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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
THH THH '"N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-ME' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THH
#
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
THH O O O 0.000 0.000 0.000 0.000
THH C C C 0.000 -1.086 0.415 -0.359
THH N N NH1 0.000 -1.181 1.188 -1.458
THH HN H H 0.000 -2.082 1.533 -1.757
THH CA C CH1 0.000 0.023 1.528 -2.222
THH HA H H 0.000 0.758 0.716 -2.129
THH CT C C 0.000 0.615 2.805 -1.683
THH O2 O OC -0.500 -0.127 3.671 -1.170
THH O1 O OC -0.500 1.849 2.998 -1.748
THH CB C CH2 0.000 -0.344 1.717 -3.694
THH HB1 H H 0.000 0.554 1.972 -4.262
THH HB2 H H 0.000 -1.072 2.525 -3.786
THH CG C CH2 0.000 -0.945 0.422 -4.241
THH HG1 H H 0.000 -1.841 0.168 -3.671
THH HG2 H H 0.000 -0.215 -0.385 -4.148
THH CD C C 0.000 -1.306 0.609 -5.692
THH OE2 O OC -0.500 -1.096 1.708 -6.253
THH OE1 O OC -0.500 -1.816 -0.335 -6.336
THH C12 C CR6 0.000 -2.297 0.073 0.410
THH C17 C CR16 0.000 -3.546 0.550 -0.001
THH H17 H H 0.000 -3.624 1.174 -0.883
THH C16 C CR16 0.000 -4.675 0.225 0.714
THH H16 H H 0.000 -5.643 0.587 0.392
THH C15 C CR6 0.000 -4.573 -0.569 1.853
THH C14 C CR16 0.000 -3.332 -1.046 2.266
THH H14 H H 0.000 -3.258 -1.667 3.150
THH C13 C CR16 0.000 -2.200 -0.729 1.551
THH H13 H H 0.000 -1.234 -1.101 1.871
THH N10 N NH1 0.000 -5.715 -0.892 2.577
THH H10 H H 0.000 -5.643 -1.472 3.400
THH C9 C CH2 0.000 -7.022 -0.390 2.145
THH H91 H H 0.000 -7.275 -0.823 1.176
THH H92 H H 0.000 -6.983 0.698 2.058
THH C6 C CH1 0.000 -8.084 -0.783 3.174
THH H6 H H 0.000 -8.078 -1.873 3.309
THH N5 N NT 0.000 -9.401 -0.357 2.703
THH C11 C CH3 0.000 -9.716 -1.180 1.529
THH H113 H H 0.000 -10.070 -2.127 1.847
THH H112 H H 0.000 -10.462 -0.700 0.951
THH H111 H H 0.000 -8.843 -1.308 0.943
THH C4A C CR6 0.000 -10.367 -0.652 3.673
THH C8A C CR6 0.000 -10.074 -0.762 5.026
THH N8 N NH1 0.000 -8.769 -0.594 5.485
THH HN8 H H 0.000 -8.515 -0.802 6.440
THH C7 C CH2 0.000 -7.776 -0.099 4.514
THH H72 H H 0.000 -6.764 -0.357 4.831
THH H71 H H 0.000 -7.855 0.984 4.398
THH C4 C CR6 0.000 -11.694 -0.841 3.274
THH O4 O OH1 0.000 -12.037 -0.749 1.965
THH HO4 H H 0.000 -12.276 0.165 1.759
THH N3 N NRD6 0.000 -12.613 -1.112 4.193
THH C2 C CR6 0.000 -12.293 -1.203 5.474
THH N1 N NRD6 0.000 -11.048 -1.031 5.892
THH NA2 N NH2 0.000 -13.285 -1.483 6.402
THH HA22 H H 0.000 -13.062 -1.556 7.390
THH HA21 H H 0.000 -14.247 -1.618 6.105
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
THH O n/a C START
THH C O C12 .
THH N C CA .
THH HN N . .
THH CA N CB .
THH HA CA . .
THH CT CA O1 .
THH O2 CT . .
THH O1 CT . .
THH CB CA CG .
THH HB1 CB . .
THH HB2 CB . .
THH CG CB CD .
THH HG1 CG . .
THH HG2 CG . .
THH CD CG OE1 .
THH OE2 CD . .
