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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
MHF MHF '5,10-METHENYL-6,7,8-TRIHYDROFOLIC AC' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHF
#
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
MHF O2 O OC -0.500 0.000 0.000 0.000
MHF CT C C 0.000 0.203 -0.874 -0.871
MHF O1 O OC -0.500 1.305 -1.464 -0.920
MHF CA C CH1 0.000 -0.879 -1.217 -1.862
MHF HA H H 0.000 -0.781 -2.270 -2.161
MHF CB C CH2 0.000 -0.743 -0.322 -3.094
MHF HB1 H H 0.000 0.235 -0.480 -3.553
MHF HB2 H H 0.000 -0.840 0.724 -2.796
MHF CG C CH2 0.000 -1.842 -0.671 -4.101
MHF HG1 H H 0.000 -2.820 -0.514 -3.641
MHF HG2 H H 0.000 -1.745 -1.718 -4.397
MHF CD C C 0.000 -1.709 0.210 -5.315
MHF OE2 O OC -0.500 -2.513 0.091 -6.266
MHF OE1 O OC -0.500 -0.795 1.063 -5.373
MHF N N NH1 0.000 -2.191 -1.004 -1.246
MHF HN H H 0.000 -2.644 -0.105 -1.319
MHF C C C 0.000 -2.794 -2.010 -0.580
MHF O O O 0.000 -2.248 -3.093 -0.492
MHF C12 C CR6 0.000 -4.115 -1.795 0.040
MHF C17 C CR16 0.000 -4.742 -0.550 -0.060
MHF H17 H H 0.000 -4.258 0.260 -0.591
MHF C16 C CR16 0.000 -5.976 -0.355 0.516
MHF H16 H H 0.000 -6.466 0.607 0.432
MHF C15 C CR6 0.000 -6.595 -1.393 1.206
MHF C14 C CR16 0.000 -5.973 -2.634 1.309
MHF H14 H H 0.000 -6.459 -3.441 1.844
MHF C13 C CR16 0.000 -4.741 -2.837 0.731
MHF H13 H H 0.000 -4.258 -3.802 0.810
MHF N10 N NT 0.000 -7.839 -1.191 1.793
MHF C11 C CH2 0.000 -7.695 -0.029 2.716
MHF H112 H H 0.000 -6.994 0.714 2.331
MHF H111 H H 0.000 -7.384 -0.338 3.716
MHF N5 N N 0.000 -9.049 0.555 2.779
MHF C9 C CH2 0.000 -8.735 -0.669 0.724
MHF H91 H H 0.000 -9.334 -1.463 0.272
MHF H92 H H 0.000 -8.177 -0.148 -0.056
MHF C6 C CH1 0.000 -9.659 0.324 1.447
MHF H6 H H 0.000 -9.747 1.263 0.884
MHF C7 C CH2 0.000 -11.038 -0.290 1.714
MHF H71 H H 0.000 -10.929 -1.280 2.161
MHF H72 H H 0.000 -11.600 -0.374 0.781
MHF N8 N NH1 0.000 -11.759 0.594 2.644
MHF H8 H H 0.000 -12.730 0.810 2.471
MHF C8A C CR6 0.000 -11.133 1.133 3.748
MHF N1 N NR16 0.000 -11.856 1.670 4.779
MHF HN1 H H 0.000 -12.896 1.661 4.744
MHF C4A C CR6 0.000 -9.762 1.139 3.835
MHF C4 C CR6 0.000 -9.142 1.710 4.956
MHF O4 O O 0.000 -7.922 1.730 5.044
MHF N3 N NRD6 0.000 -9.903 2.233 5.933
MHF C2 C CR6 0.000 -11.217 2.217 5.848
MHF NA2 N NH2 0.000 -11.959 2.758 6.867
MHF HN22 H H 0.000 -12.971 2.753 6.820
MHF HN21 H H 0.000 -11.501 3.165 7.673
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
MHF O2 n/a CT START
MHF CT O2 CA .
MHF O1 CT . .
MHF CA CT N .
MHF HA CA . .
MHF CB CA CG .
MHF HB1 CB . .
MHF HB2 CB . .
MHF CG CB CD .
MHF HG1 CG . .
MHF HG2 CG . .
MHF CD CG OE1 .
MHF OE2 CD . .
MHF OE1 CD . .
MHF N CA C .
MHF HN N . .
MHF C N C12 .
MHF O C . .
MHF C12 C C17 .
