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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
3QC 3QC '(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TET' non-polymer 48 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3QC
#
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
3QC O48 O O 0.000 0.000 0.000 0.000
3QC C38 C C 0.000 -0.448 -0.613 0.949
3QC N39 N N 0.000 0.388 -1.224 1.812
3QC C44 C CH3 0.000 -0.140 -1.845 3.029
3QC H443 H H 0.000 -0.477 -2.825 2.811
3QC H442 H H 0.000 0.622 -1.891 3.764
3QC H441 H H 0.000 -0.949 -1.269 3.399
3QC C40 C CH3 0.000 1.826 -1.267 1.532
3QC H403 H H 0.000 1.994 -1.771 0.615
3QC H402 H H 0.000 2.205 -0.280 1.465
3QC H401 H H 0.000 2.325 -1.782 2.313
3QC N3 N N 0.000 -1.780 -0.681 1.139
3QC C2 C CH2 0.000 -2.426 -1.925 1.575
3QC H22A H H 0.000 -2.686 -1.844 2.632
3QC H21A H H 0.000 -1.734 -2.758 1.434
3QC C4 C CH2 0.000 -2.647 0.487 0.913
3QC H41 H H 0.000 -2.044 1.360 0.655
3QC H42 H H 0.000 -3.232 0.702 1.810
3QC C5 C CH1 0.000 -3.588 0.156 -0.244
3QC H5 H H 0.000 -3.021 0.168 -1.185
3QC C6 C CR6 0.000 -4.211 -1.202 -0.057
3QC C11 C CR16 0.000 -5.379 -1.478 -0.758
3QC H11 H H 0.000 -5.809 -0.722 -1.403
3QC C12 C CR16 0.000 -5.995 -2.706 -0.640
3QC H12 H H 0.000 -6.905 -2.912 -1.189
3QC C13 C CR6 0.000 -5.448 -3.674 0.182
3QC C29 C CH3 0.000 -6.112 -5.020 0.313
3QC H293 H H 0.000 -5.922 -5.416 1.277
3QC H292 H H 0.000 -7.157 -4.913 0.175
3QC H291 H H 0.000 -5.724 -5.678 -0.421
3QC C14 C CR6 0.000 -4.291 -3.402 0.883
3QC C33 C CH3 0.000 -3.693 -4.456 1.777
3QC H333 H H 0.000 -3.185 -3.990 2.581
3QC H332 H H 0.000 -4.464 -5.075 2.157
3QC H331 H H 0.000 -3.010 -5.044 1.222
3QC C1 C CR6 0.000 -3.673 -2.164 0.768
3QC C17 C CR6 0.000 -4.678 1.195 -0.308
3QC C19 C CR16 0.000 -4.830 1.966 -1.445
3QC H19 H H 0.000 -4.165 1.826 -2.288
3QC C23 C CR16 0.000 -5.521 1.380 0.771
3QC H23 H H 0.000 -5.398 0.777 1.663
3QC C22 C CR16 0.000 -6.522 2.332 0.715
3QC H22 H H 0.000 -7.181 2.475 1.563
3QC C21 C CR16 0.000 -6.682 3.102 -0.421
3QC H21 H H 0.000 -7.466 3.848 -0.465
3QC C20 C CR6 0.000 -5.836 2.919 -1.506
3QC O28 O OH1 0.000 -5.991 3.675 -2.625
3QC H28 H H 0.000 -5.455 4.476 -2.549
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
3QC O48 n/a C38 START
3QC C38 O48 N3 .
3QC N39 C38 C40 .
3QC C44 N39 H441 .
3QC H443 C44 . .
3QC H442 C44 . .
3QC H441 C44 . .
3QC C40 N39 H401 .
3QC H403 C40 . .
3QC H402 C40 . .
3QC H401 C40 . .
3QC N3 C38 C4 .
3QC C2 N3 H21A .
3QC H22A C2 . .
3QC H21A C2 . .
3QC C4 N3 C5 .
3QC H41 C4 . .
3QC H42 C4 . .
3QC C5 C4 C17 .
3QC H5 C5 . .
3QC C6 C5 C1 .
3QC C11 C6 C12 .
3QC H11 C11 . .
3QC C12 C11 C13 .
3QC H12 C12 . .
3QC C13 C12 C14 .
3QC C29 C13 H291 .
3QC H293 C29 . .
3QC H292 C29 . .
3QC H291 C29 . .
3QC C14 C13 C33 .
3QC C33 C14 H331 .
3QC H333 C33 . .
3QC H332 C33 . .
3QC H331 C33 . .
3QC C1 C6 . .
3QC C17 C5 C23 .
3QC C19 C17 H19 .
3QC H19 C19 . .
3QC C23 C17 C22 .
3QC H23 C23 . .
3QC C22 C23 C21 .
3QC H22 C22 . .
3QC C21 C22 C20 .
3QC H21 C21 . .
3QC C20 C21 O28 .
3QC O28 C20 H28 .
