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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
DHF DHF 'DIHYDROFOLIC ACID ' non-polymer 51 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHF
#
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
DHF O2 O OC -0.500 0.000 0.000 0.000
DHF CT C C 0.000 0.149 -1.208 -0.290
DHF O1 O OC -0.500 1.218 -1.792 -0.003
DHF CA C CH1 0.000 -0.957 -1.958 -0.985
DHF HA H H 0.000 -0.920 -3.018 -0.696
DHF CB C CH2 0.000 -0.782 -1.837 -2.500
DHF HB1 H H 0.000 0.183 -2.258 -2.789
DHF HB2 H H 0.000 -0.818 -0.784 -2.787
DHF CG C CH2 0.000 -1.905 -2.598 -3.206
DHF HG1 H H 0.000 -2.869 -2.177 -2.914
DHF HG2 H H 0.000 -1.867 -3.651 -2.917
DHF CD C C 0.000 -1.733 -2.479 -4.698
DHF OE2 O OC -0.500 -2.549 -3.031 -5.468
DHF OE1 O OC -0.500 -0.774 -1.827 -5.167
DHF N N NH1 0.000 -2.251 -1.392 -0.596
DHF HN H H 0.000 -2.654 -0.638 -1.134
DHF C C C 0.000 -2.902 -1.877 0.479
DHF O O O 0.000 -2.417 -2.785 1.126
DHF C11 C CR6 0.000 -4.206 -1.306 0.871
DHF C16 C CR16 0.000 -4.765 -0.263 0.128
DHF H16 H H 0.000 -4.241 0.131 -0.734
DHF C15 C CR16 0.000 -5.983 0.264 0.494
DHF H15 H H 0.000 -6.421 1.067 -0.085
DHF C14 C CR6 0.000 -6.651 -0.235 1.607
DHF C13 C CR16 0.000 -6.097 -1.274 2.349
DHF H13 H H 0.000 -6.622 -1.663 3.213
DHF C12 C CR16 0.000 -4.883 -1.809 1.986
DHF H12 H H 0.000 -4.452 -2.618 2.562
DHF N10 N NH1 0.000 -7.880 0.304 1.977
DHF HN0 H H 0.000 -8.368 -0.060 2.782
DHF C9 C CH2 0.000 -8.464 1.397 1.199
DHF H91 H H 0.000 -8.618 1.068 0.169
DHF H92 H H 0.000 -7.787 2.253 1.209
DHF C6 C CR6 0.000 -9.786 1.793 1.804
DHF N5 N NRD6 0.000 -10.214 1.176 2.849
DHF C7 C CH2 0.000 -10.583 2.907 1.174
DHF H71 H H 0.000 -10.427 2.905 0.093
DHF H72 H H 0.000 -10.263 3.866 1.585
DHF N8 N NR16 0.000 -12.010 2.697 1.466
DHF HN8 H H 0.000 -12.741 2.883 0.749
DHF C8A C CR66 0.000 -12.340 2.247 2.723
DHF N1 N NR16 0.000 -13.541 2.531 3.299
DHF HN1 H H 0.000 -14.240 3.109 2.789
DHF C4A C CR66 0.000 -11.416 1.474 3.416
DHF C4 C CR6 0.000 -11.770 0.997 4.704
DHF O4 O O 0.000 -10.991 0.304 5.342
DHF N3 N NRD6 0.000 -12.971 1.315 5.213
DHF C2 C CR6 0.000 -13.827 2.056 4.544
DHF NA2 N NH2 0.000 -15.038 2.353 5.111
DHF HN22 H H 0.000 -15.709 2.923 4.611
DHF HN21 H H 0.000 -15.269 2.005 6.033
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
DHF O2 n/a CT START
DHF CT O2 CA .
DHF O1 CT . .
DHF CA CT N .
DHF HA CA . .
DHF CB CA CG .
DHF HB1 CB . .
DHF HB2 CB . .
DHF CG CB CD .
DHF HG1 CG . .
DHF HG2 CG . .
DHF CD CG OE1 .
DHF OE2 CD . .
DHF OE1 CD . .
DHF N CA C .
