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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
MT4 MT4 '5-{4-[(6,7-dimethoxyquinolin-4-yl)ox' non-polymer 60 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MT4
#
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
MT4 F1 F F 0.000 0.000 0.000 0.000
MT4 C26 C CR6 0.000 -1.112 0.752 -0.148
MT4 C25 C CR16 0.000 -1.131 2.056 0.315
MT4 H25 H H 0.000 -0.254 2.473 0.796
MT4 C24 C CR16 0.000 -2.268 2.828 0.166
MT4 H24 H H 0.000 -2.282 3.848 0.529
MT4 C27 C CR16 0.000 -2.232 0.218 -0.762
MT4 H27 H H 0.000 -2.216 -0.803 -1.123
MT4 C28 C CR16 0.000 -3.370 0.984 -0.914
MT4 H28 H H 0.000 -4.245 0.566 -1.396
MT4 C23 C CR6 0.000 -3.391 2.294 -0.450
MT4 N4 N NH1 0.000 -4.544 3.073 -0.603
MT4 HN4 H H 0.000 -4.464 4.067 -0.764
MT4 C20 C CR6 0.000 -5.781 2.487 -0.533
MT4 N2 N NR6 0.000 -6.886 3.238 -0.790
MT4 C22 C CH3 0.000 -6.745 4.654 -1.135
MT4 H22B H H 0.000 -7.600 5.185 -0.805
MT4 H22A H H 0.000 -5.882 5.048 -0.665
MT4 H22 H H 0.000 -6.652 4.754 -2.185
MT4 C19 C CR6 0.000 -8.112 2.678 -0.726
MT4 O4 O O 0.000 -9.112 3.338 -0.952
MT4 C18 C CR6 0.000 -8.213 1.304 -0.388
MT4 C21 C CR16 0.000 -7.048 0.596 -0.139
MT4 H21 H H 0.000 -7.096 -0.454 0.122
MT4 N3 N NRD6 0.000 -5.871 1.209 -0.220
MT4 C15 C CR6 0.000 -9.535 0.640 -0.305
MT4 C14 C CR16 0.000 -9.997 0.153 0.917
MT4 H14 H H 0.000 -9.389 0.259 1.807
MT4 C13 C CR6 0.000 -11.229 -0.465 0.992
MT4 F2 F F 0.000 -11.680 -0.933 2.177
MT4 C16 C CR16 0.000 -10.322 0.503 -1.449
MT4 H16 H H 0.000 -9.967 0.881 -2.399
MT4 C17 C CR16 0.000 -11.552 -0.116 -1.368
MT4 H17 H H 0.000 -12.161 -0.225 -2.256
MT4 C12 C CR6 0.000 -12.010 -0.601 -0.151
MT4 O3 O O2 0.000 -13.222 -1.210 -0.076
MT4 C5 C CR6 0.000 -14.294 -0.455 0.273
MT4 C4 C CR16 0.000 -14.142 0.871 0.641
MT4 H4 H H 0.000 -13.157 1.322 0.655
MT4 C3 C CR16 0.000 -15.257 1.619 0.994
MT4 H3 H H 0.000 -15.127 2.656 1.280
MT4 N1 N NRD6 0.000 -16.465 1.105 0.989
MT4 C1 C CR66 0.000 -15.598 -0.997 0.272
MT4 C9 C CR16 0.000 -15.831 -2.333 -0.089
MT4 H9 H H 0.000 -15.004 -2.972 -0.374
MT4 C6 C CR6 0.000 -17.105 -2.823 -0.080
MT4 O1 O O2 0.000 -17.330 -4.117 -0.431
MT4 C11 C CH3 0.000 -16.191 -4.898 -0.796
MT4 H11B H H 0.000 -15.514 -4.938 0.018
MT4 H11A H H 0.000 -16.501 -5.880 -1.046
MT4 H11 H H 0.000 -15.712 -4.456 -1.631
MT4 C2 C CR66 0.000 -16.685 -0.169 0.644
MT4 C8 C CR16 0.000 -17.985 -0.702 0.645
MT4 H8 H H 0.000 -18.826 -0.082 0.928
MT4 C7 C CR6 0.000 -18.183 -2.005 0.288
MT4 O2 O O2 0.000 -19.442 -2.516 0.290
MT4 C10 C CH3 0.000 -20.499 -1.635 0.674
MT4 H10B H H 0.000 -20.528 -0.808 0.013
MT4 H10A H H 0.000 -21.422 -2.151 0.633
MT4 H10 H H 0.000 -20.330 -1.291 1.662
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
MT4 F1 n/a C26 START
MT4 C26 F1 C27 .
