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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
PYQ PYQ 'PYROQUILON ' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYQ
#
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
PYQ O10 O O 0.000 0.000 0.000 0.000
PYQ C9 C C 0.000 -1.006 -0.181 0.653
PYQ C11 C CH2 0.000 -0.923 -0.551 2.115
PYQ H111 H H 0.000 0.076 -0.287 2.469
PYQ H112 H H 0.000 -1.061 -1.631 2.193
PYQ C12 C CH2 0.000 -1.970 0.161 2.965
PYQ H122 H H 0.000 -1.668 1.203 3.089
PYQ H121 H H 0.000 -2.012 -0.323 3.943
PYQ C2 C CR6 0.000 -3.326 0.104 2.318
PYQ N8 N N 0.000 -2.228 -0.055 0.095
PYQ C3 C CR6 0.000 -3.356 0.023 0.926
PYQ C7 C CH2 0.000 -2.656 -0.003 -1.294
PYQ H71 H H 0.000 -2.326 -0.886 -1.846
PYQ H72 H H 0.000 -2.287 0.895 -1.793
PYQ C6 C CH2 0.000 -4.198 0.029 -1.247
PYQ H61 H H 0.000 -4.636 -0.855 -1.715
PYQ H62 H H 0.000 -4.599 0.927 -1.722
PYQ C5 C CR6 0.000 -4.539 0.042 0.225
PYQ C13 C CR16 0.000 -5.728 0.074 0.928
PYQ H131 H H 0.000 -6.672 0.074 0.397
PYQ C14 C CR16 0.000 -5.709 0.107 2.311
PYQ H141 H H 0.000 -6.645 0.117 2.857
PYQ C1 C CR16 0.000 -4.511 0.127 3.011
PYQ H11 H H 0.000 -4.511 0.161 4.093
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
PYQ O10 n/a C9 START
PYQ C9 O10 N8 .
PYQ C11 C9 C12 .
PYQ H111 C11 . .
PYQ H112 C11 . .
PYQ C12 C11 C2 .
PYQ H122 C12 . .
PYQ H121 C12 . .
PYQ C2 C12 . .
PYQ N8 C9 C7 .
PYQ C3 N8 . .
PYQ C7 N8 C6 .
PYQ H71 C7 . .
PYQ H72 C7 . .
PYQ C6 C7 C5 .
PYQ H61 C6 . .
PYQ H62 C6 . .
PYQ C5 C6 C13 .
PYQ C13 C5 C14 .
PYQ H131 C13 . .
PYQ C14 C13 C1 .
PYQ H141 C14 . .
PYQ C1 C14 H11 .
PYQ H11 C1 . END
PYQ C1 C2 . ADD
PYQ C2 C3 . ADD
PYQ C3 C5 . 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
PYQ C1 C2 double 1.390 0.020
PYQ C1 C14 single 1.390 0.020
PYQ H11 C1 single 1.083 0.020
PYQ C2 C3 single 1.487 0.020
PYQ C2 C12 single 1.511 0.020
PYQ C3 C5 double 1.487 0.020
PYQ C3 N8 single 1.400 0.020
PYQ C5 C6 single 1.511 0.020
PYQ C13 C5 single 1.390 0.020
PYQ C6 C7 single 1.524 0.020
PYQ H61 C6 single 1.092 0.020
PYQ H62 C6 single 1.092 0.020
PYQ C7 N8 single 1.455 0.020
PYQ H71 C7 single 1.092 0.020
PYQ H72 C7 single 1.092 0.020
PYQ N8 C9 single 1.330 0.020
PYQ C9 O10 double 1.220 0.020
PYQ C11 C9 single 1.510 0.020
PYQ C12 C11 single 1.524 0.020
PYQ H111 C11 single 1.092 0.020
PYQ H112 C11 single 1.092 0.020
PYQ H121 C12 single 1.092 0.020
PYQ H122 C12 single 1.092 0.020
PYQ C14 C13 double 1.390 0.020
PYQ H131 C13 single 1.083 0.020
PYQ H141 C14 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