DHF HN N . .
DHF C N C11 .
DHF O C . .
DHF C11 C C16 .
DHF C16 C11 C15 .
DHF H16 C16 . .
DHF C15 C16 C14 .
DHF H15 C15 . .
DHF C14 C15 N10 .
DHF C13 C14 C12 .
DHF H13 C13 . .
DHF C12 C13 H12 .
DHF H12 C12 . .
DHF N10 C14 C9 .
DHF HN0 N10 . .
DHF C9 N10 C6 .
DHF H91 C9 . .
DHF H92 C9 . .
DHF C6 C9 C7 .
DHF N5 C6 . .
DHF C7 C6 N8 .
DHF H71 C7 . .
DHF H72 C7 . .
DHF N8 C7 C8A .
DHF HN8 N8 . .
DHF C8A N8 C4A .
DHF N1 C8A HN1 .
DHF HN1 N1 . .
DHF C4A C8A C4 .
DHF C4 C4A N3 .
DHF O4 C4 . .
DHF N3 C4 C2 .
DHF C2 N3 NA2 .
DHF NA2 C2 HN21 .
DHF HN22 NA2 . .
DHF HN21 NA2 . END
DHF N1 C2 . ADD
DHF C4A N5 . ADD
DHF 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
DHF N1 C2 single 1.337 0.020
DHF N1 C8A single 1.337 0.020
DHF HN1 N1 single 1.040 0.020
DHF NA2 C2 single 1.355 0.020
DHF C2 N3 double 1.350 0.020
DHF HN21 NA2 single 1.010 0.020
DHF HN22 NA2 single 1.010 0.020
DHF N3 C4 single 1.350 0.020
DHF O4 C4 double 1.250 0.020
DHF C4 C4A single 1.490 0.020
DHF C4A N5 single 1.350 0.020
DHF C4A C8A double 1.490 0.020
DHF N5 C6 double 1.350 0.020
DHF C7 C6 single 1.511 0.020
DHF C6 C9 single 1.511 0.020
DHF N8 C7 single 1.462 0.020
DHF H71 C7 single 1.092 0.020
DHF H72 C7 single 1.092 0.020
DHF C8A N8 single 1.337 0.020
DHF HN8 N8 single 1.040 0.020
DHF C9 N10 single 1.450 0.020
DHF H91 C9 single 1.092 0.020
DHF H92 C9 single 1.092 0.020
DHF N10 C14 single 1.350 0.020
DHF HN0 N10 single 1.010 0.020
DHF C11 C12 double 1.390 0.020
DHF C16 C11 single 1.390 0.020
DHF C11 C single 1.500 0.020
DHF C12 C13 single 1.390 0.020
DHF H12 C12 single 1.083 0.020
DHF C13 C14 double 1.390 0.020
DHF H13 C13 single 1.083 0.020
DHF C14 C15 single 1.390 0.020
DHF C15 C16 double 1.390 0.020
DHF H15 C15 single 1.083 0.020
DHF H16 C16 single 1.083 0.020
DHF O C double 1.220 0.020
DHF C N single 1.330 0.020
DHF N CA single 1.450 0.020
DHF HN N single 1.010 0.020
DHF CB CA single 1.524 0.020
DHF CA CT single 1.500 0.020
DHF HA CA single 1.099 0.020
DHF CG CB single 1.524 0.020
DHF HB1 CB single 1.092 0.020
DHF HB2 CB single 1.092 0.020
DHF CD CG single 1.510 0.020
DHF HG1 CG single 1.092 0.020
DHF HG2 CG single 1.092 0.020
DHF OE1 CD deloc 1.250 0.020
DHF OE2 CD deloc 1.250 0.020
DHF O1 CT deloc 1.250 0.020
DHF CT O2 deloc 1.250 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
DHF O2 CT O1 123.000 3.000
DHF O2 CT CA 118.500 3.000
DHF O1 CT CA 118.500 3.000
DHF CT CA HA 108.810 3.000
DHF CT CA CB 109.470 3.000
