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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
MAQ MAQ '2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAQ
#
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
MAQ O1 O O 0.000 0.000 0.000 0.000
MAQ C7 C CR6 0.000 -1.050 0.000 0.620
MAQ N1 N NRD6 0.000 -1.057 0.000 1.960
MAQ C8 C CR6 0.000 -2.180 0.000 2.646
MAQ N2 N NH2 0.000 -2.110 0.000 4.011
MAQ H22 H H 0.000 -2.957 0.000 4.565
MAQ H21 H H 0.000 -1.210 0.000 4.475
MAQ N3 N NR16 0.000 -3.406 0.000 2.060
MAQ H3 H H 0.000 -4.262 -0.003 2.650
MAQ C4 C CR66 0.000 -2.345 0.000 -0.088
MAQ C3 C CR66 0.000 -3.520 0.004 0.682
MAQ C2 C CR6 0.000 -4.755 0.000 0.051
MAQ C9 C CH3 0.000 -6.022 0.000 0.866
MAQ H93 H H 0.000 -5.850 0.499 1.784
MAQ H92 H H 0.000 -6.787 0.499 0.330
MAQ H91 H H 0.000 -6.319 -0.998 1.057
MAQ C5 C CR16 0.000 -2.423 0.000 -1.478
MAQ H5 H H 0.000 -1.520 0.000 -2.076
MAQ C6 C CR16 0.000 -3.659 0.000 -2.088
MAQ H6 H H 0.000 -3.726 0.000 -3.169
MAQ C1 C CR16 0.000 -4.818 0.000 -1.328
MAQ H1 H H 0.000 -5.782 0.000 -1.820
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
MAQ O1 n/a C7 START
MAQ C7 O1 C4 .
MAQ N1 C7 C8 .
MAQ C8 N1 N3 .
MAQ N2 C8 H21 .
MAQ H22 N2 . .
MAQ H21 N2 . .
MAQ N3 C8 H3 .
MAQ H3 N3 . .
MAQ C4 C7 C5 .
MAQ C3 C4 C2 .
MAQ C2 C3 C9 .
MAQ C9 C2 H91 .
MAQ H93 C9 . .
MAQ H92 C9 . .
MAQ H91 C9 . .
MAQ C5 C4 C6 .
MAQ H5 C5 . .
MAQ C6 C5 C1 .
MAQ H6 C6 . .
MAQ C1 C6 H1 .
MAQ H1 C1 . END
MAQ C1 C2 . ADD
MAQ C3 N3 . 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
MAQ C1 C2 double 1.390 0.020
MAQ C1 C6 single 1.390 0.020
MAQ H1 C1 single 1.083 0.020
MAQ C9 C2 single 1.506 0.020
MAQ C2 C3 single 1.490 0.020
MAQ H91 C9 single 1.059 0.020
MAQ H92 C9 single 1.059 0.020
MAQ H93 C9 single 1.059 0.020
MAQ C3 N3 single 1.337 0.020
MAQ C3 C4 double 1.490 0.020
MAQ N3 C8 single 1.337 0.020
MAQ H3 N3 single 1.040 0.020
MAQ N2 C8 single 1.355 0.020
MAQ C8 N1 double 1.350 0.020
MAQ H21 N2 single 1.010 0.020
MAQ H22 N2 single 1.010 0.020
MAQ N1 C7 single 1.350 0.020
MAQ C7 O1 double 1.250 0.020
MAQ C4 C7 single 1.490 0.020
MAQ C5 C4 single 1.390 0.020
MAQ C6 C5 double 1.390 0.020
MAQ H5 C5 single 1.083 0.020
MAQ H6 C6 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
MAQ O1 C7 N1 120.000 3.000
MAQ O1 C7 C4 120.000 3.000
MAQ N1 C7 C4 120.000 3.000
MAQ C7 N1 C8 120.000 3.000
MAQ N1 C8 N2 120.000 3.000
MAQ N1 C8 N3 120.000 3.000
MAQ N2 C8 N3 120.000 3.000
MAQ C8 N2 H22 120.000 3.000
MAQ C8 N2 H21 120.000 3.000
MAQ H22 N2 H21 120.000 3.000
MAQ C8 N3 H3 120.000 3.000
MAQ C8 N3 C3 120.000 3.000
MAQ H3 N3 C3 120.000 3.000
MAQ C7 C4 C3 120.000 3.000
MAQ C7 C4 C5 120.000 3.000
MAQ C3 C4 C5 120.000 3.000
MAQ C4 C3 C2 120.000 3.000
MAQ C4 C3 N3 120.000 3.000
MAQ C2 C3 N3 120.000 3.000
MAQ C3 C2 C9 120.000 3.000
MAQ C3 C2 C1 120.000 3.000
MAQ C9 C2 C1 120.000 3.000
MAQ C2 C9 H93 109.470 3.000
MAQ C2 C9 H92 109.470 3.000
MAQ C2 C9 H91 109.470 3.000
MAQ H93 C9 H92 109.470 3.000
MAQ H93 C9 H91 109.470 3.000
MAQ H92 C9 H91 109.470 3.000
MAQ C4 C5 H5 120.000 3.000
MAQ C4 C5 C6 120.000 3.000
MAQ H5 C5 C6 120.000 3.000
MAQ C5 C6 H6 120.000 3.000
MAQ C5 C6 C1 120.000 3.000
MAQ H6 C6 C1 120.000 3.000
MAQ C6 C1 H1 120.000 3.000
MAQ C6 C1 C2 120.000 3.000
MAQ H1 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
MAQ CONST_1 O1 C7 N1 C8 180.000 0.000 0
MAQ CONST_2 C7 N1 C8 N3 0.000 0.000 0
MAQ CONST_3 N1 C8 N2 H21 0.000 0.000 0
MAQ CONST_4 N1 C8 N3 C3 0.000 0.000 0
MAQ CONST_5 O1 C7 C4 C5 0.000 0.000 0
MAQ CONST_6 C7 C4 C3 C2 180.000 0.000 0
MAQ CONST_7 C4 C3 N3 C8 0.000 0.000 0
MAQ CONST_8 C4 C3 C2 C9 180.000 0.000 0
MAQ var_1 C3 C2 C9 H91 -90.193 20.000 1
MAQ CONST_9 C7 C4 C5 C6 180.000 0.000 0
MAQ CONST_10 C4 C5 C6 C1 0.000 0.000 0
MAQ CONST_11 C5 C6 C1 C2 0.000 0.000 0
MAQ CONST_12 C6 C1 C2 C3 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
MAQ plan-1 C1 0.020
MAQ plan-1 C2 0.020
MAQ plan-1 C6 0.020
MAQ plan-1 H1 0.020
MAQ plan-1 C5 0.020
MAQ plan-1 C9 0.020
MAQ plan-1 C3 0.020
MAQ plan-1 N3 0.020
MAQ plan-1 C4 0.020
MAQ plan-1 C8 0.020
MAQ plan-1 N1 0.020
MAQ plan-1 C7 0.020
MAQ plan-1 H3 0.020
MAQ plan-1 N2 0.020
MAQ plan-1 O1 0.020
MAQ plan-1 H5 0.020
MAQ plan-1 H6 0.020
MAQ plan-1 H22 0.020
MAQ plan-1 H21 0.020
MAQ plan-2 N2 0.020
MAQ plan-2 C8 0.020
MAQ plan-2 H21 0.020
MAQ plan-2 H22 0.020
# ------------------------------------------------------
|
