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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
THF THF '5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID' non-polymer 55 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THF
#
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
THF O2 O OC -0.500 0.000 0.000 0.000
THF CT C C 0.000 0.090 -1.156 -0.471
THF O1 O OC -0.500 1.069 -1.876 -0.176
THF CA C CH1 0.000 -0.982 -1.678 -1.392
THF HA H H 0.000 -1.060 -2.768 -1.281
THF CB C CH2 0.000 -0.621 -1.338 -2.838
THF HB1 H H 0.000 0.335 -1.800 -3.092
THF HB2 H H 0.000 -0.541 -0.254 -2.948
THF CG C CH2 0.000 -1.709 -1.868 -3.774
THF HG1 H H 0.000 -2.665 -1.407 -3.517
THF HG2 H H 0.000 -1.787 -2.952 -3.663
THF CD C C 0.000 -1.354 -1.532 -5.199
THF OE2 O OC -0.500 -2.114 -1.877 -6.131
THF OE1 O OC -0.500 -0.299 -0.909 -5.450
THF N N NH1 0.000 -2.265 -1.060 -1.049
THF HN H H 0.000 -2.544 -0.197 -1.493
THF C C C 0.000 -3.074 -1.643 -0.144
THF O O O 0.000 -2.739 -2.684 0.389
THF C11 C CR6 0.000 -4.366 -1.020 0.201
THF C16 C CR16 0.000 -4.753 0.175 -0.411
THF H16 H H 0.000 -4.103 0.647 -1.137
THF C15 C CR16 0.000 -5.961 0.751 -0.091
THF H15 H H 0.000 -6.264 1.673 -0.570
THF C14 C CR6 0.000 -6.793 0.148 0.849
THF C13 C CR16 0.000 -6.411 -1.042 1.460
THF H13 H H 0.000 -7.063 -1.510 2.188
THF C12 C CR16 0.000 -5.207 -1.625 1.140
THF H12 H H 0.000 -4.910 -2.552 1.615
THF N10 N NH1 0.000 -8.010 0.736 1.174
THF HN0 H H 0.000 -8.617 0.299 1.853
THF C9 C CH2 0.000 -8.413 1.989 0.532
THF H91 H H 0.000 -8.470 1.843 -0.548
THF H92 H H 0.000 -7.677 2.765 0.755
THF C6 C CH1 0.000 -9.784 2.417 1.064
THF H6 H H 0.000 -9.729 2.560 2.152
THF N5 N NR6 0.000 -10.784 1.381 0.750
THF CP1 C CH2 0.000 -11.207 0.399 1.751
THF HCP1 H H 0.000 -12.261 0.155 1.598
THF HCP2 H H 0.000 -11.073 0.817 2.750
THF O3 O OH1 0.000 -10.418 -0.785 1.618
THF HO3 H H 0.000 -10.697 -1.433 2.279
THF C7 C CR16 0.000 -10.201 3.706 0.405
THF H7 H H 0.000 -9.887 4.648 0.838
THF N8 N NRD6 0.000 -10.924 3.715 -0.663
THF C8A C CR66 0.000 -11.359 2.569 -1.246
THF N1 N NR16 0.000 -11.854 2.559 -2.531
THF HN1 H H 0.000 -11.888 3.440 -3.083
THF C4A C CR66 0.000 -11.311 1.378 -0.549
THF C4 C CR6 0.000 -11.784 0.197 -1.161
THF O4 O O 0.000 -11.759 -0.866 -0.561
THF N3 N NRD6 0.000 -12.263 0.259 -2.414
THF C2 C CR6 0.000 -12.299 1.397 -3.076
THF NA2 N NH2 0.000 -12.795 1.408 -4.354
THF HN22 H H 0.000 -12.831 2.272 -4.880
THF HN21 H H 0.000 -13.128 0.551 -4.779
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
THF O2 n/a CT START
THF CT O2 CA .
THF O1 CT . .
THF CA CT N .
THF HA CA . .
THF CB CA CG .
THF HB1 CB . .
THF HB2 CB . .
THF CG CB CD .
THF HG1 CG . .
THF HG2 CG . .
THF CD CG OE1 .
THF OE2 CD . .
THF OE1 CD . .
THF N CA C .