DHF CT CA N 111.600 3.000
DHF HA CA CB 108.340 3.000
DHF HA CA N 108.550 3.000
DHF CB CA N 110.000 3.000
DHF CA CB HB1 109.470 3.000
DHF CA CB HB2 109.470 3.000
DHF CA CB CG 111.000 3.000
DHF HB1 CB HB2 107.900 3.000
DHF HB1 CB CG 109.470 3.000
DHF HB2 CB CG 109.470 3.000
DHF CB CG HG1 109.470 3.000
DHF CB CG HG2 109.470 3.000
DHF CB CG CD 109.470 3.000
DHF HG1 CG HG2 107.900 3.000
DHF HG1 CG CD 109.470 3.000
DHF HG2 CG CD 109.470 3.000
DHF CG CD OE2 118.500 3.000
DHF CG CD OE1 118.500 3.000
DHF OE2 CD OE1 123.000 3.000
DHF CA N HN 118.500 3.000
DHF CA N C 121.500 3.000
DHF HN N C 120.000 3.000
DHF N C O 123.000 3.000
DHF N C C11 120.000 3.000
DHF O C C11 120.500 3.000
DHF C C11 C16 120.000 3.000
DHF C C11 C12 120.000 3.000
DHF C16 C11 C12 120.000 3.000
DHF C11 C16 H16 120.000 3.000
DHF C11 C16 C15 120.000 3.000
DHF H16 C16 C15 120.000 3.000
DHF C16 C15 H15 120.000 3.000
DHF C16 C15 C14 120.000 3.000
DHF H15 C15 C14 120.000 3.000
DHF C15 C14 C13 120.000 3.000
DHF C15 C14 N10 120.000 3.000
DHF C13 C14 N10 120.000 3.000
DHF C14 C13 H13 120.000 3.000
DHF C14 C13 C12 120.000 3.000
DHF H13 C13 C12 120.000 3.000
DHF C13 C12 H12 120.000 3.000
DHF C13 C12 C11 120.000 3.000
DHF H12 C12 C11 120.000 3.000
DHF C14 N10 HN0 120.000 3.000
DHF C14 N10 C9 120.000 3.000
DHF HN0 N10 C9 118.500 3.000
DHF N10 C9 H91 109.470 3.000
DHF N10 C9 H92 109.470 3.000
DHF N10 C9 C6 109.500 3.000
DHF H91 C9 H92 107.900 3.000
DHF H91 C9 C6 109.470 3.000
DHF H92 C9 C6 109.470 3.000
DHF C9 C6 N5 120.000 3.000
DHF C9 C6 C7 120.000 3.000
DHF N5 C6 C7 120.000 3.000
DHF C6 N5 C4A 120.000 3.000
DHF C6 C7 H71 109.470 3.000
DHF C6 C7 H72 109.470 3.000
DHF C6 C7 N8 109.500 3.000
DHF H71 C7 H72 107.900 3.000
DHF H71 C7 N8 109.500 3.000
DHF H72 C7 N8 109.500 3.000
DHF C7 N8 HN8 120.000 3.000
DHF C7 N8 C8A 120.000 3.000
DHF HN8 N8 C8A 120.000 3.000
DHF N8 C8A N1 120.000 3.000
DHF N8 C8A C4A 120.000 3.000
DHF N1 C8A C4A 120.000 3.000
DHF C8A N1 HN1 120.000 3.000
DHF C8A N1 C2 120.000 3.000
DHF HN1 N1 C2 120.000 3.000
DHF C8A C4A C4 120.000 3.000
DHF C8A C4A N5 120.000 3.000
DHF C4 C4A N5 120.000 3.000
DHF C4A C4 O4 120.000 3.000
DHF C4A C4 N3 120.000 3.000
DHF O4 C4 N3 120.000 3.000
DHF C4 N3 C2 120.000 3.000
DHF N3 C2 NA2 120.000 3.000
DHF N3 C2 N1 120.000 3.000
DHF NA2 C2 N1 120.000 3.000
DHF C2 NA2 HN22 120.000 3.000
DHF C2 NA2 HN21 120.000 3.000
DHF 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
