.645
PHF OA1 O OH1 0.000 -9.667 -13.395 11.503
PHF HA11 H H 0.000 -8.652 -13.630 11.790
PHF O2 O O2 0.000 -12.719 -12.107 6.837
PHF HFD HF HF 0.000 -12.341 -10.006 7.235
PHF O02 O O 0.000 -9.956 -9.953 8.205
PHF OD1 O OH1 0.000 -13.816 -9.231 5.783
PHF HD11 H H 0.000 -13.515 -8.798 4.972
PHF OCD O O2 0.000 -11.589 -8.261 7.690
PHF HFC HF HF 0.000 -9.716 -7.728 8.810
PHF OC2 O OH1 0.000 -11.744 -6.277 9.857
PHF HC21 H H 0.000 -11.735 -5.378 10.506
PHF OC3 O OH1 0.000 -11.139 -8.431 10.856
PHF HC31 H H 0.000 -10.822 -8.769 11.841
PHF OC1 O OH1 0.000 -9.817 -5.539 7.218
PHF HC11 H H 0.000 -9.007 -4.926 6.772
PHF OBC O O2 0.000 -8.343 -8.519 7.275
PHF OBD O O2 0.000 -10.586 -9.832 5.454
PHF HFB HF HF 0.000 -8.403 -10.013 6.328
PHF OAB O O2 0.000 -9.016 -12.344 7.790
PHF OB3 O OH1 0.000 -6.314 -10.223 5.936
PHF HB31 H H 0.000 -5.667 -9.884 6.569
PHF OB2 O OH1 0.000 -7.761 -8.191 5.154
PHF HB21 H H 0.000 -6.821 -8.001 5.032
PHF OB1 O OH1 0.000 -8.860 -11.153 4.513
PHF HB11 H H 0.000 -8.142 -11.497 3.965
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
PHF O4 n/a P START
PHF P O4 O2 .
PHF O1 P HFE .
PHF HFE O1 O01 .
PHF OAE HFE . .
PHF ODE HFE . .
PHF OE2 HFE HE21 .
PHF HE21 OE2 . .
PHF OE3 HFE HE31 .
PHF HE31 OE3 . .
PHF OE1 HFE HE11 .
PHF HE11 OE1 . .
PHF O01 HFE . .
PHF O3 P HFA .
PHF HFA O3 OA1 .
PHF OA1 HFA HA11 .
PHF HA11 OA1 . .
PHF O2 P HFD .
PHF HFD O2 OBD .
PHF O02 HFD . .
PHF OD1 HFD HD11 .
PHF HD11 OD1 . .
PHF OCD HFD HFC .
PHF HFC OCD OBC .
PHF OC2 HFC HC21 .
PHF HC21 OC2 . .
PHF OC3 HFC HC31 .
PHF HC31 OC3 . .
PHF OC1 HFC HC11 .
PHF HC11 OC1 . .
PHF OBC HFC . .
PHF OBD HFD HFB .
PHF HFB OBD OB1 .
PHF OAB HFB . .
PHF OB3 HFB HB31 .
PHF HB31 OB3 . .
PHF OB2 HFB HB21 .
PHF HB21 OB2 . .
PHF OB1 HFB HB11 .