THF HN N . .
THF C N C11 .
THF O C . .
THF C11 C C16 .
THF C16 C11 C15 .
THF H16 C16 . .
THF C15 C16 C14 .
THF H15 C15 . .
THF C14 C15 N10 .
THF C13 C14 C12 .
THF H13 C13 . .
THF C12 C13 H12 .
THF H12 C12 . .
THF N10 C14 C9 .
THF HN0 N10 . .
THF C9 N10 C6 .
THF H91 C9 . .
THF H92 C9 . .
THF C6 C9 C7 .
THF H6 C6 . .
THF N5 C6 CP1 .
THF CP1 N5 O3 .
THF HCP1 CP1 . .
THF HCP2 CP1 . .
THF O3 CP1 HO3 .
THF HO3 O3 . .
THF C7 C6 N8 .
THF H7 C7 . .
THF N8 C7 C8A .
THF C8A N8 C4A .
THF N1 C8A HN1 .
THF HN1 N1 . .
THF C4A C8A C4 .
THF C4 C4A N3 .
THF O4 C4 . .
THF N3 C4 C2 .
THF C2 N3 NA2 .
THF NA2 C2 HN21 .
THF HN22 NA2 . .
THF HN21 NA2 . END
THF N1 C2 . ADD
THF C4A N5 . ADD
THF C11 C12 . 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
THF N1 C2 single 1.337 0.020
THF N1 C8A single 1.337 0.020
THF HN1 N1 single 1.040 0.020
THF NA2 C2 single 1.355 0.020
THF C2 N3 double 1.350 0.020
THF HN21 NA2 single 1.010 0.020
THF HN22 NA2 single 1.010 0.020
THF N3 C4 single 1.350 0.020
THF O4 C4 double 1.250 0.020
THF C4 C4A single 1.490 0.020
THF C4A N5 single 1.410 0.020
THF C4A C8A double 1.490 0.020
THF N5 C6 single 1.465 0.020
THF CP1 N5 single 1.465 0.020
THF C7 C6 single 1.460 0.020
THF C6 C9 single 1.524 0.020
THF H6 C6 single 1.099 0.020
THF N8 C7 double 1.337 0.020
THF H7 C7 single 1.083 0.020
THF C8A N8 single 1.350 0.020
THF C9 N10 single 1.450 0.020
THF H91 C9 single 1.092 0.020
THF H92 C9 single 1.092 0.020
THF N10 C14 single 1.350 0.020
THF HN0 N10 single 1.010 0.020
THF C11 C12 double 1.390 0.020
THF C16 C11 single 1.390 0.020
THF C11 C single 1.500 0.020
THF C12 C13 single 1.390 0.020
THF H12 C12 single 1.083 0.020
THF C13 C14 double 1.390 0.020
THF H13 C13 single 1.083 0.020
THF C14 C15 single 1.390 0.020
THF C15 C16 double 1.390 0.020
THF H15 C15 single 1.083 0.020
THF H16 C16 single 1.083 0.020
THF O C double 1.220 0.020
THF C N single 1.330 0.020
THF N CA single 1.450 0.020
THF HN N single 1.010 0.020
THF CB CA single 1.524 0.020
THF CA CT single 1.500 0.020
THF HA CA single 1.099 0.020
THF CG CB single 1.524 0.020
THF HB1 CB single 1.092 0.020
THF HB2 CB single 1.092 0.020
THF CD CG single 1.510 0.020
THF HG1 CG single 1.092 0.020
THF HG2 CG single 1.092 0.020
THF OE1 CD deloc 1.250 0.020
THF OE2 CD deloc 1.250 0.020
THF O1 CT deloc 1.250 0.020
THF CT O2 deloc 1.250 0.020
THF O3 CP1 single 1.432 0.020
THF HCP1 CP1 single 1.092 0.020
THF HCP2 CP1 single 1.092 0.020
THF HO3 O3 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
THF O2 CT O1 123.000 3.000
THF O2 CT CA 118.500 3.000
THF O1 CT CA 118.500 3.000
THF CT CA HA 108.810 3.000