DHF var_1 O2 CT CA N -30.017 20.000 3
DHF var_2 CT CA CB CG 179.990 20.000 3
DHF var_3 CA CB CG CD 179.963 20.000 3
DHF var_4 CB CG CD OE1 0.053 20.000 3
DHF var_5 CT CA N C -89.957 20.000 3
DHF CONST_1 CA N C C11 180.000 0.000 0
DHF var_6 N C C11 C16 -0.018 20.000 1
DHF CONST_2 C C11 C12 C13 180.000 0.000 0
DHF CONST_3 C C11 C16 C15 180.000 0.000 0
DHF CONST_4 C11 C16 C15 C14 0.000 0.000 0
DHF CONST_5 C16 C15 C14 N10 180.000 0.000 0
DHF CONST_6 C15 C14 C13 C12 0.000 0.000 0
DHF CONST_7 C14 C13 C12 C11 0.000 0.000 0
DHF var_7 C15 C14 N10 C9 -0.291 20.000 1
DHF var_8 C14 N10 C9 C6 179.985 20.000 3
DHF var_9 N10 C9 C6 C7 179.955 20.000 2
DHF CONST_8 C9 C6 N5 C4A 180.000 0.000 0
DHF CONST_9 C9 C6 C7 N8 150.000 0.000 0
DHF CONST_10 C6 C7 N8 C8A 30.000 0.000 0
DHF CONST_11 C7 N8 C8A C4A -30.000 0.000 0
DHF CONST_12 N8 C8A N1 C2 180.000 0.000 0
DHF CONST_13 C8A N1 C2 N3 0.000 0.000 0
DHF CONST_14 N8 C8A C4A C4 180.000 0.000 0
DHF CONST_15 C8A C4A N5 C6 0.000 0.000 0
DHF CONST_16 C8A C4A C4 N3 0.000 0.000 0
DHF CONST_17 C4A C4 N3 C2 0.000 0.000 0
DHF CONST_18 C4 N3 C2 NA2 180.000 0.000 0
DHF CONST_19 N3 C2 NA2 HN21 -0.067 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
DHF chir_01 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
DHF plan-1 N1 0.020
DHF plan-1 C2 0.020
DHF plan-1 C8A 0.020
DHF plan-1 HN1 0.020
DHF plan-1 N3 0.020
DHF plan-1 C4 0.020
DHF plan-1 NA2 0.020
DHF plan-1 O4 0.020
DHF plan-1 C4A 0.020
DHF plan-1 N5 0.020
DHF plan-1 C6 0.020
DHF plan-1 C7 0.020
DHF plan-1 N8 0.020
DHF plan-1 C9 0.020
DHF plan-1 HN8 0.020
DHF plan-1 HN22 0.020
DHF plan-1 HN21 0.020
DHF plan-2 NA2 0.020
DHF plan-2 C2 0.020
DHF plan-2 HN21 0.020
DHF plan-2 HN22 0.020
DHF plan-3 N10 0.020
DHF plan-3 C9 0.020
DHF plan-3 C14 0.020
DHF plan-3 HN0 0.020
DHF plan-4 C11 0.020
DHF plan-4 C12 0.020
DHF plan-4 C16 0.020
DHF plan-4 C 0.020
DHF plan-4 C13 0.020
DHF plan-4 C14 0.020
DHF plan-4 C15 0.020
DHF plan-4 H12 0.020
DHF plan-4 H13 0.020
DHF plan-4 N10 0.020
DHF plan-4 H15 0.020
DHF plan-4 H16 0.020
DHF plan-4 HN0 0.020
DHF plan-5 C 0.020
DHF plan-5 C11 0.020
DHF plan-5 O 0.020
DHF plan-5 N 0.020
DHF plan-5 HN 0.020
DHF plan-6 N 0.020
DHF plan-6 C 0.020
DHF plan-6 CA 0.020
DHF plan-6 HN 0.020
DHF plan-7 CD 0.020
DHF plan-7 CG 0.020
DHF plan-7 OE1 0.020
DHF plan-7 OE2 0.020
DHF plan-8 CT 0.020
DHF plan-8 CA 0.020
DHF plan-8 O1 0.020
DHF plan-8 O2 0.020
# ------------------------------------------------------
|
