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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
TCQ TCQ '"3-((3E)-4-(HYDROXYMETHYL)-6-OXO-3-{' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCQ
#
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
TCQ OXT O OC -0.500 0.000 0.000 0.000
TCQ C2 C C 0.000 0.016 -1.248 -0.088
TCQ O1 O OC -0.500 -0.220 -1.974 -1.079
TCQ C1 C CH1 0.000 0.365 -2.023 1.197
TCQ HA H H 0.000 0.300 -3.095 0.965
TCQ N1 N NH2 0.000 1.730 -1.742 1.588
TCQ HN2 H H 0.000 1.915 -1.138 2.375
TCQ HN1 H H 0.000 2.496 -2.152 1.074
TCQ C3 C CH2 0.000 -0.600 -1.741 2.353
TCQ HB1 H H 0.000 -0.532 -0.677 2.591
TCQ HB2 H H 0.000 -0.268 -2.327 3.213
TCQ C4 C CR6 0.000 -2.018 -2.091 2.025
TCQ C18 C CR16 0.000 -2.884 -1.206 1.517
TCQ HQ6 H H 0.000 -2.550 -0.192 1.334
TCQ C8 C CR6 0.000 -4.285 -1.568 1.199
TCQ C7 C CR6 0.000 -4.720 -2.967 1.457
TCQ O4 O OH1 0.000 -6.024 -3.305 1.158
TCQ H4 H H 0.000 -6.528 -2.507 0.943
TCQ C6 C CR16 0.000 -3.849 -3.844 1.963
TCQ HQ3 H H 0.000 -4.181 -4.858 2.146
TCQ C5 C CR6 0.000 -2.451 -3.487 2.285
TCQ O3 O O 0.000 -1.689 -4.328 2.751
TCQ N2 N NH1 1.000 -5.090 -0.691 0.715
TCQ HQ5 H H 0.000 -6.039 -0.968 0.508
TCQ C9 C CH1 0.000 -4.685 0.708 0.447
TCQ HA1 H H 0.000 -4.355 1.300 1.313
TCQ C11 C CH1 0.000 -5.416 1.443 -0.624
TCQ HA3 H H 0.000 -6.194 0.873 -1.150
TCQ C10 C CH2 0.000 -4.004 0.985 -0.849
TCQ HT22 H H 0.000 -3.112 1.589 -0.671
TCQ HT21 H H 0.000 -3.717 0.043 -1.319
TCQ C12 C CR6 0.000 -5.691 2.889 -0.436
TCQ C17 C CR16 0.000 -4.877 3.847 -1.049
TCQ HT9 H H 0.000 -4.043 3.532 -1.664
TCQ C16 C CR16 0.000 -5.136 5.206 -0.873
TCQ HT8 H H 0.000 -4.503 5.945 -1.349
TCQ C15 C CR16 0.000 -6.211 5.614 -0.082
TCQ HT7 H H 0.000 -6.412 6.669 0.055
TCQ C14 C CR16 0.000 -7.026 4.663 0.532
TCQ HT6 H H 0.000 -7.860 4.980 1.146
TCQ C13 C CR16 0.000 -6.767 3.304 0.355
TCQ HT5 H H 0.000 -7.401 2.567 0.831
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
TCQ OXT n/a C2 START
TCQ C2 OXT C1 .
TCQ O1 C2 . .
TCQ C1 C2 C3 .
TCQ HA C1 . .
TCQ N1 C1 HN1 .
TCQ HN2 N1 . .
TCQ HN1 N1 . .
TCQ C3 C1 C4 .
TCQ HB1 C3 . .
TCQ HB2 C3 . .
TCQ C4 C3 C18 .
TCQ C18 C4 C8 .
TCQ HQ6 C18 . .
TCQ C8 C18 N2 .
TCQ C7 C8 C6 .
TCQ O4 C7 H4 .
TCQ H4 O4 . .
TCQ C6 C7 C5 .
TCQ HQ3 C6 . .
TCQ C5 C6 O3 .
TCQ O3 C5 . .
TCQ N2 C8 C9 .
TCQ HQ5 N2 . .
TCQ C9 N2 C11 .
TCQ HA1 C9 . .
TCQ C11 C9 C12 .
TCQ HA3 C11 . .
TCQ C10 C11 HT21 .
TCQ HT22 C10 . .
TCQ HT21 C10 . .
TCQ C12 C11 C17 .
TCQ C17 C12 C16 .
TCQ HT9 C17 . .
TCQ C16 C17 C15 .
TCQ HT8 C16 . .
TCQ C15 C16 C14 .
TCQ HT7 C15 . .
TCQ C14 C15 C13 .
TCQ HT6 C14 . .
TCQ C13 C14 HT5 .