PYQ O10 C9 C11 120.500 3.000
PYQ O10 C9 N8 123.000 3.000
PYQ C11 C9 N8 116.500 3.000
PYQ C9 C11 H111 109.470 3.000
PYQ C9 C11 H112 109.470 3.000
PYQ C9 C11 C12 109.470 3.000
PYQ H111 C11 H112 107.900 3.000
PYQ H111 C11 C12 109.470 3.000
PYQ H112 C11 C12 109.470 3.000
PYQ C11 C12 H122 109.470 3.000
PYQ C11 C12 H121 109.470 3.000
PYQ C11 C12 C2 109.470 3.000
PYQ H122 C12 H121 107.900 3.000
PYQ H122 C12 C2 109.470 3.000
PYQ H121 C12 C2 109.470 3.000
PYQ C12 C2 C1 120.000 3.000
PYQ C12 C2 C3 120.000 3.000
PYQ C1 C2 C3 120.000 3.000
PYQ C9 N8 C3 120.000 3.000
PYQ C9 N8 C7 127.000 3.000
PYQ C3 N8 C7 120.000 3.000
PYQ N8 C3 C2 120.000 3.000
PYQ N8 C3 C5 120.000 3.000
PYQ C2 C3 C5 120.000 3.000
PYQ N8 C7 H71 109.470 3.000
PYQ N8 C7 H72 109.470 3.000
PYQ N8 C7 C6 105.000 3.000
PYQ H71 C7 H72 107.900 3.000
PYQ H71 C7 C6 109.470 3.000
PYQ H72 C7 C6 109.470 3.000
PYQ C7 C6 H61 109.470 3.000
PYQ C7 C6 H62 109.470 3.000
PYQ C7 C6 C5 109.470 3.000
PYQ H61 C6 H62 107.900 3.000
PYQ H61 C6 C5 109.470 3.000
PYQ H62 C6 C5 109.470 3.000
PYQ C6 C5 C13 120.000 3.000
PYQ C6 C5 C3 120.000 3.000
PYQ C13 C5 C3 120.000 3.000
PYQ C5 C13 H131 120.000 3.000
PYQ C5 C13 C14 120.000 3.000
PYQ H131 C13 C14 120.000 3.000
PYQ C13 C14 H141 120.000 3.000
PYQ C13 C14 C1 120.000 3.000
PYQ H141 C14 C1 120.000 3.000
PYQ C14 C1 H11 120.000 3.000
PYQ C14 C1 C2 120.000 3.000
PYQ H11 C1 C2 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
PYQ var_1 O10 C9 C11 C12 150.000 20.000 3
PYQ var_2 C9 C11 C12 C2 60.000 20.000 3
PYQ var_3 C11 C12 C2 C1 150.000 20.000 2
PYQ CONST_1 C12 C2 C3 N8 0.000 0.000 0
PYQ CONST_2 O10 C9 N8 C7 30.000 0.000 0
PYQ var_4 C9 N8 C3 C2 0.000 20.000 1
PYQ CONST_3 N8 C3 C5 C6 0.000 0.000 0
PYQ var_5 C9 N8 C7 C6 180.000 20.000 1
PYQ var_6 N8 C7 C6 C5 0.000 20.000 3
PYQ var_7 C7 C6 C5 C13 180.000 20.000 2
PYQ CONST_4 C6 C5 C13 C14 180.000 0.000 0
PYQ CONST_5 C5 C13 C14 C1 0.000 0.000 0
PYQ CONST_6 C13 C14 C1 C2 0.000 0.000 0
PYQ CONST_7 C14 C1 C2 C12 180.000 0.000 0
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
PYQ plan-1 C1 0.020
PYQ plan-1 C2 0.020
PYQ plan-1 C14 0.020
PYQ plan-1 H11 0.020
PYQ plan-1 C3 0.020
PYQ plan-1 C5 0.020
PYQ plan-1 C13 0.020
PYQ plan-1 C12 0.020
PYQ plan-1 N8 0.020
PYQ plan-1 C6 0.020
PYQ plan-1 H131 0.020
PYQ plan-1 H141 0.020
PYQ plan-2 N8 0.020
PYQ plan-2 C3 0.020
PYQ plan-2 C7 0.020
PYQ plan-2 C9 0.020
PYQ plan-3 C9 0.020
PYQ plan-3 N8 0.020
PYQ plan-3 O10 0.020
PYQ plan-3 C11 0.020
# ------------------------------------------------------
|
