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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
NHS NHS '10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID ' non-polymer 54 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NHS
#
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
NHS OA2 O OC -0.500 0.000 0.000 0.000
NHS CA1 C C 0.000 -0.410 1.140 -0.312
NHS OA1 O OC -0.500 0.270 2.150 -0.024
NHS C10 C CH1 0.000 -1.722 1.297 -1.038
NHS H10 H H 0.000 -1.711 2.229 -1.620
NHS C9 C CH2 0.000 -1.930 0.109 -1.979
NHS H91 H H 0.000 -2.035 -0.805 -1.392
NHS H92 H H 0.000 -1.067 0.017 -2.642
NHS C6 C CR6 0.000 -3.175 0.329 -2.799
NHS C5 C CR16 0.000 -4.364 -0.197 -2.375
NHS H5 H H 0.000 -4.411 -0.768 -1.456
NHS C7 C CR16 0.000 -3.102 1.065 -3.975
NHS H7 H H 0.000 -2.150 1.473 -4.291
NHS C8 C CR16 0.000 -4.214 1.281 -4.737
NHS H8 H H 0.000 -4.143 1.857 -5.652
NHS C8A C CR66 0.000 -5.444 0.756 -4.332
NHS C4A C CR66 0.000 -5.514 0.008 -3.135
NHS C4 C CR6 0.000 -6.819 -0.533 -2.731
NHS O4 O O 0.000 -6.943 -1.186 -1.711
NHS N3 N NR16 0.000 -7.878 -0.276 -3.533
NHS HN3 H H 0.000 -8.819 -0.638 -3.276
NHS C2 C CR6 0.000 -7.722 0.453 -4.676
NHS NA2 N NH2 0.000 -8.825 0.683 -5.459
NHS HN22 H H 0.000 -9.730 0.314 -5.190
NHS HN21 H H 0.000 -8.743 1.224 -6.312
NHS N1 N NRD6 0.000 -6.571 0.946 -5.058
NHS C14 C CR6 0.000 -2.847 1.344 -0.035
NHS C13 C CR16 0.000 -3.663 2.460 0.031
NHS H13 H H 0.000 -3.491 3.295 -0.637
NHS C12 C CR16 0.000 -4.694 2.510 0.945
NHS H12 H H 0.000 -5.332 3.383 0.996
NHS C15 C CR16 0.000 -3.062 0.272 0.812
NHS H15 H H 0.000 -2.424 -0.601 0.750
NHS C16 C CR16 0.000 -4.086 0.312 1.734
NHS H16 H H 0.000 -4.248 -0.525 2.402
NHS C11 C CR6 0.000 -4.913 1.433 1.805
NHS C C C 0.000 -6.016 1.481 2.788
NHS O O O 0.000 -6.735 2.459 2.848
NHS N N NH1 0.000 -6.225 0.439 3.618
NHS HN H H 0.000 -5.627 -0.373 3.568
NHS CA C CH1 0.000 -7.318 0.486 4.591
NHS HA H H 0.000 -8.137 1.103 4.194
NHS CT C C 0.000 -6.817 1.087 5.880
NHS O2 O OC -0.500 -5.620 0.943 6.214
NHS O1 O OC -0.500 -7.599 1.729 6.616
NHS CB C CH2 0.000 -7.828 -0.931 4.854
NHS HB1 H H 0.000 -8.642 -0.895 5.581
NHS HB2 H H 0.000 -7.015 -1.542 5.250
NHS CG C CH2 0.000 -8.336 -1.540 3.547
NHS HG1 H H 0.000 -7.521 -1.574 2.822
NHS HG2 H H 0.000 -9.149 -0.927 3.152
NHS CD C C 0.000 -8.839 -2.937 3.806
NHS OE1 O OC -0.500 -8.793 -3.414 4.961
NHS OE2 O OC -0.500 -9.302 -3.620 2.865
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
NHS OA2 n/a CA1 START
NHS CA1 OA2 C10 .
NHS OA1 CA1 . .
NHS C10 CA1 C14 .
NHS H10 C10 . .
NHS C9 C10 C6 .
NHS H91 C9 . .
NHS H92 C9 . .
NHS C6 C9 C7 .
NHS C5 C6 H5 .
NHS H5 C5 . .
NHS C7 C6 C8 .
NHS H7 C7 . .
NHS C8 C7 C8A .