MT4 C25 C26 C24 .
MT4 H25 C25 . .
MT4 C24 C25 H24 .
MT4 H24 C24 . .
MT4 C27 C26 C28 .
MT4 H27 C27 . .
MT4 C28 C27 C23 .
MT4 H28 C28 . .
MT4 C23 C28 N4 .
MT4 N4 C23 C20 .
MT4 HN4 N4 . .
MT4 C20 N4 N2 .
MT4 N2 C20 C19 .
MT4 C22 N2 H22 .
MT4 H22B C22 . .
MT4 H22A C22 . .
MT4 H22 C22 . .
MT4 C19 N2 C18 .
MT4 O4 C19 . .
MT4 C18 C19 C15 .
MT4 C21 C18 N3 .
MT4 H21 C21 . .
MT4 N3 C21 . .
MT4 C15 C18 C16 .
MT4 C14 C15 C13 .
MT4 H14 C14 . .
MT4 C13 C14 F2 .
MT4 F2 C13 . .
MT4 C16 C15 C17 .
MT4 H16 C16 . .
MT4 C17 C16 C12 .
MT4 H17 C17 . .
MT4 C12 C17 O3 .
MT4 O3 C12 C5 .
MT4 C5 O3 C1 .
MT4 C4 C5 C3 .
MT4 H4 C4 . .
MT4 C3 C4 N1 .
MT4 H3 C3 . .
MT4 N1 C3 . .
MT4 C1 C5 C2 .
MT4 C9 C1 C6 .
MT4 H9 C9 . .
MT4 C6 C9 O1 .
MT4 O1 C6 C11 .
MT4 C11 O1 H11 .
MT4 H11B C11 . .
MT4 H11A C11 . .
MT4 H11 C11 . .
MT4 C2 C1 C8 .
MT4 C8 C2 C7 .
MT4 H8 C8 . .
MT4 C7 C8 O2 .
MT4 O2 C7 C10 .
MT4 C10 O2 H10 .
MT4 H10B C10 . .
MT4 H10A C10 . .
MT4 H10 C10 . END
MT4 N1 C2 . ADD
MT4 N3 C20 . ADD
MT4 C6 C7 . ADD
MT4 C13 C12 . ADD
MT4 C24 C23 . 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
MT4 N1 C2 double 1.350 0.020
MT4 N1 C3 single 1.337 0.020
MT4 N3 C20 double 1.350 0.020
MT4 N3 C21 single 1.337 0.020
MT4 C4 C5 single 1.390 0.020
MT4 C3 C4 double 1.390 0.020
MT4 C1 C5 double 1.490 0.020
MT4 C5 O3 single 1.370 0.020
MT4 C6 C7 single 1.487 0.020
MT4 O1 C6 single 1.370 0.020
MT4 C6 C9 double 1.390 0.020
MT4 C7 C8 double 1.390 0.020
MT4 O2 C7 single 1.370 0.020
MT4 C8 C2 single 1.390 0.020
MT4 C10 O2 single 1.426 0.020
MT4 C13 C12 double 1.487 0.020
MT4 C13 C14 single 1.390 0.020
MT4 F2 C13 single 1.345 0.020
MT4 C14 C15 double 1.390 0.020
MT4 C16 C15 single 1.390 0.020
MT4 C15 C18 single 1.487 0.020
MT4 C12 C17 single 1.390 0.020
MT4 C17 C16 double 1.390 0.020
MT4 N2 C20 single 1.410 0.020
MT4 C20 N4 single 1.350 0.020
MT4 C21 C18 double 1.390 0.020
MT4 C22 N2 single 1.465 0.020
MT4 C24 C23 double 1.390 0.020
MT4 C24 C25 single 1.390 0.020
MT4 C25 C26 double 1.390 0.020
MT4 C26 F1 single 1.345 0.020
MT4 C27 C26 single 1.390 0.020
MT4 C23 C28 single 1.390 0.020
MT4 C28 C27 double 1.390 0.020
MT4 C11 O1 single 1.426 0.020
MT4 C9 C1 single 1.390 0.020
MT4 C2 C1 single 1.490 0.020
MT4 O3 C12 single 1.370 0.020
MT4 C18 C19 single 1.487 0.020
MT4 O4 C19 double 1.250 0.020