THF CT CA CB 109.470 3.000
THF CT CA N 111.600 3.000
THF HA CA CB 108.340 3.000
THF HA CA N 108.550 3.000
THF CB CA N 110.000 3.000
THF CA CB HB1 109.470 3.000
THF CA CB HB2 109.470 3.000
THF CA CB CG 111.000 3.000
THF HB1 CB HB2 107.900 3.000
THF HB1 CB CG 109.470 3.000
THF HB2 CB CG 109.470 3.000
THF CB CG HG1 109.470 3.000
THF CB CG HG2 109.470 3.000
THF CB CG CD 109.470 3.000
THF HG1 CG HG2 107.900 3.000
THF HG1 CG CD 109.470 3.000
THF HG2 CG CD 109.470 3.000
THF CG CD OE2 118.500 3.000
THF CG CD OE1 118.500 3.000
THF OE2 CD OE1 123.000 3.000
THF CA N HN 118.500 3.000
THF CA N C 121.500 3.000
THF HN N C 120.000 3.000
THF N C O 123.000 3.000
THF N C C11 120.000 3.000
THF O C C11 120.500 3.000
THF C C11 C16 120.000 3.000
THF C C11 C12 120.000 3.000
THF C16 C11 C12 120.000 3.000
THF C11 C16 H16 120.000 3.000
THF C11 C16 C15 120.000 3.000
THF H16 C16 C15 120.000 3.000
THF C16 C15 H15 120.000 3.000
THF C16 C15 C14 120.000 3.000
THF H15 C15 C14 120.000 3.000
THF C15 C14 C13 120.000 3.000
THF C15 C14 N10 120.000 3.000
THF C13 C14 N10 120.000 3.000
THF C14 C13 H13 120.000 3.000
THF C14 C13 C12 120.000 3.000
THF H13 C13 C12 120.000 3.000
THF C13 C12 H12 120.000 3.000
THF C13 C12 C11 120.000 3.000
THF H12 C12 C11 120.000 3.000
THF C14 N10 HN0 120.000 3.000
THF C14 N10 C9 120.000 3.000
THF HN0 N10 C9 118.500 3.000
THF N10 C9 H91 109.470 3.000
THF N10 C9 H92 109.470 3.000
THF N10 C9 C6 110.000 3.000
THF H91 C9 H92 107.900 3.000
THF H91 C9 C6 109.470 3.000
THF H92 C9 C6 109.470 3.000
THF C9 C6 H6 108.340 3.000
THF C9 C6 N5 109.470 3.000
THF C9 C6 C7 109.500 3.000
THF H6 C6 N5 109.470 3.000
THF H6 C6 C7 109.500 3.000
THF N5 C6 C7 109.500 3.000
THF C6 N5 CP1 120.000 3.000
THF C6 N5 C4A 120.000 3.000
THF CP1 N5 C4A 120.000 3.000
THF N5 CP1 HCP1 109.470 3.000
THF N5 CP1 HCP2 109.470 3.000
THF N5 CP1 O3 109.500 3.000
THF HCP1 CP1 HCP2 107.900 3.000
THF HCP1 CP1 O3 109.470 3.000
THF HCP2 CP1 O3 109.470 3.000
THF CP1 O3 HO3 109.470 3.000
THF C6 C7 H7 120.000 3.000
THF C6 C7 N8 120.000 3.000
THF H7 C7 N8 120.000 3.000
THF C7 N8 C8A 120.000 3.000
THF N8 C8A N1 120.000 3.000
THF N8 C8A C4A 120.000 3.000
THF N1 C8A C4A 120.000 3.000
THF C8A N1 HN1 120.000 3.000
THF C8A N1 C2 120.000 3.000
THF HN1 N1 C2 120.000 3.000
THF C8A C4A C4 120.000 3.000
THF C8A C4A N5 120.000 3.000
THF C4 C4A N5 120.000 3.000
THF C4A C4 O4 120.000 3.000
THF C4A C4 N3 120.000 3.000
THF O4 C4 N3 120.000 3.000
THF C4 N3 C2 120.000 3.000
THF N3 C2 NA2 120.000 3.000
THF N3 C2 N1 120.000 3.000
THF NA2 C2 N1 120.000 3.000
THF C2 NA2 HN22 120.000 3.000
THF C2 NA2 HN21 120.000 3.000