THH OE1 CD . .
THH C12 C C17 .
THH C17 C12 C16 .
THH H17 C17 . .
THH C16 C17 C15 .
THH H16 C16 . .
THH C15 C16 N10 .
THH C14 C15 C13 .
THH H14 C14 . .
THH C13 C14 H13 .
THH H13 C13 . .
THH N10 C15 C9 .
THH H10 N10 . .
THH C9 N10 C6 .
THH H91 C9 . .
THH H92 C9 . .
THH C6 C9 N5 .
THH H6 C6 . .
THH N5 C6 C4A .
THH C11 N5 H111 .
THH H113 C11 . .
THH H112 C11 . .
THH H111 C11 . .
THH C4A N5 C4 .
THH C8A C4A N8 .
THH N8 C8A C7 .
THH HN8 N8 . .
THH C7 N8 H71 .
THH H72 C7 . .
THH H71 C7 . .
THH C4 C4A N3 .
THH O4 C4 HO4 .
THH HO4 O4 . .
THH N3 C4 C2 .
THH C2 N3 NA2 .
THH N1 C2 . .
THH NA2 C2 HA21 .
THH HA22 NA2 . .
THH HA21 NA2 . END
THH C12 C13 . ADD
THH C6 C7 . ADD
THH C8A N1 . 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
THH OE1 CD deloc 1.250 0.020
THH OE2 CD deloc 1.250 0.020
THH CD CG single 1.510 0.020
THH CG CB single 1.524 0.020
THH HG1 CG single 1.092 0.020
THH HG2 CG single 1.092 0.020
THH CB CA single 1.524 0.020
THH HB1 CB single 1.092 0.020
THH HB2 CB single 1.092 0.020
THH CT CA single 1.500 0.020
THH CA N single 1.450 0.020
THH HA CA single 1.099 0.020
THH O1 CT deloc 1.250 0.020
THH O2 CT deloc 1.250 0.020
THH N C single 1.330 0.020
THH HN N single 1.010 0.020
THH C O double 1.220 0.020
THH C12 C single 1.500 0.020
THH C12 C13 single 1.390 0.020
THH C17 C12 double 1.390 0.020
THH C13 C14 double 1.390 0.020
THH H13 C13 single 1.083 0.020
THH C14 C15 single 1.390 0.020
THH H14 C14 single 1.083 0.020
THH C15 C16 double 1.390 0.020
THH N10 C15 single 1.350 0.020
THH C16 C17 single 1.390 0.020
THH H16 C16 single 1.083 0.020
THH H17 C17 single 1.083 0.020
THH C9 N10 single 1.450 0.020
THH H10 N10 single 1.010 0.020
THH C6 C9 single 1.524 0.020
THH H91 C9 single 1.092 0.020
THH H92 C9 single 1.092 0.020
THH C6 C7 single 1.524 0.020
THH N5 C6 single 1.469 0.020
THH H6 C6 single 1.099 0.020
THH C7 N8 single 1.450 0.020
THH H71 C7 single 1.092 0.020
THH H72 C7 single 1.092 0.020
THH N8 C8A single 1.350 0.020
THH HN8 N8 single 1.010 0.020
THH C8A N1 single 1.350 0.020
THH C8A C4A double 1.487 0.020
THH N1 C2 double 1.350 0.020
THH C4A N5 single 1.405 0.020
THH C4 C4A single 1.487 0.020
THH C11 N5 single 1.469 0.020
THH H111 C11 single 1.059 0.020
THH H112 C11 single 1.059 0.020
THH H113 C11 single 1.059 0.020
THH O4 C4 single 1.362 0.020
THH N3 C4 double 1.350 0.020
THH HO4 O4 single 0.967 0.020
THH C2 N3 single 1.350 0.020
THH NA2 C2 single 1.355 0.020
THH HA21 NA2 single 1.010 0.020
THH HA22 NA2 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
THH O C N 123.000 3.000
THH O C C12 120.500 3.000
THH N C C12 120.000 3.000
THH C N HN 120.000 3.000
THH C N CA 121.500 3.000
THH HN N CA 118.500 3.000
