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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
L5G L5G '7-methoxy-4-[(6-phenyl[1,2,4]triazol' non-polymer 46 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L5G
#
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
L5G C22 C CH3 0.000 0.000 0.000 0.000
L5G H22 H H 0.000 -0.563 -0.708 -0.551
L5G H22A H H 0.000 -0.121 0.960 -0.431
L5G H22B H H 0.000 1.024 -0.270 -0.022
L5G O2 O O2 0.000 -0.457 0.024 1.353
L5G C19 C CR6 0.000 -1.759 0.354 1.559
L5G C18 C CR16 0.000 -2.257 0.394 2.840
L5G H18 H H 0.000 -1.614 0.164 3.681
L5G C20 C CR16 0.000 -2.578 0.648 0.464
L5G H20 H H 0.000 -2.167 0.610 -0.537
L5G C21 C CR16 0.000 -3.885 0.982 0.642
L5G H21 H H 0.000 -4.508 1.210 -0.214
L5G C16 C CR66 0.000 -4.423 1.031 1.938
L5G C17 C CR66 0.000 -3.602 0.735 3.053
L5G N5 N NRD6 0.000 -4.113 0.781 4.289
L5G C15 C CR16 0.000 -5.368 1.097 4.504
L5G H15 H H 0.000 -5.739 1.122 5.521
L5G C14 C CR16 0.000 -6.235 1.402 3.462
L5G H14 H H 0.000 -7.266 1.659 3.670
L5G C13 C CR6 0.000 -5.775 1.374 2.156
L5G O1 O O2 0.000 -6.597 1.671 1.120
L5G C12 C CH2 0.000 -7.950 2.006 1.439
L5G H12 H H 0.000 -7.963 2.884 2.088
L5G H12A H H 0.000 -8.420 1.166 1.956
L5G C11 C CR5 0.000 -8.707 2.304 0.171
L5G N4 N NRD5 0.000 -8.825 3.476 -0.401
L5G N3 N NRD5 0.000 -9.537 3.380 -1.469
L5G N2 N NR56 0.000 -9.386 1.410 -0.581
L5G N1 N NRD6 0.000 -9.616 0.036 -0.480
L5G C10 C CR56 0.000 -9.913 2.122 -1.631
L5G C9 C CR16 0.000 -10.685 1.453 -2.601
L5G H9 H H 0.000 -11.109 1.998 -3.436
L5G C8 C CR16 0.000 -10.893 0.116 -2.476
L5G H8 H H 0.000 -11.484 -0.411 -3.214
L5G C7 C CR6 0.000 -10.338 -0.587 -1.385
L5G C4 C CR6 0.000 -10.570 -2.047 -1.259
L5G C3 C CR16 0.000 -11.328 -2.719 -2.215
L5G H3 H H 0.000 -11.752 -2.176 -3.051
L5G C2 C CR16 0.000 -11.538 -4.078 -2.097
L5G H2 H H 0.000 -12.121 -4.602 -2.844
L5G C1 C CR16 0.000 -11.004 -4.771 -1.025
L5G H1 H H 0.000 -11.179 -5.836 -0.929
L5G C6 C CR16 0.000 -10.248 -4.109 -0.074
L5G H6 H H 0.000 -9.828 -4.657 0.760
L5G C5 C CR16 0.000 -10.028 -2.751 -0.186
L5G H5 H H 0.000 -9.434 -2.235 0.558
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
L5G C22 n/a O2 START
L5G H22 C22 . .
L5G H22A C22 . .
L5G H22B C22 . .
L5G O2 C22 C19 .
L5G C19 O2 C20 .
L5G C18 C19 H18 .
L5G H18 C18 . .
L5G C20 C19 C21 .
L5G H20 C20 . .
L5G C21 C20 C16 .
L5G H21 C21 . .
L5G C16 C21 C17 .
L5G C17 C16 N5 .
L5G N5 C17 C15 .
L5G C15 N5 C14 .
