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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
DDF DDF '5,10-DIDEAZATETRAHYDROFOLIC ACID ' non-polymer 55 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDF
#
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
DDF O2 O OC -0.500 0.000 0.000 0.000
DDF CT C C 0.000 0.230 -0.919 -0.817
DDF O1 O OC -0.500 1.270 -1.606 -0.709
DDF CA C CH1 0.000 -0.744 -1.196 -1.932
DDF HA H H 0.000 -0.709 -2.263 -2.193
DDF CB C CH2 0.000 -0.370 -0.360 -3.158
DDF HB1 H H 0.000 0.639 -0.622 -3.481
DDF HB2 H H 0.000 -0.405 0.700 -2.899
DDF CG C CH2 0.000 -1.359 -0.642 -4.290
DDF HG1 H H 0.000 -2.368 -0.381 -3.964
DDF HG2 H H 0.000 -1.323 -1.703 -4.547
DDF CD C C 0.000 -0.990 0.181 -5.496
DDF OE2 O OC -0.500 -1.674 0.102 -6.540
DDF OE1 O OC -0.500 0.000 0.945 -5.453
DDF N N NH1 0.000 -2.098 -0.844 -1.497
DDF HN H H 0.000 -2.451 0.089 -1.650
DDF C C C 0.000 -2.873 -1.767 -0.893
DDF O O O 0.000 -2.449 -2.892 -0.711
DDF C11 C CR6 0.000 -4.239 -1.413 -0.454
DDF C16 C CR16 0.000 -4.729 -0.124 -0.660
DDF H16 H H 0.000 -4.108 0.622 -1.140
DDF C15 C CR16 0.000 -6.007 0.199 -0.252
DDF H15 H H 0.000 -6.391 1.197 -0.420
DDF C14 C CR6 0.000 -6.797 -0.748 0.371
DDF C13 C CR16 0.000 -6.317 -2.029 0.580
DDF H13 H H 0.000 -6.942 -2.767 1.066
DDF C12 C CR16 0.000 -5.044 -2.366 0.171
DDF H12 H H 0.000 -4.669 -3.369 0.335
DDF C10 C CH2 0.000 -8.189 -0.387 0.819
DDF H101 H H 0.000 -8.826 -1.273 0.776
DDF H102 H H 0.000 -8.594 0.384 0.160
DDF C9 C CH2 0.000 -8.143 0.140 2.254
DDF H91 H H 0.000 -7.505 1.026 2.295
DDF H92 H H 0.000 -7.735 -0.631 2.911
DDF C6 C CH1 0.000 -9.556 0.506 2.710
DDF H6 H H 0.000 -9.964 1.288 2.054
DDF C5 C CH2 0.000 -9.519 1.015 4.151
DDF H52 H H 0.000 -9.024 1.988 4.172
DDF H51 H H 0.000 -8.955 0.308 4.763
DDF C7 C CH2 0.000 -10.455 -0.736 2.651
DDF H71 H H 0.000 -10.087 -1.503 3.336
DDF H72 H H 0.000 -10.479 -1.138 1.636
DDF N8 N NH1 0.000 -11.809 -0.329 3.051
DDF HN8 H H 0.000 -12.613 -0.644 2.528
DDF C8A C CR6 0.000 -11.968 0.487 4.147
DDF N1 N NR16 0.000 -13.215 0.634 4.702
DDF HN1 H H 0.000 -14.025 0.124 4.297
DDF C4A C CR6 0.000 -10.915 1.149 4.697
DDF C4 C CR6 0.000 -11.144 1.980 5.814
DDF O4 O O 0.000 -10.217 2.592 6.325
DDF N3 N NRD6 0.000 -12.384 2.096 6.316
DDF C2 C CR6 0.000 -13.394 1.445 5.780
DDF NA2 N NH2 0.000 -14.645 1.584 6.318
DDF HN22 H H 0.000 -15.432 1.089 5.915
DDF HN21 H H 0.000 -14.792 2.182 7.122
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
DDF O2 n/a CT START
DDF CT O2 CA .
DDF O1 CT . .
DDF CA CT N .
DDF HA CA . .
DDF CB CA CG .
DDF HB1 CB . .
DDF HB2 CB . .
DDF CG CB CD .
DDF HG1 CG . .
DDF HG2 CG . .
DDF CD CG OE1 .
DDF OE2 CD . .