NHS H8 C8 . .
NHS C8A C8 N1 .
NHS C4A C8A C4 .
NHS C4 C4A N3 .
NHS O4 C4 . .
NHS N3 C4 C2 .
NHS HN3 N3 . .
NHS C2 N3 NA2 .
NHS NA2 C2 HN21 .
NHS HN22 NA2 . .
NHS HN21 NA2 . .
NHS N1 C8A . .
NHS C14 C10 C15 .
NHS C13 C14 C12 .
NHS H13 C13 . .
NHS C12 C13 H12 .
NHS H12 C12 . .
NHS C15 C14 C16 .
NHS H15 C15 . .
NHS C16 C15 C11 .
NHS H16 C16 . .
NHS C11 C16 C .
NHS C C11 N .
NHS O C . .
NHS N C CA .
NHS HN N . .
NHS CA N CB .
NHS HA CA . .
NHS CT CA O1 .
NHS O2 CT . .
NHS O1 CT . .
NHS CB CA CG .
NHS HB1 CB . .
NHS HB2 CB . .
NHS CG CB CD .
NHS HG1 CG . .
NHS HG2 CG . .
NHS CD CG OE2 .
NHS OE1 CD . .
NHS OE2 CD . END
NHS N1 C2 . ADD
NHS C4A C5 . ADD
NHS 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
NHS N1 C2 double 1.350 0.020
NHS N1 C8A single 1.350 0.020
NHS NA2 C2 single 1.355 0.020
NHS C2 N3 single 1.337 0.020
NHS HN21 NA2 single 1.010 0.020
NHS HN22 NA2 single 1.010 0.020
NHS N3 C4 single 1.337 0.020
NHS HN3 N3 single 1.040 0.020
NHS O4 C4 double 1.250 0.020
NHS C4 C4A single 1.490 0.020
NHS C4A C5 double 1.390 0.020
NHS C4A C8A single 1.490 0.020
NHS C5 C6 single 1.390 0.020
NHS H5 C5 single 1.083 0.020
NHS C7 C6 double 1.390 0.020
NHS C6 C9 single 1.511 0.020
NHS C8 C7 single 1.390 0.020
NHS H7 C7 single 1.083 0.020
NHS C8A C8 double 1.390 0.020
NHS H8 C8 single 1.083 0.020
NHS C9 C10 single 1.524 0.020
NHS H91 C9 single 1.092 0.020
NHS H92 C9 single 1.092 0.020
NHS C14 C10 single 1.480 0.020
NHS C10 CA1 single 1.500 0.020
NHS H10 C10 single 1.099 0.020
NHS C11 C12 double 1.390 0.020
NHS C11 C16 single 1.390 0.020
NHS C C11 single 1.500 0.020
NHS C12 C13 single 1.390 0.020
NHS H12 C12 single 1.083 0.020
NHS C13 C14 double 1.390 0.020
NHS H13 C13 single 1.083 0.020
NHS C15 C14 single 1.390 0.020
NHS C16 C15 double 1.390 0.020
NHS H15 C15 single 1.083 0.020
NHS H16 C16 single 1.083 0.020
NHS O C double 1.220 0.020
NHS N C single 1.330 0.020
NHS CA N single 1.450 0.020
NHS HN N single 1.010 0.020
NHS CB CA single 1.524 0.020
NHS CT CA single 1.500 0.020
NHS HA CA single 1.099 0.020
NHS CG CB single 1.524 0.020
NHS HB1 CB single 1.092 0.020
NHS HB2 CB single 1.092 0.020
NHS CD CG single 1.510 0.020
NHS HG1 CG single 1.092 0.020
NHS HG2 CG single 1.092 0.020
NHS OE1 CD deloc 1.250 0.020
NHS OE2 CD deloc 1.250 0.020
NHS O1 CT deloc 1.250 0.020
NHS O2 CT deloc 1.250 0.020
NHS OA1 CA1 deloc 1.250 0.020
NHS CA1 OA2 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
NHS OA2 CA1 OA1 123.000 3.000
NHS OA2 CA1 C10 118.500 3.000
NHS OA1 CA1 C10 118.500 3.000
NHS CA1 C10 H10 108.810 3.000
