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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
THG THG '(6S)-5,6,7,8-TETRAHYDROFOLATE ' non-polymer 53 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THG
#
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
THG O4 O O 0.000 0.000 0.000 0.000
THG C4 C CR6 0.000 -0.320 -0.967 -0.673
THG N3 N NR16 0.000 0.131 -1.106 -1.938
THG HN3 H H 0.000 0.760 -0.385 -2.347
THG C4A C CR6 0.000 -1.157 -1.959 -0.150
THG N5 N NH1 0.000 -1.651 -1.865 1.169
THG HN5 H H 0.000 -1.232 -1.229 1.833
THG C6 C CH1 0.000 -2.788 -2.715 1.555
THG HC6 H H 0.000 -2.870 -2.752 2.650
THG C7 C CH2 0.000 -2.534 -4.127 1.005
THG HC71 H H 0.000 -3.392 -4.769 1.213
THG HC72 H H 0.000 -1.642 -4.553 1.469
THG N8 N NH1 0.000 -2.334 -4.029 -0.447
THG HN8 H H 0.000 -2.798 -4.672 -1.072
THG C8A C CR6 0.000 -1.499 -3.041 -0.947
THG N1 N NRD6 0.000 -1.023 -3.121 -2.194
THG C2 C CR6 0.000 -0.236 -2.187 -2.680
THG N2 N NH2 0.000 0.231 -2.306 -3.965
THG HN22 H H 0.000 0.837 -1.595 -4.358
THG HN21 H H 0.000 -0.028 -3.106 -4.531
THG C9 C CH2 0.000 -4.080 -2.153 0.957
THG HC91 H H 0.000 -4.920 -2.788 1.245
THG HC92 H H 0.000 -3.997 -2.131 -0.132
THG N10 N NH1 0.000 -4.299 -0.794 1.458
THG H10 H H 0.000 -3.638 -0.379 2.099
THG "C4'" C CR6 0.000 -5.417 -0.075 1.052
THG "C5'" C CR16 0.000 -6.324 -0.645 0.163
THG HC5 H H 0.000 -6.156 -1.646 -0.213
THG "C6'" C CR16 0.000 -7.434 0.063 -0.237
THG HC61 H H 0.000 -8.144 -0.384 -0.921
THG "C1'" C CR6 0.000 -7.645 1.358 0.241
THG "C2'" C CR16 0.000 -6.728 1.931 1.129
THG HC2 H H 0.000 -6.888 2.935 1.500
THG "C3'" C CR16 0.000 -5.623 1.216 1.529
THG HC3 H H 0.000 -4.913 1.659 2.217
THG C11 C C 0.000 -8.831 2.122 -0.190
THG O11 O O 0.000 -9.013 3.249 0.227
THG N N NH1 0.000 -9.714 1.568 -1.045
THG HN H H 0.000 -9.564 0.631 -1.390
THG CA C CH1 0.000 -10.892 2.327 -1.473
THG HCA H H 0.000 -10.656 3.400 -1.474
THG C C C 0.000 -12.031 2.064 -0.523
THG OX1 O OC -0.500 -12.896 2.945 -0.322
THG OX2 O OC -0.500 -12.112 0.963 0.066
THG CB C CH2 0.000 -11.293 1.892 -2.883
THG HCB1 H H 0.000 -12.172 2.456 -3.201
THG HCB2 H H 0.000 -11.528 0.825 -2.881
THG CG C CH2 0.000 -10.137 2.159 -3.848
THG HCG1 H H 0.000 -9.259 1.595 -3.528
THG HCG2 H H 0.000 -9.903 3.226 -3.847
THG CD C C 0.000 -10.533 1.732 -5.237
THG OE1 O OC -0.500 -11.666 1.243 -5.442
THG OE2 O OC -0.500 -9.728 1.863 -6.186
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
THG O4 n/a C4 START
THG C4 O4 C4A .
THG N3 C4 HN3 .
THG HN3 N3 . .
THG C4A C4 N5 .
THG N5 C4A C6 .
THG HN5 N5 . .
THG C6 N5 C9 .
THG HC6 C6 . .
THG C7 C6 N8 .
THG HC71 C7 . .
THG HC72 C7 . .
THG N8 C7 C8A .
THG HN8 N8 . .
THG C8A N8 N1 .
THG N1 C8A C2 .
THG C2 N1 N2 .