THH N CA HA 108.550 3.000
THH N CA CT 111.600 3.000
THH N CA CB 110.000 3.000
THH HA CA CT 108.810 3.000
THH HA CA CB 108.340 3.000
THH CT CA CB 109.470 3.000
THH CA CT O2 118.500 3.000
THH CA CT O1 118.500 3.000
THH O2 CT O1 123.000 3.000
THH CA CB HB1 109.470 3.000
THH CA CB HB2 109.470 3.000
THH CA CB CG 111.000 3.000
THH HB1 CB HB2 107.900 3.000
THH HB1 CB CG 109.470 3.000
THH HB2 CB CG 109.470 3.000
THH CB CG HG1 109.470 3.000
THH CB CG HG2 109.470 3.000
THH CB CG CD 109.470 3.000
THH HG1 CG HG2 107.900 3.000
THH HG1 CG CD 109.470 3.000
THH HG2 CG CD 109.470 3.000
THH CG CD OE2 118.500 3.000
THH CG CD OE1 118.500 3.000
THH OE2 CD OE1 123.000 3.000
THH C C12 C17 120.000 3.000
THH C C12 C13 120.000 3.000
THH C17 C12 C13 120.000 3.000
THH C12 C17 H17 120.000 3.000
THH C12 C17 C16 120.000 3.000
THH H17 C17 C16 120.000 3.000
THH C17 C16 H16 120.000 3.000
THH C17 C16 C15 120.000 3.000
THH H16 C16 C15 120.000 3.000
THH C16 C15 C14 120.000 3.000
THH C16 C15 N10 120.000 3.000
THH C14 C15 N10 120.000 3.000
THH C15 C14 H14 120.000 3.000
THH C15 C14 C13 120.000 3.000
THH H14 C14 C13 120.000 3.000
THH C14 C13 H13 120.000 3.000
THH C14 C13 C12 120.000 3.000
THH H13 C13 C12 120.000 3.000
THH C15 N10 H10 120.000 3.000
THH C15 N10 C9 120.000 3.000
THH H10 N10 C9 118.500 3.000
THH N10 C9 H91 109.470 3.000
THH N10 C9 H92 109.470 3.000
THH N10 C9 C6 110.000 3.000
THH H91 C9 H92 107.900 3.000
THH H91 C9 C6 109.470 3.000
THH H92 C9 C6 109.470 3.000
THH C9 C6 H6 108.340 3.000
THH C9 C6 N5 109.500 3.000
THH C9 C6 C7 109.470 3.000
THH H6 C6 N5 109.500 3.000
THH H6 C6 C7 108.340 3.000
THH N5 C6 C7 109.500 3.000
THH C6 N5 C11 109.470 3.000
THH C6 N5 C4A 109.500 3.000
THH C11 N5 C4A 109.500 3.000
THH N5 C11 H113 109.470 3.000
THH N5 C11 H112 109.470 3.000
THH N5 C11 H111 109.470 3.000
THH H113 C11 H112 109.470 3.000
THH H113 C11 H111 109.470 3.000
THH H112 C11 H111 109.470 3.000
THH N5 C4A C8A 120.000 3.000
THH N5 C4A C4 120.000 3.000
THH C8A C4A C4 120.000 3.000
THH C4A C8A N8 120.000 3.000
THH C4A C8A N1 120.000 3.000
THH N8 C8A N1 120.000 3.000
THH C8A N8 HN8 120.000 3.000
THH C8A N8 C7 120.000 3.000
THH HN8 N8 C7 118.500 3.000
THH N8 C7 H72 109.470 3.000
THH N8 C7 H71 109.470 3.000
THH N8 C7 C6 110.000 3.000
THH H72 C7 H71 107.900 3.000
THH H72 C7 C6 109.470 3.000
THH H71 C7 C6 109.470 3.000
THH C4A C4 O4 120.000 3.000
THH C4A C4 N3 120.000 3.000
THH O4 C4 N3 120.000 3.000
THH C4 O4 HO4 109.470 3.000
THH C4 N3 C2 120.000 3.000
THH N3 C2 N1 120.000 3.000
THH N3 C2 NA2 120.000 3.000
THH N1 C2 NA2 120.000 3.000
THH C2 N1 C8A 120.000 3.000
THH C2 NA2 HA22 120.000 3.000
THH C2 NA2 HA21 120.000 3.000