NHS CA1 C10 C9 109.470 3.000
NHS CA1 C10 C14 109.500 3.000
NHS H10 C10 C9 108.340 3.000
NHS H10 C10 C14 109.470 3.000
NHS C9 C10 C14 109.470 3.000
NHS C10 C9 H91 109.470 3.000
NHS C10 C9 H92 109.470 3.000
NHS C10 C9 C6 109.470 3.000
NHS H91 C9 H92 107.900 3.000
NHS H91 C9 C6 109.470 3.000
NHS H92 C9 C6 109.470 3.000
NHS C9 C6 C5 120.000 3.000
NHS C9 C6 C7 120.000 3.000
NHS C5 C6 C7 120.000 3.000
NHS C6 C5 H5 120.000 3.000
NHS C6 C5 C4A 120.000 3.000
NHS H5 C5 C4A 120.000 3.000
NHS C6 C7 H7 120.000 3.000
NHS C6 C7 C8 120.000 3.000
NHS H7 C7 C8 120.000 3.000
NHS C7 C8 H8 120.000 3.000
NHS C7 C8 C8A 120.000 3.000
NHS H8 C8 C8A 120.000 3.000
NHS C8 C8A C4A 120.000 3.000
NHS C8 C8A N1 120.000 3.000
NHS C4A C8A N1 120.000 3.000
NHS C8A C4A C4 120.000 3.000
NHS C8A C4A C5 120.000 3.000
NHS C4 C4A C5 120.000 3.000
NHS C4A C4 O4 120.000 3.000
NHS C4A C4 N3 120.000 3.000
NHS O4 C4 N3 120.000 3.000
NHS C4 N3 HN3 120.000 3.000
NHS C4 N3 C2 120.000 3.000
NHS HN3 N3 C2 120.000 3.000
NHS N3 C2 NA2 120.000 3.000
NHS N3 C2 N1 120.000 3.000
NHS NA2 C2 N1 120.000 3.000
NHS C2 NA2 HN22 120.000 3.000
NHS C2 NA2 HN21 120.000 3.000
NHS HN22 NA2 HN21 120.000 3.000
NHS C8A N1 C2 120.000 3.000
NHS C10 C14 C13 120.000 3.000
NHS C10 C14 C15 120.000 3.000
NHS C13 C14 C15 120.000 3.000
NHS C14 C13 H13 120.000 3.000
NHS C14 C13 C12 120.000 3.000
NHS H13 C13 C12 120.000 3.000
NHS C13 C12 H12 120.000 3.000
NHS C13 C12 C11 120.000 3.000
NHS H12 C12 C11 120.000 3.000
NHS C14 C15 H15 120.000 3.000
NHS C14 C15 C16 120.000 3.000
NHS H15 C15 C16 120.000 3.000
NHS C15 C16 H16 120.000 3.000
NHS C15 C16 C11 120.000 3.000
NHS H16 C16 C11 120.000 3.000
NHS C16 C11 C 120.000 3.000
NHS C16 C11 C12 120.000 3.000
NHS C C11 C12 120.000 3.000
NHS C11 C O 120.500 3.000
NHS C11 C N 120.000 3.000
NHS O C N 123.000 3.000
NHS C N HN 120.000 3.000
NHS C N CA 121.500 3.000
NHS HN N CA 118.500 3.000
NHS N CA HA 108.550 3.000
NHS N CA CT 111.600 3.000
NHS N CA CB 110.000 3.000
NHS HA CA CT 108.810 3.000
NHS HA CA CB 108.340 3.000
NHS CT CA CB 109.470 3.000
NHS CA CT O2 118.500 3.000
NHS CA CT O1 118.500 3.000
NHS O2 CT O1 123.000 3.000
NHS CA CB HB1 109.470 3.000
NHS CA CB HB2 109.470 3.000
NHS CA CB CG 111.000 3.000
NHS HB1 CB HB2 107.900 3.000
NHS HB1 CB CG 109.470 3.000
NHS HB2 CB CG 109.470 3.000
NHS CB CG HG1 109.470 3.000
NHS CB CG HG2 109.470 3.000
NHS CB CG CD 109.470 3.000
NHS HG1 CG HG2 107.900 3.000
NHS HG1 CG CD 109.470 3.000
NHS HG2 CG CD 109.470 3.000
NHS CG CD OE1 118.500 3.000
NHS CG CD OE2 118.500 3.000
NHS 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