DDF OE1 CD . .
DDF N CA C .
DDF HN N . .
DDF C N C11 .
DDF O C . .
DDF C11 C C16 .
DDF C16 C11 C15 .
DDF H16 C16 . .
DDF C15 C16 C14 .
DDF H15 C15 . .
DDF C14 C15 C10 .
DDF C13 C14 C12 .
DDF H13 C13 . .
DDF C12 C13 H12 .
DDF H12 C12 . .
DDF C10 C14 C9 .
DDF H101 C10 . .
DDF H102 C10 . .
DDF C9 C10 C6 .
DDF H91 C9 . .
DDF H92 C9 . .
DDF C6 C9 C7 .
DDF H6 C6 . .
DDF C5 C6 H51 .
DDF H52 C5 . .
DDF H51 C5 . .
DDF C7 C6 N8 .
DDF H71 C7 . .
DDF H72 C7 . .
DDF N8 C7 C8A .
DDF HN8 N8 . .
DDF C8A N8 C4A .
DDF N1 C8A HN1 .
DDF HN1 N1 . .
DDF C4A C8A C4 .
DDF C4 C4A N3 .
DDF O4 C4 . .
DDF N3 C4 C2 .
DDF C2 N3 NA2 .
DDF NA2 C2 HN21 .
DDF HN22 NA2 . .
DDF HN21 NA2 . END
DDF N1 C2 . ADD
DDF C4A C5 . ADD
DDF 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
DDF N1 C2 single 1.337 0.020
DDF N1 C8A single 1.337 0.020
DDF HN1 N1 single 1.040 0.020
DDF NA2 C2 single 1.355 0.020
DDF C2 N3 double 1.350 0.020
DDF HN21 NA2 single 1.010 0.020
DDF HN22 NA2 single 1.010 0.020
DDF N3 C4 single 1.350 0.020
DDF O4 C4 double 1.250 0.020
DDF C4 C4A single 1.487 0.020
DDF C4A C5 single 1.511 0.020
DDF C4A C8A double 1.487 0.020
DDF C5 C6 single 1.524 0.020
DDF H51 C5 single 1.092 0.020
DDF H52 C5 single 1.092 0.020
DDF C7 C6 single 1.524 0.020
DDF C6 C9 single 1.524 0.020
DDF H6 C6 single 1.099 0.020
DDF N8 C7 single 1.450 0.020
DDF H71 C7 single 1.092 0.020
DDF H72 C7 single 1.092 0.020
DDF C8A N8 single 1.350 0.020
DDF HN8 N8 single 1.010 0.020
DDF C9 C10 single 1.524 0.020
DDF H91 C9 single 1.092 0.020
DDF H92 C9 single 1.092 0.020
DDF C10 C14 single 1.511 0.020
DDF H101 C10 single 1.092 0.020
DDF H102 C10 single 1.092 0.020
DDF C11 C12 double 1.390 0.020
DDF C16 C11 single 1.390 0.020
DDF C11 C single 1.500 0.020
DDF C12 C13 single 1.390 0.020
DDF H12 C12 single 1.083 0.020
DDF C13 C14 double 1.390 0.020
DDF H13 C13 single 1.083 0.020
DDF C14 C15 single 1.390 0.020
DDF C15 C16 double 1.390 0.020
DDF H15 C15 single 1.083 0.020
DDF H16 C16 single 1.083 0.020
DDF O C double 1.220 0.020
DDF C N single 1.330 0.020
DDF N CA single 1.450 0.020
DDF HN N single 1.010 0.020
DDF CB CA single 1.524 0.020
DDF CA CT single 1.500 0.020
DDF HA CA single 1.099 0.020
DDF CG CB single 1.524 0.020
DDF HB1 CB single 1.092 0.020
DDF HB2 CB single 1.092 0.020
DDF CD CG single 1.510 0.020
DDF HG1 CG single 1.092 0.020
DDF HG2 CG single 1.092 0.020
DDF OE1 CD deloc 1.250 0.020
DDF OE2 CD deloc 1.250 0.020
DDF O1 CT deloc 1.250 0.020
DDF 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
DDF O2 CT O1 123.000 3.000
DDF O2 CT CA 118.500 3.000
DDF O1 CT CA 118.500 3.000
