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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
MX5 MX5 '{1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MX5
#
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
MX5 O8 O OC -0.500 0.000 0.000 0.000
MX5 C13 C C 0.000 -1.183 0.386 -0.127
MX5 O7 O OC -0.500 -1.722 0.387 -1.256
MX5 C12 C CH2 0.000 -1.958 0.851 1.078
MX5 H121 H H 0.000 -1.448 1.704 1.531
MX5 H122 H H 0.000 -2.021 0.039 1.805
MX5 N2 N N 0.000 -3.308 1.248 0.668
MX5 N20 N NH2 0.000 -3.556 2.538 0.296
MX5 H202 H H 0.000 -2.813 3.235 0.298
MX5 H201 H H 0.000 -4.490 2.828 0.009
MX5 C11 C C 0.000 -4.303 0.340 0.659
MX5 O6 O O 0.000 -4.082 -0.805 0.989
MX5 C10 C CH2 0.000 -5.691 0.749 0.236
MX5 H101 H H 0.000 -5.664 1.123 -0.789
MX5 H102 H H 0.000 -6.056 1.536 0.900
MX5 C9 C CH2 0.000 -6.625 -0.461 0.315
MX5 H9C1 H H 0.000 -6.650 -0.834 1.341
MX5 H9C2 H H 0.000 -6.258 -1.247 -0.348
MX5 C15 C C 0.000 -8.013 -0.053 -0.107
MX5 O4 O O 0.000 -8.219 1.076 -0.502
MX5 N3 N N 0.000 -9.025 -0.940 -0.045
MX5 C14 C CH2 0.000 -8.763 -2.349 0.282
MX5 H141 H H 0.000 -9.073 -2.563 1.307
MX5 H142 H H 0.000 -7.700 -2.572 0.171
MX5 C19 C CH2 0.000 -9.574 -3.214 -0.691
MX5 H191 H H 0.000 -9.361 -4.270 -0.512
MX5 H192 H H 0.000 -9.310 -2.960 -1.720
MX5 C2 C CH2 0.000 -11.062 -2.949 -0.466
MX5 H2C2 H H 0.000 -11.350 -3.353 0.507
MX5 H2C1 H H 0.000 -11.634 -3.449 -1.250
MX5 C7 C CR6 0.000 -10.345 -0.535 -0.285
MX5 C1 C CR6 0.000 -11.345 -1.470 -0.500
MX5 C24 C CR16 0.000 -10.640 0.822 -0.327
MX5 H24 H H 0.000 -9.856 1.551 -0.166
MX5 C4 C CR16 0.000 -11.932 1.241 -0.572
MX5 H4 H H 0.000 -12.162 2.299 -0.599
MX5 C5 C CR16 0.000 -12.931 0.309 -0.784
MX5 H5 H H 0.000 -13.945 0.638 -0.978
MX5 C6 C CR16 0.000 -12.639 -1.041 -0.748
MX5 H6 H H 0.000 -13.425 -1.767 -0.914
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
MX5 O8 n/a C13 START
MX5 C13 O8 C12 .
MX5 O7 C13 . .
MX5 C12 C13 N2 .
MX5 H121 C12 . .
MX5 H122 C12 . .
MX5 N2 C12 C11 .
MX5 N20 N2 H201 .
MX5 H202 N20 . .
MX5 H201 N20 . .
MX5 C11 N2 C10 .
MX5 O6 C11 . .
MX5 C10 C11 C9 .
MX5 H101 C10 . .
MX5 H102 C10 . .
MX5 C9 C10 C15 .
MX5 H9C1 C9 . .
MX5 H9C2 C9 . .
MX5 C15 C9 N3 .
MX5 O4 C15 . .
MX5 N3 C15 C7 .
MX5 C14 N3 C19 .
MX5 H141 C14 . .
MX5 H142 C14 . .
MX5 C19 C14 C2 .
MX5 H191 C19 . .
MX5 H192 C19 . .
MX5 C2 C19 H2C1 .
MX5 H2C2 C2 . .
MX5 H2C1 C2 . .
MX5 C7 N3 C24 .
MX5 C1 C7 . .
MX5 C24 C7 C4 .
MX5 H24 C24 . .
MX5 C4 C24 C5 .
MX5 H4 C4 . .
MX5 C5 C4 C6 .
MX5 H5 C5 . .
MX5 C6 C5 H6 .