PHF HB11 OB1 . END
PHF HFA O01 . ADD
PHF HFA O02 . ADD
PHF HFA OAE . ADD
PHF HFA OAB . ADD
PHF O01 HFD . ADD
PHF O02 HFB . ADD
PHF O02 HFC . ADD
PHF HFB OBC . ADD
PHF HFD ODE . 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
PHF HFA O01 single 2.182 0.020
PHF HFA O02 single 2.459 0.020
PHF HFA OAE single 1.800 0.020
PHF OA1 HFA single 1.800 0.020
PHF HFA OAB single 2.423 0.020
PHF HFA O3 single 2.323 0.020
PHF O01 HFD single 2.279 0.020
PHF O01 HFE single 2.244 0.020
PHF O02 HFB single 2.437 0.020
PHF O02 HFC single 2.318 0.020
PHF O02 HFD single 1.800 0.020
PHF OAE HFE single 1.800 0.020
PHF HA11 OA1 single 0.967 0.020
PHF OAB HFB single 1.800 0.020
PHF HFB OBC single 1.770 0.020
PHF HFB OBD single 2.358 0.020
PHF OB1 HFB single 2.192 0.020
PHF OB2 HFB single 2.261 0.020
PHF OB3 HFB single 2.136 0.020
PHF OBC HFC single 2.206 0.020
PHF OBD HFD single 1.800 0.020
PHF HB11 OB1 single 0.967 0.020
PHF HB21 OB2 single 0.967 0.020
PHF HB31 OB3 single 0.967 0.020
PHF HFC OCD single 2.246 0.020
PHF OC1 HFC single 1.800 0.020
PHF OC2 HFC single 1.800 0.020
PHF OC3 HFC single 1.800 0.020
PHF OCD HFD single 1.954 0.020
PHF HC11 OC1 single 0.967 0.020
PHF HC21 OC2 single 0.967 0.020
PHF HC31 OC3 single 0.967 0.020
PHF HFD ODE single 1.800 0.020
PHF OD1 HFD single 2.210 0.020
PHF HFD O2 single 2.172 0.020
PHF ODE HFE single 2.499 0.020
PHF HD11 OD1 single 0.967 0.020
PHF OE1 HFE single 1.800 0.020
PHF OE2 HFE single 2.164 0.020
PHF OE3 HFE single 1.800 0.020
PHF HFE O1 single 2.128 0.020
PHF HE11 OE1 single 0.967 0.020
PHF HE21 OE2 single 0.967 0.020
PHF HE31 OE3 single 0.967 0.020
PHF O1 P single 1.610 0.020
PHF O2 P single 1.610 0.020
PHF O3 P single 1.610 0.020
PHF P O4 double 1.480 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
PHF O4 P O1 109.500 3.000
PHF O4 P O3 109.500 3.000
PHF O4 P O2 109.500 3.000
PHF O1 P O3 102.600 3.000
PHF O1 P O2 102.600 3.000
PHF O3 P O2 102.600 3.000
PHF P O1 HFE 120.000 3.000
PHF O1 HFE OE3 89.596 3.000
PHF O1 HFE OAE 85.728 3.000
PHF O1 HFE ODE 84.764 3.000
PHF O1 HFE OE1 163.097 3.000
PHF O1 HFE OE2 94.653 3.000
PHF O1 HFE O01 93.426 3.000
PHF OE3 HFE OAE 60.392 3.000
PHF OE3 HFE ODE 146.485 3.000
PHF OAE HFE ODE 151.165 3.000
PHF OE3 HFE OE1 95.860 3.000
PHF OAE HFE OE1 83.126 3.000
PHF ODE HFE OE1 99.036 3.000
PHF OE3 HFE OE2 78.727 3.000
PHF OAE HFE OE2 139.119 3.000
PHF ODE HFE OE2 68.889 3.000
PHF OE1 HFE OE2 102.093 3.000