DDF CT CA HA 108.810 3.000
DDF CT CA CB 109.470 3.000
DDF CT CA N 111.600 3.000
DDF HA CA CB 108.340 3.000
DDF HA CA N 108.550 3.000
DDF CB CA N 110.000 3.000
DDF CA CB HB1 109.470 3.000
DDF CA CB HB2 109.470 3.000
DDF CA CB CG 111.000 3.000
DDF HB1 CB HB2 107.900 3.000
DDF HB1 CB CG 109.470 3.000
DDF HB2 CB CG 109.470 3.000
DDF CB CG HG1 109.470 3.000
DDF CB CG HG2 109.470 3.000
DDF CB CG CD 109.470 3.000
DDF HG1 CG HG2 107.900 3.000
DDF HG1 CG CD 109.470 3.000
DDF HG2 CG CD 109.470 3.000
DDF CG CD OE2 118.500 3.000
DDF CG CD OE1 118.500 3.000
DDF OE2 CD OE1 123.000 3.000
DDF CA N HN 118.500 3.000
DDF CA N C 121.500 3.000
DDF HN N C 120.000 3.000
DDF N C O 123.000 3.000
DDF N C C11 120.000 3.000
DDF O C C11 120.500 3.000
DDF C C11 C16 120.000 3.000
DDF C C11 C12 120.000 3.000
DDF C16 C11 C12 120.000 3.000
DDF C11 C16 H16 120.000 3.000
DDF C11 C16 C15 120.000 3.000
DDF H16 C16 C15 120.000 3.000
DDF C16 C15 H15 120.000 3.000
DDF C16 C15 C14 120.000 3.000
DDF H15 C15 C14 120.000 3.000
DDF C15 C14 C13 120.000 3.000
DDF C15 C14 C10 120.000 3.000
DDF C13 C14 C10 120.000 3.000
DDF C14 C13 H13 120.000 3.000
DDF C14 C13 C12 120.000 3.000
DDF H13 C13 C12 120.000 3.000
DDF C13 C12 H12 120.000 3.000
DDF C13 C12 C11 120.000 3.000
DDF H12 C12 C11 120.000 3.000
DDF C14 C10 H101 109.470 3.000
DDF C14 C10 H102 109.470 3.000
DDF C14 C10 C9 109.470 3.000
DDF H101 C10 H102 107.900 3.000
DDF H101 C10 C9 109.470 3.000
DDF H102 C10 C9 109.470 3.000
DDF C10 C9 H91 109.470 3.000
DDF C10 C9 H92 109.470 3.000
DDF C10 C9 C6 111.000 3.000
DDF H91 C9 H92 107.900 3.000
DDF H91 C9 C6 109.470 3.000
DDF H92 C9 C6 109.470 3.000
DDF C9 C6 H6 108.340 3.000
DDF C9 C6 C5 109.470 3.000
DDF C9 C6 C7 109.470 3.000
DDF H6 C6 C5 108.340 3.000
DDF H6 C6 C7 108.340 3.000
DDF C5 C6 C7 109.470 3.000
DDF C6 C5 H52 109.470 3.000
DDF C6 C5 H51 109.470 3.000
DDF C6 C5 C4A 109.470 3.000
DDF H52 C5 H51 107.900 3.000
DDF H52 C5 C4A 109.470 3.000
DDF H51 C5 C4A 109.470 3.000
DDF C6 C7 H71 109.470 3.000
DDF C6 C7 H72 109.470 3.000
DDF C6 C7 N8 110.000 3.000
DDF H71 C7 H72 107.900 3.000
DDF H71 C7 N8 109.470 3.000
DDF H72 C7 N8 109.470 3.000
DDF C7 N8 HN8 118.500 3.000
DDF C7 N8 C8A 120.000 3.000
DDF HN8 N8 C8A 120.000 3.000
DDF N8 C8A N1 120.000 3.000
DDF N8 C8A C4A 120.000 3.000
DDF N1 C8A C4A 120.000 3.000
DDF C8A N1 HN1 120.000 3.000
DDF C8A N1 C2 120.000 3.000
DDF HN1 N1 C2 120.000 3.000
DDF C8A C4A C4 120.000 3.000
DDF C8A C4A C5 120.000 3.000
DDF C4 C4A C5 120.000 3.000
DDF C4A C4 O4 120.000 3.000
DDF C4A C4 N3 120.000 3.000
DDF O4 C4 N3 120.000 3.000
DDF C4 N3 C2 120.000 3.000