MX5 H6 C6 . END
MX5 C1 C2 . ADD
MX5 C1 C6 . 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
MX5 C1 C2 single 1.511 0.020
MX5 C1 C6 double 1.390 0.020
MX5 C1 C7 single 1.487 0.020
MX5 C2 C19 single 1.524 0.020
MX5 H2C1 C2 single 1.092 0.020
MX5 H2C2 C2 single 1.092 0.020
MX5 N20 N2 single 1.320 0.020
MX5 H201 N20 single 1.010 0.020
MX5 H202 N20 single 1.010 0.020
MX5 C5 C4 double 1.390 0.020
MX5 C4 C24 single 1.390 0.020
MX5 H4 C4 single 1.083 0.020
MX5 C6 C5 single 1.390 0.020
MX5 H5 C5 single 1.083 0.020
MX5 H6 C6 single 1.083 0.020
MX5 C7 N3 single 1.400 0.020
MX5 C24 C7 double 1.390 0.020
MX5 C9 C10 single 1.524 0.020
MX5 C15 C9 single 1.510 0.020
MX5 H9C1 C9 single 1.092 0.020
MX5 H9C2 C9 single 1.092 0.020
MX5 C10 C11 single 1.510 0.020
MX5 H101 C10 single 1.092 0.020
MX5 H102 C10 single 1.092 0.020
MX5 C11 N2 single 1.330 0.020
MX5 O6 C11 double 1.220 0.020
MX5 N3 C15 single 1.330 0.020
MX5 O4 C15 double 1.220 0.020
MX5 C12 C13 single 1.510 0.020
MX5 N2 C12 single 1.455 0.020
MX5 H121 C12 single 1.092 0.020
MX5 H122 C12 single 1.092 0.020
MX5 O7 C13 deloc 1.250 0.020
MX5 C13 O8 deloc 1.250 0.020
MX5 C14 N3 single 1.455 0.020
MX5 C19 C14 single 1.524 0.020
MX5 H141 C14 single 1.092 0.020
MX5 H142 C14 single 1.092 0.020
MX5 H191 C19 single 1.092 0.020
MX5 H192 C19 single 1.092 0.020
MX5 H24 C24 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
MX5 O8 C13 O7 123.000 3.000
MX5 O8 C13 C12 118.500 3.000
MX5 O7 C13 C12 118.500 3.000
MX5 C13 C12 H121 109.470 3.000
MX5 C13 C12 H122 109.470 3.000
MX5 C13 C12 N2 109.500 3.000
MX5 H121 C12 H122 107.900 3.000
MX5 H121 C12 N2 109.470 3.000
MX5 H122 C12 N2 109.470 3.000
MX5 C12 N2 N20 120.000 3.000
MX5 C12 N2 C11 127.000 3.000
MX5 N20 N2 C11 120.000 3.000
MX5 N2 N20 H202 120.000 3.000
MX5 N2 N20 H201 120.000 3.000
MX5 H202 N20 H201 120.000 3.000
MX5 N2 C11 O6 123.000 3.000
MX5 N2 C11 C10 116.500 3.000
MX5 O6 C11 C10 120.500 3.000
MX5 C11 C10 H101 109.470 3.000
MX5 C11 C10 H102 109.470 3.000
MX5 C11 C10 C9 109.470 3.000
MX5 H101 C10 H102 107.900 3.000
MX5 H101 C10 C9 109.470 3.000
MX5 H102 C10 C9 109.470 3.000
MX5 C10 C9 H9C1 109.470 3.000
MX5 C10 C9 H9C2 109.470 3.000
MX5 C10 C9 C15 109.470 3.000
MX5 H9C1 C9 H9C2 107.900 3.000
MX5 H9C1 C9 C15 109.470 3.000
MX5 H9C2 C9 C15 109.470 3.000
MX5 C9 C15 O4 120.500 3.000
MX5 C9 C15 N3 116.500 3.000
MX5 O4 C15 N3 123.000 3.000
MX5 C15 N3 C14 127.000 3.000
MX5 C15 N3 C7 120.000 3.000
MX5 C14 N3 C7 120.000 3.000
MX5 N3 C14 H141 109.470 3.000
MX5 N3 C14 H142 109.470 3.000
MX5 N3 C14 C19 105.000 3.000
MX5 H141 C14 H142 107.900 3.000
MX5 H141 C14 C19 109.470 3.000