PHF OE3 HFE O01 137.446 3.000
PHF OAE HFE O01 77.509 3.000
PHF ODE HFE O01 75.967 3.000
PHF OE1 HFE O01 71.789 3.000
PHF OE2 HFE O01 142.961 3.000
PHF HFE OE3 HE31 120.000 3.000
PHF HFE OAE HFA 120.000 3.000
PHF HFE ODE HFD 120.000 3.000
PHF HFE OE1 HE11 120.000 3.000
PHF HFE OE2 HE21 120.000 3.000
PHF HFE O01 HFA 120.000 3.000
PHF HFE O01 HFD 120.000 3.000
PHF HFA O01 HFD 120.000 3.000
PHF P O3 HFA 120.000 3.000
PHF O3 HFA OA1 97.635 3.000
PHF O3 HFA O01 96.154 3.000
PHF O3 HFA O02 110.133 3.000
PHF O3 HFA OAE 82.440 3.000
PHF O3 HFA OAB 77.110 3.000
PHF O01 HFA O02 62.812 3.000
PHF O01 HFA OAE 78.019 3.000
PHF O02 HFA OAE 139.552 3.000
PHF O01 HFA OAB 120.087 3.000
PHF O02 HFA OAB 64.425 3.000
PHF OAE HFA OAB 153.783 3.000
PHF OA1 HFA O01 135.761 3.000
PHF OA1 HFA O02 145.320 3.000
PHF OA1 HFA OAE 62.547 3.000
PHF OA1 HFA OAB 103.941 3.000
PHF HFA OA1 HA11 120.000 3.000
PHF P O2 HFD 120.000 3.000
PHF O2 HFD O02 104.487 3.000
PHF O2 HFD OD1 95.894 3.000
PHF O2 HFD OCD 166.851 3.000
PHF O2 HFD OBD 93.372 3.000
PHF O2 HFD O01 94.733 3.000
PHF O2 HFD ODE 89.817 3.000
PHF O02 HFD OD1 149.129 3.000
PHF O02 HFD OCD 62.449 3.000
PHF OD1 HFD OCD 95.548 3.000
PHF O02 HFD OBD 67.527 3.000
PHF OD1 HFD OBD 88.632 3.000
PHF OCD HFD OBD 80.444 3.000
PHF O01 HFD ODE 75.296 3.000
PHF O02 HFD O01 59.701 3.000
PHF OD1 HFD O01 142.014 3.000
PHF OCD HFD O01 80.097 3.000
PHF OBD HFD O01 126.978 3.000
PHF O02 HFD ODE 133.392 3.000
PHF OD1 HFD ODE 68.389 3.000
PHF OCD HFD ODE 100.421 3.000
PHF OBD HFD ODE 157.010 3.000
PHF HFD O02 HFA 120.000 3.000
PHF HFD O02 HFB 120.000 3.000
PHF HFD O02 HFC 120.000 3.000
PHF HFA O02 HFB 120.000 3.000
PHF HFA O02 HFC 120.000 3.000
PHF HFB O02 HFC 120.000 3.000
PHF HFD OD1 HD11 120.000 3.000
PHF HFD OCD HFC 120.000 3.000
PHF OCD HFC OC3 82.608 3.000
PHF OCD HFC OC1 82.393 3.000
PHF OCD HFC OC2 72.248 3.000
PHF OCD HFC OBC 94.987 3.000
PHF OCD HFC O02 63.631 3.000
PHF OC3 HFC OC1 131.554 3.000
PHF OC3 HFC OC2 55.089 3.000
PHF OC1 HFC OC2 76.466 3.000
PHF OC3 HFC OBC 142.601 3.000
PHF OC1 HFC OBC 84.492 3.000
PHF OC2 HFC OBC 158.187 3.000
PHF OC3 HFC O02 83.612 3.000
PHF OC1 HFC O02 128.201 3.000
PHF OC2 HFC O02 122.570 3.000
PHF OBC HFC O02 62.531 3.000
PHF HFC OC3 HC31 120.000 3.000
PHF HFC OC1 HC11 120.000 3.000
PHF HFC OC2 HC21 120.000 3.000
PHF HFC OBC HFB 120.000 3.000
PHF HFD OBD HFB 120.000 3.000
PHF OBD HFB OAB 93.117 3.000
PHF OBD HFB OB3 147.657 3.000
PHF OBD HFB OB2 90.490 3.000