TCQ HT5 C13 . END
TCQ C4 C5 . ADD
TCQ C9 C10 . ADD
TCQ 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
TCQ N1 C1 single 1.450 0.020
TCQ HN1 N1 single 1.010 0.020
TCQ HN2 N1 single 1.010 0.020
TCQ C1 C2 single 1.500 0.020
TCQ C3 C1 single 1.524 0.020
TCQ HA C1 single 1.099 0.020
TCQ O1 C2 deloc 1.250 0.020
TCQ C2 OXT deloc 1.250 0.020
TCQ C4 C3 single 1.511 0.020
TCQ HB1 C3 single 1.092 0.020
TCQ HB2 C3 single 1.092 0.020
TCQ C4 C5 single 1.487 0.020
TCQ C18 C4 double 1.390 0.020
TCQ O3 C5 double 1.250 0.020
TCQ C5 C6 single 1.390 0.020
TCQ C6 C7 double 1.390 0.020
TCQ HQ3 C6 single 1.083 0.020
TCQ O4 C7 single 1.362 0.020
TCQ C7 C8 single 1.487 0.020
TCQ H4 O4 single 0.967 0.020
TCQ N2 C8 double 1.350 0.020
TCQ C8 C18 single 1.390 0.020
TCQ C9 N2 single 1.450 0.020
TCQ HQ5 N2 single 1.010 0.020
TCQ C9 C10 single 1.524 0.020
TCQ C11 C9 single 1.524 0.020
TCQ HA1 C9 single 1.099 0.020
TCQ C10 C11 single 1.524 0.020
TCQ HT21 C10 single 1.092 0.020
TCQ HT22 C10 single 1.092 0.020
TCQ C12 C11 single 1.480 0.020
TCQ HA3 C11 single 1.099 0.020
TCQ C12 C13 double 1.390 0.020
TCQ C17 C12 single 1.390 0.020
TCQ C13 C14 single 1.390 0.020
TCQ HT5 C13 single 1.083 0.020
TCQ C14 C15 double 1.390 0.020
TCQ HT6 C14 single 1.083 0.020
TCQ C15 C16 single 1.390 0.020
TCQ HT7 C15 single 1.083 0.020
TCQ C16 C17 double 1.390 0.020
TCQ HT8 C16 single 1.083 0.020
TCQ HT9 C17 single 1.083 0.020
TCQ HQ6 C18 single 1.083 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
TCQ OXT C2 O1 123.000 3.000
TCQ OXT C2 C1 118.500 3.000
TCQ O1 C2 C1 118.500 3.000
TCQ C2 C1 HA 108.810 3.000
TCQ C2 C1 N1 109.470 3.000
TCQ C2 C1 C3 109.470 3.000
TCQ HA C1 N1 109.470 3.000
TCQ HA C1 C3 108.340 3.000
TCQ N1 C1 C3 109.470 3.000
TCQ C1 N1 HN2 120.000 3.000
TCQ C1 N1 HN1 120.000 3.000
TCQ HN2 N1 HN1 120.000 3.000
TCQ C1 C3 HB1 109.470 3.000
TCQ C1 C3 HB2 109.470 3.000
TCQ C1 C3 C4 109.470 3.000
TCQ HB1 C3 HB2 107.900 3.000
TCQ HB1 C3 C4 109.470 3.000
TCQ HB2 C3 C4 109.470 3.000
TCQ C3 C4 C18 120.000 3.000
TCQ C3 C4 C5 120.000 3.000
TCQ C18 C4 C5 120.000 3.000
TCQ C4 C18 HQ6 120.000 3.000
TCQ C4 C18 C8 120.000 3.000
TCQ HQ6 C18 C8 120.000 3.000
TCQ C18 C8 C7 120.000 3.000
TCQ C18 C8 N2 120.000 3.000
TCQ C7 C8 N2 120.000 3.000
TCQ C8 C7 O4 120.000 3.000
TCQ C8 C7 C6 120.000 3.000
TCQ O4 C7 C6 120.000 3.000
TCQ C7 O4 H4 109.470 3.000
TCQ C7 C6 HQ3 120.000 3.000
TCQ C7 C6 C5 120.000 3.000
TCQ HQ3 C6 C5 120.000 3.000
TCQ C6 C5 O3 120.000 3.000
TCQ C6 C5 C4 120.000 3.000
TCQ O3 C5 C4 120.000 3.000
TCQ C8 N2 HQ5 120.000 3.000
TCQ C8 N2 C9 120.000 3.000
TCQ HQ5 N2 C9 118.500 3.000
TCQ N2 C9 HA1 108.550 3.000
TCQ N2 C9 C11 110.000 3.000
TCQ N2 C9 C10 110.000 3.000
TCQ HA1 C9 C11 108.340 3.000
TCQ HA1 C9 C10 108.340 3.000
TCQ C11 C9 C10 60.000 3.000
TCQ C9 C11 HA3 108.340 3.000