3QC H28 O28 . END
3QC C1 C2 . ADD
3QC C1 C14 . ADD
3QC C19 C20 . 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
3QC C1 C2 single 1.511 0.020
3QC C1 C14 single 1.487 0.020
3QC C1 C6 double 1.487 0.020
3QC C2 N3 single 1.455 0.020
3QC H21A C2 single 1.092 0.020
3QC H22A C2 single 1.092 0.020
3QC C12 C11 double 1.390 0.020
3QC C11 C6 single 1.390 0.020
3QC H11 C11 single 1.083 0.020
3QC C13 C12 single 1.390 0.020
3QC H12 C12 single 1.083 0.020
3QC C14 C13 double 1.487 0.020
3QC C29 C13 single 1.506 0.020
3QC C33 C14 single 1.506 0.020
3QC C19 C20 single 1.390 0.020
3QC C19 C17 double 1.390 0.020
3QC H19 C19 single 1.083 0.020
3QC C20 C21 double 1.390 0.020
3QC O28 C20 single 1.362 0.020
3QC C21 C22 single 1.390 0.020
3QC H21 C21 single 1.083 0.020
3QC C22 C23 double 1.390 0.020
3QC H22 C22 single 1.083 0.020
3QC H28 O28 single 0.967 0.020
3QC H331 C33 single 1.059 0.020
3QC H332 C33 single 1.059 0.020
3QC H333 C33 single 1.059 0.020
3QC C4 N3 single 1.455 0.020
3QC N3 C38 single 1.330 0.020
3QC C5 C4 single 1.524 0.020
3QC H41 C4 single 1.092 0.020
3QC H42 C4 single 1.092 0.020
3QC C6 C5 single 1.480 0.020
3QC C17 C5 single 1.480 0.020
3QC H5 C5 single 1.099 0.020
3QC C23 C17 single 1.390 0.020
3QC H23 C23 single 1.083 0.020
3QC H291 C29 single 1.059 0.020
3QC H292 C29 single 1.059 0.020
3QC H293 C29 single 1.059 0.020
3QC N39 C38 single 1.330 0.020
3QC C38 O48 double 1.220 0.020
3QC C40 N39 single 1.455 0.020
3QC C44 N39 single 1.455 0.020
3QC H401 C40 single 1.059 0.020
3QC H402 C40 single 1.059 0.020
3QC H403 C40 single 1.059 0.020
3QC H441 C44 single 1.059 0.020
3QC H442 C44 single 1.059 0.020
3QC H443 C44 single 1.059 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
3QC O48 C38 N39 123.000 3.000
3QC O48 C38 N3 123.000 3.000
3QC N39 C38 N3 120.000 3.000
3QC C38 N39 C44 127.000 3.000
3QC C38 N39 C40 127.000 3.000
3QC C44 N39 C40 120.000 3.000
3QC N39 C44 H443 109.470 3.000
3QC N39 C44 H442 109.470 3.000
3QC N39 C44 H441 109.470 3.000
3QC H443 C44 H442 109.470 3.000
3QC H443 C44 H441 109.470 3.000
3QC H442 C44 H441 109.470 3.000
3QC N39 C40 H403 109.470 3.000
3QC N39 C40 H402 109.470 3.000
3QC N39 C40 H401 109.470 3.000
3QC H403 C40 H402 109.470 3.000
3QC H403 C40 H401 109.470 3.000
3QC H402 C40 H401 109.470 3.000
3QC C38 N3 C2 127.000 3.000
3QC C38 N3 C4 127.000 3.000
3QC C2 N3 C4 120.000 3.000
3QC N3 C2 H22A 109.470 3.000
3QC N3 C2 H21A 109.470 3.000
3QC N3 C2 C1 109.470 3.000
3QC H22A C2 H21A 107.900 3.000
3QC H22A C2 C1 109.470 3.000
3QC H21A C2 C1 109.470 3.000
3QC N3 C4 H41 109.470 3.000
3QC N3 C4 H42 109.470 3.000
3QC N3 C4 C5 105.000 3.000
3QC H41 C4 H42 107.900 3.000
3QC H41 C4 C5 109.470 3.000
3QC H42 C4 C5 109.470 3.000
3QC C4 C5 H5 108.340 3.000
3QC C4 C5 C6 109.470 3.000
3QC C4 C5 C17 109.470 3.000
3QC H5 C5 C6 109.470 3.000
3QC H5 C5 C17 109.470 3.000
3QC C6 C5 C17 109.500 3.000
3QC C5 C6 C11 120.000 3.000
3QC C5 C6 C1 120.000 3.000
3QC C11 C6 C1 120.000 3.000
3QC C6 C11 H11 120.000 3.000
3QC C6 C11 C12 120.000 3.000
3QC H11 C11 C12 120.000 3.000
3QC C11 C12 H12 120.000 3.000
3QC C11 C12 C13 120.000 3.000
3QC H12 C12 C13 120.000 3.000
3QC C12 C13 C29 120.000 3.000
3QC C12 C13 C14 120.000 3.000