MT4 C19 N2 single 1.410 0.020
MT4 N4 C23 single 1.350 0.020
MT4 H4 C4 single 1.083 0.020
MT4 H8 C8 single 1.083 0.020
MT4 H10 C10 single 1.059 0.020
MT4 H10A C10 single 1.059 0.020
MT4 H10B C10 single 1.059 0.020
MT4 H17 C17 single 1.083 0.020
MT4 H21 C21 single 1.083 0.020
MT4 H22 C22 single 1.059 0.020
MT4 H22A C22 single 1.059 0.020
MT4 H22B C22 single 1.059 0.020
MT4 H24 C24 single 1.083 0.020
MT4 H28 C28 single 1.083 0.020
MT4 H11 C11 single 1.059 0.020
MT4 H11A C11 single 1.059 0.020
MT4 H11B C11 single 1.059 0.020
MT4 H9 C9 single 1.083 0.020
MT4 H3 C3 single 1.083 0.020
MT4 H14 C14 single 1.083 0.020
MT4 H16 C16 single 1.083 0.020
MT4 HN4 N4 single 1.010 0.020
MT4 H25 C25 single 1.083 0.020
MT4 H27 C27 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
MT4 F1 C26 C25 120.000 3.000
MT4 F1 C26 C27 120.000 3.000
MT4 C25 C26 C27 120.000 3.000
MT4 C26 C25 H25 120.000 3.000
MT4 C26 C25 C24 120.000 3.000
MT4 H25 C25 C24 120.000 3.000
MT4 C25 C24 H24 120.000 3.000
MT4 C25 C24 C23 120.000 3.000
MT4 H24 C24 C23 120.000 3.000
MT4 C26 C27 H27 120.000 3.000
MT4 C26 C27 C28 120.000 3.000
MT4 H27 C27 C28 120.000 3.000
MT4 C27 C28 H28 120.000 3.000
MT4 C27 C28 C23 120.000 3.000
MT4 H28 C28 C23 120.000 3.000
MT4 C28 C23 N4 120.000 3.000
MT4 C28 C23 C24 120.000 3.000
MT4 N4 C23 C24 120.000 3.000
MT4 C23 N4 HN4 120.000 3.000
MT4 C23 N4 C20 120.000 3.000
MT4 HN4 N4 C20 120.000 3.000
MT4 N4 C20 N2 120.000 3.000
MT4 N4 C20 N3 120.000 3.000
MT4 N2 C20 N3 120.000 3.000
MT4 C20 N2 C22 120.000 3.000
MT4 C20 N2 C19 120.000 3.000
MT4 C22 N2 C19 120.000 3.000
MT4 N2 C22 H22B 109.470 3.000
MT4 N2 C22 H22A 109.470 3.000
MT4 N2 C22 H22 109.470 3.000
MT4 H22B C22 H22A 109.470 3.000
MT4 H22B C22 H22 109.470 3.000
MT4 H22A C22 H22 109.470 3.000
MT4 N2 C19 O4 120.000 3.000
MT4 N2 C19 C18 120.000 3.000
MT4 O4 C19 C18 120.000 3.000
MT4 C19 C18 C21 120.000 3.000
MT4 C19 C18 C15 120.000 3.000
MT4 C21 C18 C15 120.000 3.000
MT4 C18 C21 H21 120.000 3.000
MT4 C18 C21 N3 120.000 3.000
MT4 H21 C21 N3 120.000 3.000
MT4 C21 N3 C20 120.000 3.000
MT4 C18 C15 C14 120.000 3.000
MT4 C18 C15 C16 120.000 3.000
MT4 C14 C15 C16 120.000 3.000
MT4 C15 C14 H14 120.000 3.000
MT4 C15 C14 C13 120.000 3.000
MT4 H14 C14 C13 120.000 3.000
MT4 C14 C13 F2 120.000 3.000