NHS var_1 OA2 CA1 C10 C14 85.834 20.000 3
NHS var_2 CA1 C10 C9 C6 -174.707 20.000 3
NHS var_3 C10 C9 C6 C7 85.637 20.000 2
NHS CONST_1 C9 C6 C5 C4A 180.000 0.000 0
NHS CONST_2 C9 C6 C7 C8 180.000 0.000 0
NHS CONST_3 C6 C7 C8 C8A 0.000 0.000 0
NHS CONST_4 C7 C8 C8A N1 180.000 0.000 0
NHS CONST_5 C8 C8A C4A C4 180.000 0.000 0
NHS CONST_6 C8A C4A C5 C6 0.000 0.000 0
NHS CONST_7 C8A C4A C4 N3 0.000 0.000 0
NHS CONST_8 C4A C4 N3 C2 0.000 0.000 0
NHS CONST_9 C4 N3 C2 NA2 180.000 0.000 0
NHS CONST_10 N3 C2 NA2 HN21 179.769 0.000 0
NHS CONST_11 C8 C8A N1 C2 180.000 0.000 0
NHS CONST_12 C8A N1 C2 N3 0.000 0.000 0
NHS var_4 CA1 C10 C14 C15 -60.208 20.000 1
NHS CONST_13 C10 C14 C13 C12 180.000 0.000 0
NHS CONST_14 C14 C13 C12 C11 0.000 0.000 0
NHS CONST_15 C10 C14 C15 C16 180.000 0.000 0
NHS CONST_16 C14 C15 C16 C11 0.000 0.000 0
NHS CONST_17 C15 C16 C11 C 180.000 0.000 0
NHS CONST_18 C16 C11 C12 C13 0.000 0.000 0
NHS var_5 C16 C11 C N -0.055 20.000 1
NHS CONST_19 C11 C N CA 180.000 0.000 0
NHS var_6 C N CA CB 150.001 20.000 3
NHS var_7 N CA CT O1 150.034 20.000 3
NHS var_8 N CA CB CG -60.023 20.000 3
NHS var_9 CA CB CG CD -179.994 20.000 3
NHS var_10 CB CG CD OE2 -179.993 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
NHS chir_01 C10 C9 C14 CA1 negativ
NHS 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
NHS plan-1 N1 0.020
NHS plan-1 C2 0.020
NHS plan-1 C8A 0.020
NHS plan-1 N3 0.020
NHS plan-1 C4 0.020
NHS plan-1 NA2 0.020
NHS plan-1 HN3 0.020
NHS plan-1 O4 0.020
NHS plan-1 C4A 0.020
NHS plan-1 C5 0.020
NHS plan-1 C6 0.020
NHS plan-1 C7 0.020
NHS plan-1 C8 0.020
NHS plan-1 H5 0.020
NHS plan-1 C9 0.020
NHS plan-1 H7 0.020
NHS plan-1 H8 0.020
NHS plan-1 HN22 0.020
NHS plan-1 HN21 0.020
NHS plan-2 NA2 0.020
NHS plan-2 C2 0.020
NHS plan-2 HN21 0.020
NHS plan-2 HN22 0.020
NHS plan-3 C11 0.020
NHS plan-3 C12 0.020
NHS plan-3 C16 0.020
NHS plan-3 C 0.020
NHS plan-3 C13 0.020
NHS plan-3 C14 0.020
NHS plan-3 C15 0.020
NHS plan-3 H12 0.020
NHS plan-3 H13 0.020
NHS plan-3 C10 0.020
NHS plan-3 H15 0.020
NHS plan-3 H16 0.020
NHS plan-4 C 0.020
NHS plan-4 C11 0.020
NHS plan-4 O 0.020
NHS plan-4 N 0.020
NHS plan-4 HN 0.020
NHS plan-5 N 0.020
NHS plan-5 C 0.020
NHS plan-5 CA 0.020
NHS plan-5 HN 0.020
NHS plan-6 CD 0.020
NHS plan-6 CG 0.020
NHS plan-6 OE1 0.020
NHS plan-6 OE2 0.020
NHS plan-7 CT 0.020
NHS plan-7 CA 0.020
NHS plan-7 O1 0.020
NHS plan-7 O2 0.020
NHS plan-8 CA1 0.020
NHS plan-8 C10 0.020
NHS plan-8 OA1 0.020
NHS plan-8 OA2 0.020
# ------------------------------------------------------
|