L5G H15 C15 . .
L5G C14 C15 C13 .
L5G H14 C14 . .
L5G C13 C14 O1 .
L5G O1 C13 C12 .
L5G C12 O1 C11 .
L5G H12 C12 . .
L5G H12A C12 . .
L5G C11 C12 N2 .
L5G N4 C11 N3 .
L5G N3 N4 . .
L5G N2 C11 C10 .
L5G N1 N2 . .
L5G C10 N2 C9 .
L5G C9 C10 C8 .
L5G H9 C9 . .
L5G C8 C9 C7 .
L5G H8 C8 . .
L5G C7 C8 C4 .
L5G C4 C7 C3 .
L5G C3 C4 C2 .
L5G H3 C3 . .
L5G C2 C3 C1 .
L5G H2 C2 . .
L5G C1 C2 C6 .
L5G H1 C1 . .
L5G C6 C1 C5 .
L5G H6 C6 . .
L5G C5 C6 H5 .
L5G H5 C5 . END
L5G N1 C7 . ADD
L5G N3 C10 . ADD
L5G C4 C5 . ADD
L5G C13 C16 . ADD
L5G C17 C18 . 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
L5G N1 C7 double 1.350 0.020
L5G N1 N2 single 1.400 0.020
L5G N3 C10 double 1.350 0.020
L5G N3 N4 single 1.404 0.020
L5G C4 C5 double 1.390 0.020
L5G C4 C7 single 1.487 0.020
L5G C3 C4 single 1.390 0.020
L5G C5 C6 single 1.390 0.020
L5G C6 C1 double 1.390 0.020
L5G C7 C8 single 1.390 0.020
L5G C8 C9 double 1.390 0.020
L5G C10 N2 single 1.337 0.020
L5G C9 C10 single 1.390 0.020
L5G C13 C16 double 1.490 0.020
L5G C13 C14 single 1.390 0.020
L5G O1 C13 single 1.370 0.020
L5G C15 N5 single 1.337 0.020
L5G C14 C15 double 1.390 0.020
L5G C17 C18 single 1.390 0.020
L5G C17 C16 single 1.490 0.020
L5G N5 C17 double 1.350 0.020
L5G C21 C20 double 1.390 0.020
L5G C20 C19 single 1.390 0.020
L5G C16 C21 single 1.390 0.020
L5G O2 C22 single 1.426 0.020
L5G C19 O2 single 1.370 0.020
L5G C18 C19 double 1.390 0.020
L5G C12 O1 single 1.426 0.020
L5G C11 C12 single 1.510 0.020
L5G N2 C11 single 1.337 0.020
L5G N4 C11 double 1.350 0.020
L5G C2 C3 double 1.390 0.020
L5G C1 C2 single 1.390 0.020
L5G H5 C5 single 1.083 0.020
L5G H6 C6 single 1.083 0.020
L5G H8 C8 single 1.083 0.020
L5G H15 C15 single 1.083 0.020
L5G H20 C20 single 1.083 0.020
L5G H21 C21 single 1.083 0.020
L5G H22 C22 single 1.059 0.020
L5G H22A C22 single 1.059 0.020
L5G H22B C22 single 1.059 0.020
L5G H18 C18 single 1.083 0.020
L5G H14 C14 single 1.083 0.020
L5G H12 C12 single 1.092 0.020
L5G H12A C12 single 1.092 0.020
L5G H9 C9 single 1.083 0.020
L5G H3 C3 single 1.083 0.020
L5G H2 C2 single 1.083 0.020
L5G H1 C1 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
L5G H22 C22 H22A 109.470 3.000
L5G H22 C22 H22B 109.470 3.000
L5G H22A C22 H22B 109.470 3.000
L5G H22 C22 O2 109.470 3.000