PHF OBD HFB OB1 62.612 3.000
PHF OBD HFB O02 72.162 3.000
PHF OBD HFB OBC 99.491 3.000
PHF OAB HFB OB3 103.095 3.000
PHF OAB HFB OB2 176.003 3.000
PHF OB3 HFB OB2 72.912 3.000
PHF OAB HFB OB1 87.366 3.000
PHF OB3 HFB OB1 90.046 3.000
PHF OB2 HFB OB1 92.773 3.000
PHF O02 HFB OBC 65.713 3.000
PHF OAB HFB O02 58.823 3.000
PHF OB3 HFB O02 140.094 3.000
PHF OB2 HFB O02 124.136 3.000
PHF OB1 HFB O02 121.186 3.000
PHF OAB HFB OBC 115.333 3.000
PHF OB3 HFB OBC 98.514 3.000
PHF OB2 HFB OBC 65.663 3.000
PHF OB1 HFB OBC 152.788 3.000
PHF HFB OAB HFA 120.000 3.000
PHF HFB OB3 HB31 120.000 3.000
PHF HFB OB2 HB21 120.000 3.000
PHF HFB OB1 HB11 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
PHF var_1 O4 P O1 HFE 172.953 20.000 1
PHF var_2 P O1 HFE O01 11.365 20.000 1
PHF var_3 O1 HFE OE3 HE31 88.220 20.000 1
PHF var_4 O1 HFE OAE HFA 72.066 20.000 1
PHF var_5 O1 HFE ODE HFD -69.032 20.000 1
PHF var_6 O1 HFE OE1 HE11 -2.550 20.000 1
PHF var_7 O1 HFE OE2 HE21 -119.725 20.000 1
PHF var_8 O1 HFE O01 HFA -57.153 20.000 1
PHF var_9 HFE O01 HFD O2 -58.950 20.000 1
PHF var_10 O4 P O3 HFA 176.005 20.000 1
PHF var_11 P O3 HFA OA1 141.124 20.000 1
PHF var_12 O3 HFA O01 HFE 53.567 20.000 1
PHF var_13 O3 HFA O02 HFD 43.774 20.000 1
PHF var_14 O3 HFA OAE HFE -74.941 20.000 1
PHF var_15 O3 HFA OAB HFB 122.859 20.000 1
PHF var_16 O3 HFA OA1 HA11 119.558 20.000 1
PHF var_17 O4 P O2 HFD 176.327 20.000 1
PHF var_18 P O2 HFD OBD 134.368 20.000 1
PHF var_19 O2 HFD ODE HFE 69.453 20.000 1
PHF var_20 O2 HFD O02 HFA -44.935 20.000 1
PHF var_21 HFD O02 HFB OBD 5.850 20.000 1
PHF var_22 HFD O02 HFC OCD -6.368 20.000 1
PHF var_23 O2 HFD OD1 HD11 -109.117 20.000 1
PHF var_24 O2 HFD OCD HFC -16.670 20.000 1
PHF var_25 HFD OCD HFC OBC 66.757 20.000 1
PHF var_26 OCD HFC OC3 HC31 157.068 20.000 1
PHF var_27 OCD HFC OC1 HC11 -146.799 20.000 1
PHF var_28 OCD HFC OC2 HC21 -163.815 20.000 1
PHF var_29 OCD HFC OBC HFB -42.901 20.000 1
PHF var_30 O2 HFD OBD HFB -98.246 20.000 1
PHF var_31 HFD OBD HFB OB1 135.004 20.000 1
PHF var_32 OBD HFB OBC HFC 52.573 20.000 1
PHF var_33 OBD HFB OAB HFA -69.924 20.000 1
PHF var_34 OBD HFB OB3 HB31 153.027 20.000 1
PHF var_35 OBD HFB OB2 HB21 -164.338 20.000 1
PHF var_36 OBD HFB OB1 HB11 162.831 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
PHF chir_01 O01 HFA HFD HFE negativ
PHF chir_02 O02 HFA HFB HFC positiv
# ------------------------------------------------------
|