MHF C17 C12 C16 .
MHF H17 C17 . .
MHF C16 C17 C15 .
MHF H16 C16 . .
MHF C15 C16 N10 .
MHF C14 C15 C13 .
MHF H14 C14 . .
MHF C13 C14 H13 .
MHF H13 C13 . .
MHF N10 C15 C9 .
MHF C11 N10 N5 .
MHF H112 C11 . .
MHF H111 C11 . .
MHF N5 C11 . .
MHF C9 N10 C6 .
MHF H91 C9 . .
MHF H92 C9 . .
MHF C6 C9 C7 .
MHF H6 C6 . .
MHF C7 C6 N8 .
MHF H71 C7 . .
MHF H72 C7 . .
MHF N8 C7 C8A .
MHF H8 N8 . .
MHF C8A N8 C4A .
MHF N1 C8A HN1 .
MHF HN1 N1 . .
MHF C4A C8A C4 .
MHF C4 C4A N3 .
MHF O4 C4 . .
MHF N3 C4 C2 .
MHF C2 N3 NA2 .
MHF NA2 C2 HN21 .
MHF HN22 NA2 . .
MHF HN21 NA2 . END
MHF N1 C2 . ADD
MHF C4A N5 . ADD
MHF N5 C6 . ADD
MHF C12 C13 . 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
MHF N1 C2 single 1.337 0.020
MHF N1 C8A single 1.337 0.020
MHF HN1 N1 single 1.040 0.020
MHF NA2 C2 single 1.355 0.020
MHF C2 N3 double 1.350 0.020
MHF HN21 NA2 single 1.010 0.020
MHF HN22 NA2 single 1.010 0.020
MHF N3 C4 single 1.350 0.020
MHF O4 C4 double 1.250 0.020
MHF C4 C4A single 1.487 0.020
MHF C4A N5 single 1.400 0.020
MHF C4A C8A double 1.487 0.020
MHF N5 C6 single 1.455 0.020
MHF N5 C11 single 1.455 0.020
MHF C7 C6 single 1.524 0.020
MHF C6 C9 single 1.524 0.020
MHF H6 C6 single 1.099 0.020
MHF N8 C7 single 1.450 0.020
MHF H71 C7 single 1.092 0.020
MHF H72 C7 single 1.092 0.020
MHF C8A N8 single 1.350 0.020
MHF H8 N8 single 1.010 0.020
MHF C9 N10 single 1.469 0.020
MHF H91 C9 single 1.092 0.020
MHF H92 C9 single 1.092 0.020
MHF C11 N10 single 1.469 0.020
MHF N10 C15 single 1.405 0.020
MHF H111 C11 single 1.092 0.020
MHF H112 C11 single 1.092 0.020
MHF C12 C13 double 1.390 0.020
MHF C17 C12 single 1.390 0.020
MHF C12 C single 1.500 0.020
MHF C13 C14 single 1.390 0.020
MHF H13 C13 single 1.083 0.020
MHF C14 C15 double 1.390 0.020
MHF H14 C14 single 1.083 0.020
MHF C15 C16 single 1.390 0.020
MHF C16 C17 double 1.390 0.020
MHF H16 C16 single 1.083 0.020
MHF H17 C17 single 1.083 0.020
MHF O C double 1.220 0.020
MHF C N single 1.330 0.020
MHF N CA single 1.450 0.020
MHF HN N single 1.010 0.020
MHF CB CA single 1.524 0.020
MHF CA CT single 1.500 0.020
MHF HA CA single 1.099 0.020
MHF CG CB single 1.524 0.020
MHF HB1 CB single 1.092 0.020
MHF HB2 CB single 1.092 0.020
MHF CD CG single 1.510 0.020
MHF HG1 CG single 1.092 0.020
MHF HG2 CG single 1.092 0.020
MHF OE1 CD deloc 1.250 0.020
MHF OE2 CD deloc 1.250 0.020
MHF O1 CT deloc 1.250 0.020
MHF 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
MHF O2 CT O1 123.000 3.000
MHF O2 CT CA 118.500 3.000
MHF O1 CT CA 118.500 3.000
MHF CT CA HA 108.810 3.000
MHF CT CA CB 109.470 3.000
MHF CT CA N 111.600 3.000
MHF HA CA CB 108.340 3.000