3QC C29 C13 C14 120.000 3.000
3QC C13 C29 H293 109.470 3.000
3QC C13 C29 H292 109.470 3.000
3QC C13 C29 H291 109.470 3.000
3QC H293 C29 H292 109.470 3.000
3QC H293 C29 H291 109.470 3.000
3QC H292 C29 H291 109.470 3.000
3QC C13 C14 C33 120.000 3.000
3QC C13 C14 C1 120.000 3.000
3QC C33 C14 C1 120.000 3.000
3QC C14 C33 H333 109.470 3.000
3QC C14 C33 H332 109.470 3.000
3QC C14 C33 H331 109.470 3.000
3QC H333 C33 H332 109.470 3.000
3QC H333 C33 H331 109.470 3.000
3QC H332 C33 H331 109.470 3.000
3QC C6 C1 C2 120.000 3.000
3QC C6 C1 C14 120.000 3.000
3QC C2 C1 C14 120.000 3.000
3QC C5 C17 C19 120.000 3.000
3QC C5 C17 C23 120.000 3.000
3QC C19 C17 C23 120.000 3.000
3QC C17 C19 H19 120.000 3.000
3QC C17 C19 C20 120.000 3.000
3QC H19 C19 C20 120.000 3.000
3QC C17 C23 H23 120.000 3.000
3QC C17 C23 C22 120.000 3.000
3QC H23 C23 C22 120.000 3.000
3QC C23 C22 H22 120.000 3.000
3QC C23 C22 C21 120.000 3.000
3QC H22 C22 C21 120.000 3.000
3QC C22 C21 H21 120.000 3.000
3QC C22 C21 C20 120.000 3.000
3QC H21 C21 C20 120.000 3.000
3QC C21 C20 O28 120.000 3.000
3QC C21 C20 C19 120.000 3.000
3QC O28 C20 C19 120.000 3.000
3QC C20 O28 H28 109.470 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
3QC CONST_1 O48 C38 N39 C40 0.000 0.000 0
3QC var_1 C38 N39 C44 H441 -35.477 20.000 1
3QC var_2 C38 N39 C40 H401 179.967 20.000 1
3QC CONST_2 O48 C38 N3 C4 0.000 0.000 0
3QC var_3 C38 N3 C2 C1 -150.000 20.000 1
3QC var_4 C38 N3 C4 C5 120.000 20.000 1
3QC var_5 N3 C4 C5 C17 180.000 20.000 3
3QC var_6 C4 C5 C6 C1 -30.000 20.000 1
3QC CONST_3 C5 C6 C11 C12 180.000 0.000 0
3QC CONST_4 C6 C11 C12 C13 0.000 0.000 0
3QC CONST_5 C11 C12 C13 C14 0.000 0.000 0
3QC var_7 C12 C13 C29 H291 89.973 20.000 1
3QC CONST_6 C12 C13 C14 C33 180.000 0.000 0
3QC var_8 C13 C14 C33 H331 90.005 20.000 1
3QC CONST_7 C5 C6 C1 C2 0.000 0.000 0
3QC var_9 C6 C1 C2 N3 0.000 20.000 2
3QC CONST_8 C6 C1 C14 C13 0.000 0.000 0
3QC var_10 C4 C5 C17 C23 -60.022 20.000 1
3QC CONST_9 C5 C17 C19 C20 180.000 0.000 0
3QC CONST_10 C17 C19 C20 C21 0.000 0.000 0
3QC CONST_11 C5 C17 C23 C22 180.000 0.000 0
3QC CONST_12 C17 C23 C22 C21 0.000 0.000 0
3QC CONST_13 C23 C22 C21 C20 0.000 0.000 0
3QC CONST_14 C22 C21 C20 O28 180.000 0.000 0
3QC var_11 C21 C20 O28 H28 90.042 20.000 1
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
3QC chir_01 C5 C4 C6 C17 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
3QC plan-1 C1 0.020
3QC plan-1 C2 0.020
3QC plan-1 C14 0.020
3QC plan-1 C6 0.020
3QC plan-1 C11 0.020
3QC plan-1 C12 0.020
3QC plan-1 C13 0.020
3QC plan-1 H11 0.020
3QC plan-1 H12 0.020
3QC plan-1 C29 0.020
3QC plan-1 C33 0.020
3QC plan-1 C5 0.020
3QC plan-2 C19 0.020
3QC plan-2 C20 0.020
3QC plan-2 C17 0.020
3QC plan-2 H19 0.020
3QC plan-2 C21 0.020
3QC plan-2 C22 0.020
3QC plan-2 C23 0.020
3QC plan-2 O28 0.020
3QC plan-2 H21 0.020
3QC plan-2 H22 0.020
3QC plan-2 C5 0.020
3QC plan-2 H23 0.020
3QC plan-3 N3 0.020
3QC plan-3 C2 0.020
3QC plan-3 C4 0.020
3QC plan-3 C38 0.020
3QC plan-4 C38 0.020
3QC plan-4 N3 0.020
3QC plan-4 N39 0.020
3QC plan-4 O48 0.020
3QC plan-5 N39 0.020
3QC plan-5 C38 0.020
3QC plan-5 C40 0.020
3QC plan-5 C44 0.020
# ------------------------------------------------------
|