L5G H22A C22 O2 109.470 3.000
L5G H22B C22 O2 109.470 3.000
L5G C22 O2 C19 120.000 3.000
L5G O2 C19 C18 120.000 3.000
L5G O2 C19 C20 120.000 3.000
L5G C18 C19 C20 120.000 3.000
L5G C19 C18 H18 120.000 3.000
L5G C19 C18 C17 120.000 3.000
L5G H18 C18 C17 120.000 3.000
L5G C19 C20 H20 120.000 3.000
L5G C19 C20 C21 120.000 3.000
L5G H20 C20 C21 120.000 3.000
L5G C20 C21 H21 120.000 3.000
L5G C20 C21 C16 120.000 3.000
L5G H21 C21 C16 120.000 3.000
L5G C21 C16 C17 120.000 3.000
L5G C21 C16 C13 120.000 3.000
L5G C17 C16 C13 120.000 3.000
L5G C16 C17 N5 120.000 3.000
L5G C16 C17 C18 120.000 3.000
L5G N5 C17 C18 120.000 3.000
L5G C17 N5 C15 120.000 3.000
L5G N5 C15 H15 120.000 3.000
L5G N5 C15 C14 120.000 3.000
L5G H15 C15 C14 120.000 3.000
L5G C15 C14 H14 120.000 3.000
L5G C15 C14 C13 120.000 3.000
L5G H14 C14 C13 120.000 3.000
L5G C14 C13 O1 120.000 3.000
L5G C14 C13 C16 120.000 3.000
L5G O1 C13 C16 120.000 3.000
L5G C13 O1 C12 120.000 3.000
L5G O1 C12 H12 109.470 3.000
L5G O1 C12 H12A 109.470 3.000
L5G O1 C12 C11 109.500 3.000
L5G H12 C12 H12A 107.900 3.000
L5G H12 C12 C11 109.470 3.000
L5G H12A C12 C11 109.470 3.000
L5G C12 C11 N4 126.000 3.000
L5G C12 C11 N2 126.000 3.000
L5G N4 C11 N2 108.000 3.000
L5G C11 N4 N3 108.000 3.000
L5G N4 N3 C10 108.000 3.000
L5G C11 N2 N1 120.000 3.000
L5G C11 N2 C10 108.000 3.000
L5G N1 N2 C10 120.000 3.000
L5G N2 N1 C7 120.000 3.000
L5G N2 C10 C9 120.000 3.000
L5G N2 C10 N3 108.000 3.000
L5G C9 C10 N3 132.000 3.000
L5G C10 C9 H9 120.000 3.000
L5G C10 C9 C8 120.000 3.000
L5G H9 C9 C8 120.000 3.000
L5G C9 C8 H8 120.000 3.000
L5G C9 C8 C7 120.000 3.000
L5G H8 C8 C7 120.000 3.000
L5G C8 C7 C4 120.000 3.000
L5G C8 C7 N1 120.000 3.000
L5G C4 C7 N1 120.000 3.000
L5G C7 C4 C3 120.000 3.000
L5G C7 C4 C5 120.000 3.000
L5G C3 C4 C5 120.000 3.000
L5G C4 C3 H3 120.000 3.000
L5G C4 C3 C2 120.000 3.000
L5G H3 C3 C2 120.000 3.000
L5G C3 C2 H2 120.000 3.000
L5G C3 C2 C1 120.000 3.000
L5G H2 C2 C1 120.000 3.000
L5G C2 C1 H1 120.000 3.000
L5G C2 C1 C6 120.000 3.000
L5G H1 C1 C6 120.000 3.000
L5G C1 C6 H6 120.000 3.000
L5G C1 C6 C5 120.000 3.000
L5G H6 C6 C5 120.000 3.000
L5G C6 C5 H5 120.000 3.000
L5G C6 C5 C4 120.000 3.000
L5G H5 C5 C4 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
L5G var_1 H22B C22 O2 C19 -179.987 20.000 1