MHF HA CA N 108.550 3.000
MHF CB CA N 110.000 3.000
MHF CA CB HB1 109.470 3.000
MHF CA CB HB2 109.470 3.000
MHF CA CB CG 111.000 3.000
MHF HB1 CB HB2 107.900 3.000
MHF HB1 CB CG 109.470 3.000
MHF HB2 CB CG 109.470 3.000
MHF CB CG HG1 109.470 3.000
MHF CB CG HG2 109.470 3.000
MHF CB CG CD 109.470 3.000
MHF HG1 CG HG2 107.900 3.000
MHF HG1 CG CD 109.470 3.000
MHF HG2 CG CD 109.470 3.000
MHF CG CD OE2 118.500 3.000
MHF CG CD OE1 118.500 3.000
MHF OE2 CD OE1 123.000 3.000
MHF CA N HN 118.500 3.000
MHF CA N C 121.500 3.000
MHF HN N C 120.000 3.000
MHF N C O 123.000 3.000
MHF N C C12 120.000 3.000
MHF O C C12 120.500 3.000
MHF C C12 C17 120.000 3.000
MHF C C12 C13 120.000 3.000
MHF C17 C12 C13 120.000 3.000
MHF C12 C17 H17 120.000 3.000
MHF C12 C17 C16 120.000 3.000
MHF H17 C17 C16 120.000 3.000
MHF C17 C16 H16 120.000 3.000
MHF C17 C16 C15 120.000 3.000
MHF H16 C16 C15 120.000 3.000
MHF C16 C15 C14 120.000 3.000
MHF C16 C15 N10 120.000 3.000
MHF C14 C15 N10 120.000 3.000
MHF C15 C14 H14 120.000 3.000
MHF C15 C14 C13 120.000 3.000
MHF H14 C14 C13 120.000 3.000
MHF C14 C13 H13 120.000 3.000
MHF C14 C13 C12 120.000 3.000
MHF H13 C13 C12 120.000 3.000
MHF C15 N10 C11 109.500 3.000
MHF C15 N10 C9 109.500 3.000
MHF C11 N10 C9 109.470 3.000
MHF N10 C11 H112 109.470 3.000
MHF N10 C11 H111 109.470 3.000
MHF N10 C11 N5 109.500 3.000
MHF H112 C11 H111 107.900 3.000
MHF H112 C11 N5 109.470 3.000
MHF H111 C11 N5 109.470 3.000
MHF C11 N5 C4A 120.000 3.000
MHF C11 N5 C6 112.000 3.000
MHF C4A N5 C6 120.000 3.000
MHF N10 C9 H91 109.470 3.000
MHF N10 C9 H92 109.470 3.000
MHF N10 C9 C6 109.500 3.000
MHF H91 C9 H92 107.900 3.000
MHF H91 C9 C6 109.470 3.000
MHF H92 C9 C6 109.470 3.000
MHF C9 C6 H6 108.340 3.000
MHF C9 C6 C7 109.470 3.000
MHF C9 C6 N5 105.000 3.000
MHF H6 C6 C7 108.340 3.000
MHF H6 C6 N5 109.470 3.000
MHF C7 C6 N5 105.000 3.000
MHF C6 C7 H71 109.470 3.000
MHF C6 C7 H72 109.470 3.000
MHF C6 C7 N8 110.000 3.000
MHF H71 C7 H72 107.900 3.000
MHF H71 C7 N8 109.470 3.000
MHF H72 C7 N8 109.470 3.000
MHF C7 N8 H8 118.500 3.000
MHF C7 N8 C8A 120.000 3.000
MHF H8 N8 C8A 120.000 3.000
MHF N8 C8A N1 120.000 3.000
MHF N8 C8A C4A 120.000 3.000
MHF N1 C8A C4A 120.000 3.000
MHF C8A N1 HN1 120.000 3.000
MHF C8A N1 C2 120.000 3.000
MHF HN1 N1 C2 120.000 3.000
MHF C8A C4A C4 120.000 3.000
MHF C8A C4A N5 120.000 3.000
MHF C4 C4A N5 120.000 3.000
MHF C4A C4 O4 120.000 3.000
MHF C4A C4 N3 120.000 3.000
MHF O4 C4 N3 120.000 3.000
MHF C4 N3 C2 120.000 3.000
MHF N3 C2 NA2 120.000 3.000
MHF N3 C2 N1 120.000 3.000
MHF NA2 C2 N1 120.000 3.000
MHF C2 NA2 HN22 120.000 3.000
MHF C2 NA2 HN21 120.000 3.000