THF HN22 NA2 HN21 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
THF var_1 O2 CT CA N -30.018 20.000 3
THF var_2 CT CA CB CG 179.977 20.000 3
THF var_3 CA CB CG CD 179.919 20.000 3
THF var_4 CB CG CD OE1 0.021 20.000 3
THF var_5 CT CA N C -89.904 20.000 3
THF CONST_1 CA N C C11 180.000 0.000 0
THF var_6 N C C11 C16 0.001 20.000 1
THF CONST_2 C C11 C12 C13 180.000 0.000 0
THF CONST_3 C C11 C16 C15 180.000 0.000 0
THF CONST_4 C11 C16 C15 C14 0.000 0.000 0
THF CONST_5 C16 C15 C14 N10 180.000 0.000 0
THF CONST_6 C15 C14 C13 C12 0.000 0.000 0
THF CONST_7 C14 C13 C12 C11 0.000 0.000 0
THF var_7 C15 C14 N10 C9 -0.260 20.000 1
THF var_8 C14 N10 C9 C6 179.998 20.000 3
THF var_9 N10 C9 C6 C7 -179.987 20.000 3
THF var_10 C9 C6 N5 CP1 90.000 20.000 1
THF var_11 C6 N5 CP1 O3 -93.844 20.000 1
THF var_12 N5 CP1 O3 HO3 179.987 20.000 1
THF CONST_8 C9 C6 C7 N8 90.000 0.000 0
THF CONST_9 C6 C7 N8 C8A 0.000 0.000 0
THF CONST_10 C7 N8 C8A C4A 30.000 0.000 0
THF CONST_11 N8 C8A N1 C2 180.000 0.000 0
THF CONST_12 C8A N1 C2 N3 0.000 0.000 0
THF CONST_13 N8 C8A C4A C4 180.000 0.000 0
THF CONST_14 C8A C4A N5 C6 -30.000 0.000 0
THF CONST_15 C8A C4A C4 N3 0.000 0.000 0
THF CONST_16 C4A C4 N3 C2 0.000 0.000 0
THF CONST_17 C4 N3 C2 NA2 180.000 0.000 0
THF CONST_18 N3 C2 NA2 HN21 0.042 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
THF chir_01 C6 N5 C7 C9 positiv
THF chir_02 CA N CB CT 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
THF plan-1 N1 0.020
THF plan-1 C2 0.020
THF plan-1 C8A 0.020
THF plan-1 HN1 0.020
THF plan-1 N3 0.020
THF plan-1 C4 0.020
THF plan-1 NA2 0.020
THF plan-1 O4 0.020
THF plan-1 C4A 0.020
THF plan-1 N5 0.020
THF plan-1 C6 0.020
THF plan-1 C7 0.020
THF plan-1 N8 0.020
THF plan-1 CP1 0.020
THF plan-1 H7 0.020
THF plan-1 HN22 0.020
THF plan-1 HN21 0.020
THF plan-2 NA2 0.020
THF plan-2 C2 0.020
THF plan-2 HN21 0.020
THF plan-2 HN22 0.020
THF plan-3 N10 0.020
THF plan-3 C9 0.020
THF plan-3 C14 0.020
THF plan-3 HN0 0.020
THF plan-4 C11 0.020
THF plan-4 C12 0.020
THF plan-4 C16 0.020
THF plan-4 C 0.020
THF plan-4 C13 0.020
THF plan-4 C14 0.020
THF plan-4 C15 0.020
THF plan-4 H12 0.020
THF plan-4 H13 0.020
THF plan-4 N10 0.020
THF plan-4 H15 0.020
THF plan-4 H16 0.020
THF plan-4 HN0 0.020
THF plan-5 C 0.020
THF plan-5 C11 0.020
THF plan-5 O 0.020
THF plan-5 N 0.020
THF plan-5 HN 0.020
THF plan-6 N 0.020
THF plan-6 C 0.020
THF plan-6 CA 0.020
THF plan-6 HN 0.020
THF plan-7 CD 0.020
THF plan-7 CG 0.020
THF plan-7 OE1 0.020
THF plan-7 OE2 0.020
THF plan-8 CT 0.020
THF plan-8 CA 0.020
THF plan-8 O1 0.020
THF plan-8 O2 0.020
# ------------------------------------------------------
|