TCQ C9 C11 C10 60.000 3.000
TCQ C9 C11 C12 109.470 3.000
TCQ HA3 C11 C10 108.340 3.000
TCQ HA3 C11 C12 109.470 3.000
TCQ C10 C11 C12 109.470 3.000
TCQ C11 C10 HT22 109.470 3.000
TCQ C11 C10 HT21 109.470 3.000
TCQ C11 C10 C9 60.000 3.000
TCQ HT22 C10 HT21 107.900 3.000
TCQ HT22 C10 C9 109.470 3.000
TCQ HT21 C10 C9 109.470 3.000
TCQ C11 C12 C17 120.000 3.000
TCQ C11 C12 C13 120.000 3.000
TCQ C17 C12 C13 120.000 3.000
TCQ C12 C17 HT9 120.000 3.000
TCQ C12 C17 C16 120.000 3.000
TCQ HT9 C17 C16 120.000 3.000
TCQ C17 C16 HT8 120.000 3.000
TCQ C17 C16 C15 120.000 3.000
TCQ HT8 C16 C15 120.000 3.000
TCQ C16 C15 HT7 120.000 3.000
TCQ C16 C15 C14 120.000 3.000
TCQ HT7 C15 C14 120.000 3.000
TCQ C15 C14 HT6 120.000 3.000
TCQ C15 C14 C13 120.000 3.000
TCQ HT6 C14 C13 120.000 3.000
TCQ C14 C13 HT5 120.000 3.000
TCQ C14 C13 C12 120.000 3.000
TCQ HT5 C13 C12 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
TCQ var_1 OXT C2 C1 C3 59.275 20.000 3
TCQ var_2 C2 C1 N1 HN1 -74.355 20.000 1
TCQ var_3 C2 C1 C3 C4 59.280 20.000 3
TCQ var_4 C1 C3 C4 C18 -92.425 20.000 2
TCQ CONST_1 C3 C4 C5 C6 180.000 0.000 0
TCQ CONST_2 C3 C4 C18 C8 180.000 0.000 0
TCQ CONST_3 C4 C18 C8 N2 180.000 0.000 0
TCQ CONST_4 C18 C8 C7 C6 0.000 0.000 0
TCQ var_5 C8 C7 O4 H4 -9.308 20.000 1
TCQ CONST_5 C8 C7 C6 C5 0.000 0.000 0
TCQ CONST_6 C7 C6 C5 O3 180.000 0.000 0
TCQ CONST_7 C18 C8 N2 C9 0.017 0.000 0
TCQ var_6 C8 N2 C9 C11 152.974 20.000 3
TCQ var_7 N2 C9 C10 C11 107.799 20.000 3
TCQ var_8 N2 C9 C11 C12 143.514 20.000 3
TCQ var_9 C9 C11 C12 C17 99.528 20.000 1
TCQ CONST_8 C11 C12 C13 C14 180.000 0.000 0
TCQ CONST_9 C11 C12 C17 C16 180.000 0.000 0
TCQ CONST_10 C12 C17 C16 C15 0.000 0.000 0
TCQ CONST_11 C17 C16 C15 C14 0.000 0.000 0
TCQ CONST_12 C16 C15 C14 C13 0.000 0.000 0
TCQ CONST_13 C15 C14 C13 C12 0.000 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
TCQ chir_01 C1 N1 C2 C3 positiv
TCQ chir_02 C9 N2 C10 C11 negativ
TCQ chir_03 C11 C9 C10 C12 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
TCQ plan-1 N1 0.020
TCQ plan-1 C1 0.020
TCQ plan-1 HN1 0.020
TCQ plan-1 HN2 0.020
TCQ plan-2 C2 0.020
TCQ plan-2 C1 0.020
TCQ plan-2 O1 0.020
TCQ plan-2 OXT 0.020
TCQ plan-3 C4 0.020
TCQ plan-3 C3 0.020
TCQ plan-3 C5 0.020
TCQ plan-3 C18 0.020
TCQ plan-3 C6 0.020
TCQ plan-3 C7 0.020
TCQ plan-3 C8 0.020
TCQ plan-3 O3 0.020
TCQ plan-3 HQ3 0.020
TCQ plan-3 O4 0.020
TCQ plan-3 N2 0.020
TCQ plan-3 C9 0.020
TCQ plan-3 HQ5 0.020
TCQ plan-3 HQ6 0.020
TCQ plan-4 C12 0.020
TCQ plan-4 C11 0.020
TCQ plan-4 C13 0.020
TCQ plan-4 C17 0.020
TCQ plan-4 C14 0.020
TCQ plan-4 C15 0.020
TCQ plan-4 C16 0.020
TCQ plan-4 HT5 0.020
TCQ plan-4 HT6 0.020
TCQ plan-4 HT7 0.020
TCQ plan-4 HT8 0.020
TCQ plan-4 HT9 0.020
# ------------------------------------------------------
|