THG N2 C2 HN21 .
THG HN22 N2 . .
THG HN21 N2 . .
THG C9 C6 N10 .
THG HC91 C9 . .
THG HC92 C9 . .
THG N10 C9 "C4'" .
THG H10 N10 . .
THG "C4'" N10 "C5'" .
THG "C5'" "C4'" "C6'" .
THG HC5 "C5'" . .
THG "C6'" "C5'" "C1'" .
THG HC61 "C6'" . .
THG "C1'" "C6'" C11 .
THG "C2'" "C1'" "C3'" .
THG HC2 "C2'" . .
THG "C3'" "C2'" HC3 .
THG HC3 "C3'" . .
THG C11 "C1'" N .
THG O11 C11 . .
THG N C11 CA .
THG HN N . .
THG CA N CB .
THG HCA CA . .
THG C CA OX2 .
THG OX1 C . .
THG OX2 C . .
THG CB CA CG .
THG HCB1 CB . .
THG HCB2 CB . .
THG CG CB CD .
THG HCG1 CG . .
THG HCG2 CG . .
THG CD CG OE2 .
THG OE1 CD . .
THG OE2 CD . END
THG N3 C2 . ADD
THG C8A C4A . ADD
THG "C4'" "C3'" . 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
THG N3 C2 single 1.337 0.020
THG N3 C4 single 1.337 0.020
THG HN3 N3 single 1.040 0.020
THG C2 N1 double 1.350 0.020
THG N2 C2 single 1.355 0.020
THG N1 C8A single 1.350 0.020
THG C8A C4A double 1.487 0.020
THG C8A N8 single 1.350 0.020
THG C4A C4 single 1.487 0.020
THG N5 C4A single 1.350 0.020
THG C4 O4 double 1.250 0.020
THG N8 C7 single 1.450 0.020
THG HN8 N8 single 1.010 0.020
THG C7 C6 single 1.524 0.020
THG HC71 C7 single 1.092 0.020
THG HC72 C7 single 1.092 0.020
THG C6 N5 single 1.450 0.020
THG C9 C6 single 1.524 0.020
THG HC6 C6 single 1.099 0.020
THG HN5 N5 single 1.010 0.020
THG N10 C9 single 1.450 0.020
THG HC91 C9 single 1.092 0.020
THG HC92 C9 single 1.092 0.020
THG "C4'" N10 single 1.350 0.020
THG H10 N10 single 1.010 0.020
THG "C4'" "C3'" double 1.390 0.020
THG "C5'" "C4'" single 1.390 0.020
THG "C3'" "C2'" single 1.390 0.020
THG HC3 "C3'" single 1.083 0.020
THG "C2'" "C1'" double 1.390 0.020
THG HC2 "C2'" single 1.083 0.020
THG "C1'" "C6'" single 1.390 0.020
THG C11 "C1'" single 1.500 0.020
THG "C6'" "C5'" double 1.390 0.020
THG HC61 "C6'" single 1.083 0.020
THG HC5 "C5'" single 1.083 0.020
THG N C11 single 1.330 0.020
THG O11 C11 double 1.220 0.020
THG CA N single 1.450 0.020
THG HN N single 1.010 0.020
THG C CA single 1.500 0.020
THG CB CA single 1.524 0.020
THG HCA CA single 1.099 0.020
THG OX2 C deloc 1.250 0.020
THG OX1 C deloc 1.250 0.020
THG CG CB single 1.524 0.020
THG HCB1 CB single 1.092 0.020
THG HCB2 CB single 1.092 0.020
THG CD CG single 1.510 0.020
THG HCG1 CG single 1.092 0.020
THG HCG2 CG single 1.092 0.020
THG OE1 CD deloc 1.250 0.020
THG OE2 CD deloc 1.250 0.020
THG HN21 N2 single 1.010 0.020
THG HN22 N2 single 1.010 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
THG O4 C4 N3 120.000 3.000
THG O4 C4 C4A 120.000 3.000
THG N3 C4 C4A 120.000 3.000
THG C4 N3 HN3 120.000 3.000
THG C4 N3 C2 120.000 3.000
THG HN3 N3 C2 120.000 3.000
THG C4 C4A N5 120.000 3.000
THG C4 C4A C8A 120.000 3.000