MT4 C14 C13 C12 120.000 3.000
MT4 F2 C13 C12 120.000 3.000
MT4 C15 C16 H16 120.000 3.000
MT4 C15 C16 C17 120.000 3.000
MT4 H16 C16 C17 120.000 3.000
MT4 C16 C17 H17 120.000 3.000
MT4 C16 C17 C12 120.000 3.000
MT4 H17 C17 C12 120.000 3.000
MT4 C17 C12 O3 120.000 3.000
MT4 C17 C12 C13 120.000 3.000
MT4 O3 C12 C13 120.000 3.000
MT4 C12 O3 C5 120.000 3.000
MT4 O3 C5 C4 120.000 3.000
MT4 O3 C5 C1 120.000 3.000
MT4 C4 C5 C1 120.000 3.000
MT4 C5 C4 H4 120.000 3.000
MT4 C5 C4 C3 120.000 3.000
MT4 H4 C4 C3 120.000 3.000
MT4 C4 C3 H3 120.000 3.000
MT4 C4 C3 N1 120.000 3.000
MT4 H3 C3 N1 120.000 3.000
MT4 C3 N1 C2 120.000 3.000
MT4 C5 C1 C9 120.000 3.000
MT4 C5 C1 C2 120.000 3.000
MT4 C9 C1 C2 120.000 3.000
MT4 C1 C9 H9 120.000 3.000
MT4 C1 C9 C6 120.000 3.000
MT4 H9 C9 C6 120.000 3.000
MT4 C9 C6 O1 120.000 3.000
MT4 C9 C6 C7 120.000 3.000
MT4 O1 C6 C7 120.000 3.000
MT4 C6 O1 C11 120.000 3.000
MT4 O1 C11 H11B 109.470 3.000
MT4 O1 C11 H11A 109.470 3.000
MT4 O1 C11 H11 109.470 3.000
MT4 H11B C11 H11A 109.470 3.000
MT4 H11B C11 H11 109.470 3.000
MT4 H11A C11 H11 109.470 3.000
MT4 C1 C2 C8 120.000 3.000
MT4 C1 C2 N1 120.000 3.000
MT4 C8 C2 N1 120.000 3.000
MT4 C2 C8 H8 120.000 3.000
MT4 C2 C8 C7 120.000 3.000
MT4 H8 C8 C7 120.000 3.000
MT4 C8 C7 O2 120.000 3.000
MT4 C8 C7 C6 120.000 3.000
MT4 O2 C7 C6 120.000 3.000
MT4 C7 O2 C10 120.000 3.000
MT4 O2 C10 H10B 109.470 3.000
MT4 O2 C10 H10A 109.470 3.000
MT4 O2 C10 H10 109.470 3.000
MT4 H10B C10 H10A 109.470 3.000
MT4 H10B C10 H10 109.470 3.000
MT4 H10A C10 H10 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
MT4 CONST_1 F1 C26 C25 C24 180.000 0.000 0
MT4 CONST_2 C26 C25 C24 C23 0.000 0.000 0
MT4 CONST_3 C25 C24 C23 C28 0.000 0.000 0
MT4 CONST_4 F1 C26 C27 C28 180.000 0.000 0
MT4 CONST_5 C26 C27 C28 C23 0.000 0.000 0
MT4 CONST_6 C27 C28 C23 N4 180.000 0.000 0
MT4 var_1 C28 C23 N4 C20 33.910 20.000 1
MT4 var_2 C23 N4 C20 N2 -174.769 20.000 1
MT4 CONST_7 N4 C20 N2 C19 180.000 0.000 0
MT4 var_3 C20 N2 C22 H22 90.053 20.000 1
MT4 CONST_8 C20 N2 C19 C18 0.000 0.000 0
MT4 CONST_9 N2 C19 C18 C15 180.000 0.000 0
MT4 CONST_10 C19 C18 C21 N3 0.000 0.000 0
MT4 CONST_11 C18 C21 N3 C20 0.000 0.000 0
MT4 CONST_12 C21 N3 C20 N4 180.000 0.000 0
MT4 CONST_13 C19 C18 C15 C16 0.000 0.000 0
MT4 CONST_14 C18 C15 C14 C13 180.000 0.000 0