MX5 H142 C14 C19 109.470 3.000
MX5 C14 C19 H191 109.470 3.000
MX5 C14 C19 H192 109.470 3.000
MX5 C14 C19 C2 111.000 3.000
MX5 H191 C19 H192 107.900 3.000
MX5 H191 C19 C2 109.470 3.000
MX5 H192 C19 C2 109.470 3.000
MX5 C19 C2 H2C2 109.470 3.000
MX5 C19 C2 H2C1 109.470 3.000
MX5 C19 C2 C1 109.470 3.000
MX5 H2C2 C2 H2C1 107.900 3.000
MX5 H2C2 C2 C1 109.470 3.000
MX5 H2C1 C2 C1 109.470 3.000
MX5 N3 C7 C1 120.000 3.000
MX5 N3 C7 C24 120.000 3.000
MX5 C1 C7 C24 120.000 3.000
MX5 C7 C1 C2 120.000 3.000
MX5 C7 C1 C6 120.000 3.000
MX5 C2 C1 C6 120.000 3.000
MX5 C7 C24 H24 120.000 3.000
MX5 C7 C24 C4 120.000 3.000
MX5 H24 C24 C4 120.000 3.000
MX5 C24 C4 H4 120.000 3.000
MX5 C24 C4 C5 120.000 3.000
MX5 H4 C4 C5 120.000 3.000
MX5 C4 C5 H5 120.000 3.000
MX5 C4 C5 C6 120.000 3.000
MX5 H5 C5 C6 120.000 3.000
MX5 C5 C6 H6 120.000 3.000
MX5 C5 C6 C1 120.000 3.000
MX5 H6 C6 C1 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
MX5 var_1 O8 C13 C12 N2 -179.976 20.000 3
MX5 var_2 C13 C12 N2 C11 89.959 20.000 1
MX5 CONST_1 C12 N2 N20 H201 179.982 0.000 0
MX5 CONST_2 C12 N2 C11 C10 180.000 0.000 0
MX5 var_3 N2 C11 C10 C9 -179.990 20.000 3
MX5 var_4 C11 C10 C9 C15 -179.989 20.000 3
MX5 var_5 C10 C9 C15 N3 -176.228 20.000 3
MX5 CONST_3 C9 C15 N3 C7 180.000 0.000 0
MX5 var_6 C15 N3 C14 C19 -150.000 20.000 1
MX5 var_7 N3 C14 C19 C2 -60.000 20.000 3
MX5 var_8 C14 C19 C2 C1 60.000 20.000 3
MX5 var_9 C15 N3 C7 C24 0.000 20.000 1
MX5 CONST_4 N3 C7 C1 C2 0.000 0.000 0
MX5 var_10 C7 C1 C2 C19 -30.000 20.000 2
MX5 CONST_5 C7 C1 C6 C5 0.000 0.000 0
MX5 CONST_6 N3 C7 C24 C4 180.000 0.000 0
MX5 CONST_7 C7 C24 C4 C5 0.000 0.000 0
MX5 CONST_8 C24 C4 C5 C6 0.000 0.000 0
MX5 CONST_9 C4 C5 C6 C1 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
MX5 plan-1 C1 0.020
MX5 plan-1 C2 0.020
MX5 plan-1 C6 0.020
MX5 plan-1 C7 0.020
MX5 plan-1 C4 0.020
MX5 plan-1 C5 0.020
MX5 plan-1 C24 0.020
MX5 plan-1 H4 0.020
MX5 plan-1 H5 0.020
MX5 plan-1 H6 0.020
MX5 plan-1 N3 0.020
MX5 plan-1 H24 0.020
MX5 plan-2 N20 0.020
MX5 plan-2 N2 0.020
MX5 plan-2 H201 0.020
MX5 plan-2 H202 0.020
MX5 plan-3 C11 0.020
MX5 plan-3 C10 0.020
MX5 plan-3 N2 0.020
MX5 plan-3 O6 0.020
MX5 plan-4 C15 0.020
MX5 plan-4 C9 0.020
MX5 plan-4 N3 0.020
MX5 plan-4 O4 0.020
MX5 plan-5 C13 0.020
MX5 plan-5 C12 0.020
MX5 plan-5 O7 0.020
MX5 plan-5 O8 0.020
MX5 plan-6 N2 0.020
MX5 plan-6 N20 0.020
MX5 plan-6 C11 0.020
MX5 plan-6 C12 0.020
MX5 plan-6 H202 0.020
MX5 plan-6 H201 0.020
MX5 plan-7 N3 0.020
MX5 plan-7 C7 0.020
MX5 plan-7 C15 0.020
MX5 plan-7 C14 0.020
# ------------------------------------------------------
|