THG N5 C4A C8A 120.000 3.000
THG C4A N5 HN5 120.000 3.000
THG C4A N5 C6 120.000 3.000
THG HN5 N5 C6 118.500 3.000
THG N5 C6 HC6 108.550 3.000
THG N5 C6 C7 110.000 3.000
THG N5 C6 C9 110.000 3.000
THG HC6 C6 C7 108.340 3.000
THG HC6 C6 C9 108.340 3.000
THG C7 C6 C9 109.470 3.000
THG C6 C7 HC71 109.470 3.000
THG C6 C7 HC72 109.470 3.000
THG C6 C7 N8 110.000 3.000
THG HC71 C7 HC72 107.900 3.000
THG HC71 C7 N8 109.470 3.000
THG HC72 C7 N8 109.470 3.000
THG C7 N8 HN8 118.500 3.000
THG C7 N8 C8A 120.000 3.000
THG HN8 N8 C8A 120.000 3.000
THG N8 C8A N1 120.000 3.000
THG N8 C8A C4A 120.000 3.000
THG N1 C8A C4A 120.000 3.000
THG C8A N1 C2 120.000 3.000
THG N1 C2 N2 120.000 3.000
THG N1 C2 N3 120.000 3.000
THG N2 C2 N3 120.000 3.000
THG C2 N2 HN22 120.000 3.000
THG C2 N2 HN21 120.000 3.000
THG HN22 N2 HN21 120.000 3.000
THG C6 C9 HC91 109.470 3.000
THG C6 C9 HC92 109.470 3.000
THG C6 C9 N10 110.000 3.000
THG HC91 C9 HC92 107.900 3.000
THG HC91 C9 N10 109.470 3.000
THG HC92 C9 N10 109.470 3.000
THG C9 N10 H10 118.500 3.000
THG C9 N10 "C4'" 120.000 3.000
THG H10 N10 "C4'" 120.000 3.000
THG N10 "C4'" "C5'" 120.000 3.000
THG N10 "C4'" "C3'" 120.000 3.000
THG "C5'" "C4'" "C3'" 120.000 3.000
THG "C4'" "C5'" HC5 120.000 3.000
THG "C4'" "C5'" "C6'" 120.000 3.000
THG HC5 "C5'" "C6'" 120.000 3.000
THG "C5'" "C6'" HC61 120.000 3.000
THG "C5'" "C6'" "C1'" 120.000 3.000
THG HC61 "C6'" "C1'" 120.000 3.000
THG "C6'" "C1'" "C2'" 120.000 3.000
THG "C6'" "C1'" C11 120.000 3.000
THG "C2'" "C1'" C11 120.000 3.000
THG "C1'" "C2'" HC2 120.000 3.000
THG "C1'" "C2'" "C3'" 120.000 3.000
THG HC2 "C2'" "C3'" 120.000 3.000
THG "C2'" "C3'" HC3 120.000 3.000
THG "C2'" "C3'" "C4'" 120.000 3.000
THG HC3 "C3'" "C4'" 120.000 3.000
THG "C1'" C11 O11 120.500 3.000
THG "C1'" C11 N 120.000 3.000
THG O11 C11 N 123.000 3.000
THG C11 N HN 120.000 3.000
THG C11 N CA 121.500 3.000
THG HN N CA 118.500 3.000
THG N CA HCA 108.550 3.000
THG N CA C 111.600 3.000
THG N CA CB 110.000 3.000
THG HCA CA C 108.810 3.000
THG HCA CA CB 108.340 3.000
THG C CA CB 109.470 3.000
THG CA C OX1 118.500 3.000
THG CA C OX2 118.500 3.000
THG OX1 C OX2 123.000 3.000
THG CA CB HCB1 109.470 3.000
THG CA CB HCB2 109.470 3.000
THG CA CB CG 111.000 3.000
THG HCB1 CB HCB2 107.900 3.000
THG HCB1 CB CG 109.470 3.000
THG HCB2 CB CG 109.470 3.000
THG CB CG HCG1 109.470 3.000
THG CB CG HCG2 109.470 3.000
THG CB CG CD 109.470 3.000
THG HCG1 CG HCG2 107.900 3.000
THG HCG1 CG CD 109.470 3.000
THG HCG2 CG CD 109.470 3.000
THG CG CD OE1 118.500 3.000
THG CG CD OE2 118.500 3.000
THG OE1 CD OE2 123.000 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
THG CONST_1 O4 C4 N3 C2 180.000 0.000 0
THG CONST_2 C4 N3 C2 N1 0.000 0.000 0