L5G var_2 C22 O2 C19 C20 0.028 20.000 1
L5G CONST_1 O2 C19 C18 C17 180.000 0.000 0
L5G CONST_2 O2 C19 C20 C21 180.000 0.000 0
L5G CONST_3 C19 C20 C21 C16 0.000 0.000 0
L5G CONST_4 C20 C21 C16 C17 0.000 0.000 0
L5G CONST_5 C21 C16 C17 N5 180.000 0.000 0
L5G CONST_6 C16 C17 C18 C19 0.000 0.000 0
L5G CONST_7 C16 C17 N5 C15 0.000 0.000 0
L5G CONST_8 C17 N5 C15 C14 0.000 0.000 0
L5G CONST_9 N5 C15 C14 C13 0.000 0.000 0
L5G CONST_10 C15 C14 C13 O1 180.000 0.000 0
L5G CONST_11 C14 C13 C16 C21 180.000 0.000 0
L5G var_3 C14 C13 O1 C12 -0.198 20.000 1
L5G var_4 C13 O1 C12 C11 179.933 20.000 1
L5G var_5 O1 C12 C11 N2 89.989 20.000 2
L5G CONST_12 C12 C11 N4 N3 180.000 0.000 0
L5G CONST_13 C11 N4 N3 C10 0.000 0.000 0
L5G CONST_14 N4 N3 C10 N2 0.000 0.000 0
L5G CONST_15 C12 C11 N2 C10 180.000 0.000 0
L5G CONST_16 C11 N2 N1 C7 180.000 0.000 0
L5G CONST_17 N2 N1 C7 C8 0.000 0.000 0
L5G CONST_18 C11 N2 C10 C9 180.000 0.000 0
L5G CONST_19 N2 C10 C9 C8 0.000 0.000 0
L5G CONST_20 C10 C9 C8 C7 0.000 0.000 0
L5G CONST_21 C9 C8 C7 C4 180.000 0.000 0
L5G CONST_22 C8 C7 C4 C3 0.000 0.000 0
L5G CONST_23 C7 C4 C5 C6 180.000 0.000 0
L5G CONST_24 C7 C4 C3 C2 180.000 0.000 0
L5G CONST_25 C4 C3 C2 C1 0.000 0.000 0
L5G CONST_26 C3 C2 C1 C6 0.000 0.000 0
L5G CONST_27 C2 C1 C6 C5 0.000 0.000 0
L5G CONST_28 C1 C6 C5 C4 0.000 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
L5G plan-1 N1 0.020
L5G plan-1 C7 0.020
L5G plan-1 N2 0.020
L5G plan-1 C8 0.020
L5G plan-1 C9 0.020
L5G plan-1 C4 0.020
L5G plan-1 H8 0.020
L5G plan-1 C10 0.020
L5G plan-1 C11 0.020
L5G plan-1 H9 0.020
L5G plan-1 N3 0.020
L5G plan-1 N4 0.020
L5G plan-1 C12 0.020
L5G plan-2 C4 0.020
L5G plan-2 C5 0.020
L5G plan-2 C7 0.020
L5G plan-2 C3 0.020
L5G plan-2 C6 0.020
L5G plan-2 C2 0.020
L5G plan-2 C1 0.020
L5G plan-2 H5 0.020
L5G plan-2 H6 0.020
L5G plan-2 H3 0.020
L5G plan-2 H2 0.020
L5G plan-2 H1 0.020
L5G plan-3 C13 0.020
L5G plan-3 C16 0.020
L5G plan-3 C14 0.020
L5G plan-3 O1 0.020
L5G plan-3 C15 0.020
L5G plan-3 N5 0.020
L5G plan-3 H15 0.020
L5G plan-3 C17 0.020
L5G plan-3 C21 0.020
L5G plan-3 H14 0.020
L5G plan-3 C20 0.020
L5G plan-3 C19 0.020
L5G plan-3 C18 0.020
L5G plan-3 H20 0.020
L5G plan-3 H21 0.020
L5G plan-3 O2 0.020
L5G plan-3 H18 0.020
# ------------------------------------------------------
|