MT4 CONST_15 C15 C14 C13 F2 180.000 0.000 0
MT4 CONST_16 C14 C13 C12 C17 0.000 0.000 0
MT4 CONST_17 C18 C15 C16 C17 180.000 0.000 0
MT4 CONST_18 C15 C16 C17 C12 0.000 0.000 0
MT4 CONST_19 C16 C17 C12 O3 180.000 0.000 0
MT4 var_4 C17 C12 O3 C5 -94.323 20.000 1
MT4 var_5 C12 O3 C5 C1 175.146 20.000 1
MT4 CONST_20 O3 C5 C4 C3 180.000 0.000 0
MT4 CONST_21 C5 C4 C3 N1 0.000 0.000 0
MT4 CONST_22 C4 C3 N1 C2 0.000 0.000 0
MT4 CONST_23 C3 N1 C2 C1 0.000 0.000 0
MT4 CONST_24 O3 C5 C1 C2 180.000 0.000 0
MT4 CONST_25 C5 C1 C9 C6 180.000 0.000 0
MT4 CONST_26 C1 C9 C6 O1 180.000 0.000 0
MT4 CONST_27 C9 C6 C7 C8 0.000 0.000 0
MT4 var_6 C9 C6 O1 C11 -0.066 20.000 1
MT4 var_7 C6 O1 C11 H11 -59.967 20.000 1
MT4 CONST_28 C5 C1 C2 C8 180.000 0.000 0
MT4 CONST_29 C1 C2 C8 C7 0.000 0.000 0
MT4 CONST_30 C2 C8 C7 O2 180.000 0.000 0
MT4 var_8 C8 C7 O2 C10 0.010 20.000 1
MT4 var_9 C7 O2 C10 H10 -60.041 20.000 1
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
MT4 plan-1 N1 0.020
MT4 plan-1 C2 0.020
MT4 plan-1 C3 0.020
MT4 plan-1 C4 0.020
MT4 plan-1 C5 0.020
MT4 plan-1 H4 0.020
MT4 plan-1 C1 0.020
MT4 plan-1 O3 0.020
MT4 plan-1 C6 0.020
MT4 plan-1 C7 0.020
MT4 plan-1 O1 0.020
MT4 plan-1 C9 0.020
MT4 plan-1 C8 0.020
MT4 plan-1 O2 0.020
MT4 plan-1 H8 0.020
MT4 plan-1 H9 0.020
MT4 plan-1 H3 0.020
MT4 plan-2 N3 0.020
MT4 plan-2 C20 0.020
MT4 plan-2 C21 0.020
MT4 plan-2 C18 0.020
MT4 plan-2 C19 0.020
MT4 plan-2 N2 0.020
MT4 plan-2 N4 0.020
MT4 plan-2 H21 0.020
MT4 plan-2 C15 0.020
MT4 plan-2 O4 0.020
MT4 plan-2 C22 0.020
MT4 plan-2 HN4 0.020
MT4 plan-3 C13 0.020
MT4 plan-3 C12 0.020
MT4 plan-3 C14 0.020
MT4 plan-3 F2 0.020
MT4 plan-3 C15 0.020
MT4 plan-3 C17 0.020
MT4 plan-3 C16 0.020
MT4 plan-3 C18 0.020
MT4 plan-3 H17 0.020
MT4 plan-3 O3 0.020
MT4 plan-3 H14 0.020
MT4 plan-3 H16 0.020
MT4 plan-4 C24 0.020
MT4 plan-4 C23 0.020
MT4 plan-4 C25 0.020
MT4 plan-4 H24 0.020
MT4 plan-4 C26 0.020
MT4 plan-4 C28 0.020
MT4 plan-4 C27 0.020
MT4 plan-4 F1 0.020
MT4 plan-4 H28 0.020
MT4 plan-4 N4 0.020
MT4 plan-4 H25 0.020
MT4 plan-4 H27 0.020
MT4 plan-4 HN4 0.020
MT4 plan-5 N4 0.020
MT4 plan-5 C20 0.020
MT4 plan-5 C23 0.020
MT4 plan-5 HN4 0.020
# ------------------------------------------------------
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