THG CONST_3 O4 C4 C4A N5 0.000 0.000 0
THG var_1 C4 C4A N5 C6 150.000 20.000 1
THG var_2 C4A N5 C6 C9 -90.000 20.000 3
THG var_3 N5 C6 C7 N8 -60.000 20.000 3
THG var_4 C6 C7 N8 C8A 60.000 20.000 3
THG var_5 C7 N8 C8A N1 150.000 20.000 1
THG CONST_4 N8 C8A C4A C4 180.000 0.000 0
THG CONST_5 N8 C8A N1 C2 180.000 0.000 0
THG CONST_6 C8A N1 C2 N2 180.000 0.000 0
THG CONST_7 N1 C2 N2 HN21 -0.095 0.000 0
THG var_6 N5 C6 C9 N10 -60.035 20.000 3
THG var_7 C6 C9 N10 "C4'" -179.991 20.000 3
THG var_8 C9 N10 "C4'" "C5'" -0.310 20.000 1
THG CONST_8 N10 "C4'" "C3'" "C2'" 180.000 0.000 0
THG CONST_9 N10 "C4'" "C5'" "C6'" 180.000 0.000 0
THG CONST_10 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
THG CONST_11 "C5'" "C6'" "C1'" C11 180.000 0.000 0
THG CONST_12 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
THG CONST_13 "C1'" "C2'" "C3'" "C4'" 0.000 0.000 0
THG var_9 "C6'" "C1'" C11 N 0.046 20.000 1
THG CONST_14 "C1'" C11 N CA 180.000 0.000 0
THG var_10 C11 N CA CB 149.971 20.000 3
THG var_11 N CA C OX2 -29.975 20.000 3
THG var_12 N CA CB CG -60.049 20.000 3
THG var_13 CA CB CG CD -179.957 20.000 3
THG var_14 CB CG CD OE2 -179.937 20.000 3
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
THG chir_01 C6 C7 N5 C9 negativ
THG chir_02 CA N C CB positiv
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
THG plan-1 N3 0.020
THG plan-1 C2 0.020
THG plan-1 C4 0.020
THG plan-1 HN3 0.020
THG plan-1 N1 0.020
THG plan-1 C8A 0.020
THG plan-1 C4A 0.020
THG plan-1 N2 0.020
THG plan-1 N8 0.020
THG plan-1 N5 0.020
THG plan-1 O4 0.020
THG plan-1 HN22 0.020
THG plan-1 HN21 0.020
THG plan-1 HN8 0.020
THG plan-1 HN5 0.020
THG plan-2 N8 0.020
THG plan-2 C8A 0.020
THG plan-2 C7 0.020
THG plan-2 HN8 0.020
THG plan-3 N5 0.020
THG plan-3 C4A 0.020
THG plan-3 C6 0.020
THG plan-3 HN5 0.020
THG plan-4 N10 0.020
THG plan-4 C9 0.020
THG plan-4 "C4'" 0.020
THG plan-4 H10 0.020
THG plan-5 "C4'" 0.020
THG plan-5 N10 0.020
THG plan-5 "C3'" 0.020
THG plan-5 "C5'" 0.020
THG plan-5 "C2'" 0.020
THG plan-5 "C1'" 0.020
THG plan-5 "C6'" 0.020
THG plan-5 HC3 0.020
THG plan-5 HC2 0.020
THG plan-5 C11 0.020
THG plan-5 HC61 0.020
THG plan-5 HC5 0.020
THG plan-5 H10 0.020
THG plan-6 C11 0.020
THG plan-6 "C1'" 0.020
THG plan-6 N 0.020
THG plan-6 O11 0.020
THG plan-6 HN 0.020
THG plan-7 N 0.020
THG plan-7 C11 0.020
THG plan-7 CA 0.020
THG plan-7 HN 0.020
THG plan-8 C 0.020
THG plan-8 CA 0.020
THG plan-8 OX2 0.020
THG plan-8 OX1 0.020
THG plan-9 CD 0.020
THG plan-9 CG 0.020
THG plan-9 OE1 0.020
THG plan-9 OE2 0.020
THG plan-10 N2 0.020
THG plan-10 C2 0.020
THG plan-10 HN21 0.020
THG plan-10 HN22 0.020
# ------------------------------------------------------
|