MHF 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
MHF var_1 O2 CT CA N -30.030 20.000 3
MHF var_2 CT CA CB CG 179.973 20.000 3
MHF var_3 CA CB CG CD 179.999 20.000 3
MHF var_4 CB CG CD OE1 -0.008 20.000 3
MHF var_5 CT CA N C -89.968 20.000 3
MHF CONST_1 CA N C C12 180.000 0.000 0
MHF var_6 N C C12 C17 -0.038 20.000 1
MHF CONST_2 C C12 C13 C14 180.000 0.000 0
MHF CONST_3 C C12 C17 C16 180.000 0.000 0
MHF CONST_4 C12 C17 C16 C15 0.000 0.000 0
MHF CONST_5 C17 C16 C15 N10 180.000 0.000 0
MHF CONST_6 C16 C15 C14 C13 0.000 0.000 0
MHF CONST_7 C15 C14 C13 C12 0.000 0.000 0
MHF var_7 C16 C15 N10 C9 53.589 20.000 1
MHF var_8 C15 N10 C11 N5 150.000 20.000 1
MHF var_9 N10 C11 N5 C4A 150.000 20.000 1
MHF var_10 C11 N5 C6 C9 0.000 20.000 3
MHF var_11 C15 N10 C9 C6 -150.000 20.000 1
MHF var_12 N10 C9 C6 C7 -90.000 20.000 3
MHF var_13 C9 C6 C7 N8 180.000 20.000 3
MHF var_14 C6 C7 N8 C8A -30.000 20.000 3
MHF var_15 C7 N8 C8A C4A 30.000 20.000 1
MHF CONST_8 N8 C8A N1 C2 180.000 0.000 0
MHF CONST_9 C8A N1 C2 N3 0.000 0.000 0
MHF CONST_10 N8 C8A C4A C4 180.000 0.000 0
MHF var_16 C8A C4A N5 C11 -150.000 20.000 1
MHF CONST_11 C8A C4A C4 N3 0.000 0.000 0
MHF CONST_12 C4A C4 N3 C2 0.000 0.000 0
MHF CONST_13 C4 N3 C2 NA2 180.000 0.000 0
MHF CONST_14 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
MHF chir_01 C6 N5 C7 C9 positiv
MHF chir_02 N10 C9 C11 C15 positiv
MHF chir_03 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
MHF plan-1 N1 0.020
MHF plan-1 C2 0.020
MHF plan-1 C8A 0.020
MHF plan-1 HN1 0.020
MHF plan-1 N3 0.020
MHF plan-1 C4 0.020
MHF plan-1 C4A 0.020
MHF plan-1 NA2 0.020
MHF plan-1 O4 0.020
MHF plan-1 N5 0.020
MHF plan-1 N8 0.020
MHF plan-1 HN22 0.020
MHF plan-1 HN21 0.020
MHF plan-1 H8 0.020
MHF plan-2 NA2 0.020
MHF plan-2 C2 0.020
MHF plan-2 HN21 0.020
MHF plan-2 HN22 0.020
MHF plan-3 N5 0.020
MHF plan-3 C4A 0.020
MHF plan-3 C6 0.020
MHF plan-3 C11 0.020
MHF plan-4 N8 0.020
MHF plan-4 C7 0.020
MHF plan-4 C8A 0.020
MHF plan-4 H8 0.020
MHF plan-5 C12 0.020
MHF plan-5 C13 0.020
MHF plan-5 C17 0.020
MHF plan-5 C 0.020
MHF plan-5 C14 0.020
MHF plan-5 C15 0.020
MHF plan-5 C16 0.020
MHF plan-5 H13 0.020
MHF plan-5 H14 0.020
MHF plan-5 N10 0.020
MHF plan-5 H16 0.020
MHF plan-5 H17 0.020
MHF plan-6 C 0.020
MHF plan-6 C12 0.020
MHF plan-6 O 0.020
MHF plan-6 N 0.020
MHF plan-6 HN 0.020
MHF plan-7 N 0.020
MHF plan-7 C 0.020
MHF plan-7 CA 0.020
MHF plan-7 HN 0.020
MHF plan-8 CD 0.020
MHF plan-8 CG 0.020
MHF plan-8 OE1 0.020
MHF plan-8 OE2 0.020
MHF plan-9 CT 0.020
MHF plan-9 CA 0.020
MHF plan-9 O1 0.020
MHF plan-9 O2 0.020
# ------------------------------------------------------
|