THH HA22 NA2 HA21 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
THH CONST_1 O C N CA 0.000 0.000 0
THH var_1 C N CA CB 150.026 20.000 3
THH var_2 N CA CT O1 149.992 20.000 3
THH var_3 N CA CB CG -60.001 20.000 3
THH var_4 CA CB CG CD 179.990 20.000 3
THH var_5 CB CG CD OE1 179.995 20.000 3
THH var_6 O C C12 C17 -179.986 20.000 1
THH CONST_2 C C12 C13 C14 180.000 0.000 0
THH CONST_3 C C12 C17 C16 180.000 0.000 0
THH CONST_4 C12 C17 C16 C15 0.000 0.000 0
THH CONST_5 C17 C16 C15 N10 180.000 0.000 0
THH CONST_6 C16 C15 C14 C13 0.000 0.000 0
THH CONST_7 C15 C14 C13 C12 0.000 0.000 0
THH var_7 C16 C15 N10 C9 -0.376 20.000 1
THH var_8 C15 N10 C9 C6 -175.009 20.000 3
THH var_9 N10 C9 C6 N5 -176.431 20.000 3
THH var_10 C9 C6 C7 N8 180.000 20.000 3
THH var_11 C9 C6 N5 C4A 180.000 20.000 1
THH var_12 C6 N5 C11 H111 -39.675 20.000 1
THH var_13 C6 N5 C4A C4 -150.000 20.000 1
THH CONST_8 N5 C4A C8A N8 0.000 0.000 0
THH CONST_9 C4A C8A N1 C2 0.000 0.000 0
THH var_14 C4A C8A N8 C7 0.000 20.000 1
THH var_15 C8A N8 C7 C6 -30.000 20.000 3
THH CONST_10 N5 C4A C4 N3 180.000 0.000 0
THH var_16 C4A C4 O4 HO4 -89.993 20.000 1
THH CONST_11 C4A C4 N3 C2 0.000 0.000 0
THH CONST_12 C4 N3 C2 NA2 180.000 0.000 0
THH CONST_13 N3 C2 N1 C8A 0.000 0.000 0
THH CONST_14 N3 C2 NA2 HA21 0.089 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
THH chir_01 CA CB CT N negativ
THH chir_02 C6 C9 C7 N5 negativ
THH chir_03 N5 C6 C4A C11 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
THH plan-1 CD 0.020
THH plan-1 OE1 0.020
THH plan-1 OE2 0.020
THH plan-1 CG 0.020
THH plan-2 CT 0.020
THH plan-2 CA 0.020
THH plan-2 O1 0.020
THH plan-2 O2 0.020
THH plan-3 N 0.020
THH plan-3 CA 0.020
THH plan-3 C 0.020
THH plan-3 HN 0.020
THH plan-4 C 0.020
THH plan-4 N 0.020
THH plan-4 O 0.020
THH plan-4 C12 0.020
THH plan-4 HN 0.020
THH plan-5 C12 0.020
THH plan-5 C 0.020
THH plan-5 C13 0.020
THH plan-5 C17 0.020
THH plan-5 C14 0.020
THH plan-5 C15 0.020
THH plan-5 C16 0.020
THH plan-5 H13 0.020
THH plan-5 H14 0.020
THH plan-5 N10 0.020
THH plan-5 H16 0.020
THH plan-5 H17 0.020
THH plan-5 H10 0.020
THH plan-6 N10 0.020
THH plan-6 C15 0.020
THH plan-6 C9 0.020
THH plan-6 H10 0.020
THH plan-7 N8 0.020
THH plan-7 C7 0.020
THH plan-7 C8A 0.020
THH plan-7 HN8 0.020
THH plan-8 C8A 0.020
THH plan-8 N8 0.020
THH plan-8 N1 0.020
THH plan-8 C4A 0.020
THH plan-8 C4 0.020
THH plan-8 N3 0.020
THH plan-8 C2 0.020
THH plan-8 N5 0.020
THH plan-8 O4 0.020
THH plan-8 NA2 0.020
THH plan-8 HN8 0.020
THH plan-8 HA22 0.020
THH plan-8 HA21 0.020
THH plan-9 NA2 0.020
THH plan-9 C2 0.020
THH plan-9 HA21 0.020
THH plan-9 HA22 0.020
# ------------------------------------------------------
|