DDF N3 C2 NA2 120.000 3.000
DDF N3 C2 N1 120.000 3.000
DDF NA2 C2 N1 120.000 3.000
DDF C2 NA2 HN22 120.000 3.000
DDF C2 NA2 HN21 120.000 3.000
DDF 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
DDF var_1 O2 CT CA N -30.001 20.000 3
DDF var_2 CT CA CB CG 179.964 20.000 3
DDF var_3 CA CB CG CD 179.985 20.000 3
DDF var_4 CB CG CD OE1 0.018 20.000 3
DDF var_5 CT CA N C -89.932 20.000 3
DDF CONST_1 CA N C C11 180.000 0.000 0
DDF var_6 N C C11 C16 -0.134 20.000 1
DDF CONST_2 C C11 C12 C13 180.000 0.000 0
DDF CONST_3 C C11 C16 C15 180.000 0.000 0
DDF CONST_4 C11 C16 C15 C14 0.000 0.000 0
DDF CONST_5 C16 C15 C14 C10 180.000 0.000 0
DDF CONST_6 C15 C14 C13 C12 0.000 0.000 0
DDF CONST_7 C14 C13 C12 C11 0.000 0.000 0
DDF var_7 C15 C14 C10 C9 -90.207 20.000 2
DDF var_8 C14 C10 C9 C6 -179.945 20.000 3
DDF var_9 C10 C9 C6 C7 59.887 20.000 3
DDF var_10 C9 C6 C5 C4A 180.000 20.000 3
DDF var_11 C9 C6 C7 N8 180.000 20.000 3
DDF var_12 C6 C7 N8 C8A -30.000 20.000 3
DDF var_13 C7 N8 C8A C4A 0.000 20.000 1
DDF CONST_8 N8 C8A N1 C2 180.000 0.000 0
DDF CONST_9 C8A N1 C2 N3 0.000 0.000 0
DDF CONST_10 N8 C8A C4A C4 180.000 0.000 0
DDF var_14 C8A C4A C5 C6 30.000 20.000 2
DDF CONST_11 C8A C4A C4 N3 0.000 0.000 0
DDF CONST_12 C4A C4 N3 C2 0.000 0.000 0
DDF CONST_13 C4 N3 C2 NA2 180.000 0.000 0
DDF CONST_14 N3 C2 NA2 HN21 -0.001 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
DDF chir_01 C6 C5 C7 C9 positiv
DDF 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
DDF plan-1 N1 0.020
DDF plan-1 C2 0.020
DDF plan-1 C8A 0.020
DDF plan-1 HN1 0.020
DDF plan-1 N3 0.020
DDF plan-1 C4 0.020
DDF plan-1 C4A 0.020
DDF plan-1 NA2 0.020
DDF plan-1 O4 0.020
DDF plan-1 C5 0.020
DDF plan-1 N8 0.020
DDF plan-1 HN22 0.020
DDF plan-1 HN21 0.020
DDF plan-1 HN8 0.020
DDF plan-2 NA2 0.020
DDF plan-2 C2 0.020
DDF plan-2 HN21 0.020
DDF plan-2 HN22 0.020
DDF plan-3 N8 0.020
DDF plan-3 C7 0.020
DDF plan-3 C8A 0.020
DDF plan-3 HN8 0.020
DDF plan-4 C11 0.020
DDF plan-4 C12 0.020
DDF plan-4 C16 0.020
DDF plan-4 C 0.020
DDF plan-4 C13 0.020
DDF plan-4 C14 0.020
DDF plan-4 C15 0.020
DDF plan-4 H12 0.020
DDF plan-4 H13 0.020
DDF plan-4 C10 0.020
DDF plan-4 H15 0.020
DDF plan-4 H16 0.020
DDF plan-5 C 0.020
DDF plan-5 C11 0.020
DDF plan-5 O 0.020
DDF plan-5 N 0.020
DDF plan-5 HN 0.020
DDF plan-6 N 0.020
DDF plan-6 C 0.020
DDF plan-6 CA 0.020
DDF plan-6 HN 0.020
DDF plan-7 CD 0.020
DDF plan-7 CG 0.020
DDF plan-7 OE1 0.020
DDF plan-7 OE2 0.020
DDF plan-8 CT 0.020
DDF plan-8 CA 0.020
DDF plan-8 O1 0.020
DDF plan-8 O2 0.020
# ------------------------------------------------------
|
