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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
MT3 MT3 '2-benzyl-5-{4-[(6,7-dimethoxyquinoli' non-polymer 61 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MT3
#
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
MT3 O4 O O 0.000 0.000 0.000 0.000
MT3 C8 C CR6 0.000 0.044 -1.181 0.298
MT3 C7 C CR6 0.000 -1.144 -1.958 0.361
MT3 C10 C CR16 0.000 -1.035 -3.294 0.706
MT3 H10 H H 0.000 -1.919 -3.918 0.756
MT3 N2 N NRD6 0.000 0.166 -3.809 0.974
MT3 C9 C CR6 0.000 1.252 -3.087 0.909
MT3 C28 C CH2 0.000 2.579 -3.733 1.212
MT3 H28 H H 0.000 3.047 -3.222 2.057
MT3 H28A H H 0.000 3.229 -3.657 0.338
MT3 C1 C CR6 0.000 2.365 -5.185 1.557
MT3 C6 C CR16 0.000 2.390 -6.141 0.560
MT3 H6 H H 0.000 2.563 -5.848 -0.468
MT3 C5 C CR16 0.000 2.193 -7.472 0.875
MT3 H5 H H 0.000 2.212 -8.222 0.094
MT3 C2 C CR16 0.000 2.143 -5.558 2.868
MT3 H2 H H 0.000 2.124 -4.808 3.649
MT3 C3 C CR16 0.000 1.947 -6.890 3.184
MT3 H3 H H 0.000 1.773 -7.183 4.212
MT3 C4 C CR16 0.000 1.971 -7.847 2.187
MT3 H4 H H 0.000 1.818 -8.891 2.433
MT3 N1 N NR6 0.000 1.220 -1.782 0.575
MT3 C29 C CH3 0.000 2.465 -1.011 0.520
MT3 H29B H H 0.000 2.932 -1.025 1.470
MT3 H29A H H 0.000 3.114 -1.439 -0.199
MT3 H29 H H 0.000 2.249 -0.010 0.248
MT3 C14 C CR6 0.000 -2.466 -1.355 0.068
MT3 C13 C CR16 0.000 -3.428 -1.258 1.073
MT3 H13 H H 0.000 -3.210 -1.624 2.069
MT3 C15 C CR16 0.000 -2.748 -0.882 -1.212
MT3 H15 H H 0.000 -2.002 -0.956 -1.994
MT3 C16 C CR16 0.000 -3.979 -0.320 -1.483
MT3 H16 H H 0.000 -4.199 0.046 -2.478
MT3 C11 C CR6 0.000 -4.936 -0.224 -0.483
MT3 C12 C CR6 0.000 -4.657 -0.694 0.797
MT3 F1 F F 0.000 -5.591 -0.599 1.768
MT3 O3 O O2 0.000 -6.147 0.331 -0.753
MT3 C25 C CR6 0.000 -6.316 1.650 -0.490
MT3 C24 C CR16 0.000 -5.257 2.434 -0.065
MT3 H24 H H 0.000 -4.274 1.997 0.063
MT3 C23 C CR16 0.000 -5.461 3.783 0.197
MT3 H23 H H 0.000 -4.625 4.387 0.529
MT3 N3 N NRD6 0.000 -6.638 4.346 0.052
MT3 C17 C CR66 0.000 -7.577 2.267 -0.642
MT3 C18 C CR16 0.000 -8.698 1.538 -1.069
MT3 H18 H H 0.000 -8.608 0.481 -1.290
MT3 C19 C CR6 0.000 -9.901 2.167 -1.205
MT3 O1 O O2 0.000 -10.986 1.460 -1.619
MT3 C26 C CH3 0.000 -10.790 0.071 -1.892
MT3 H26B H H 0.000 -10.069 -0.040 -2.660
MT3 H26A H H 0.000 -10.451 -0.418 -1.016
MT3 H26 H H 0.000 -11.706 -0.361 -2.204
MT3 C20 C CR6 0.000 -10.030 3.534 -0.921
MT3 C21 C CR16 0.000 -8.956 4.267 -0.504
MT3 H21 H H 0.000 -9.070 5.322 -0.289
MT3 C22 C CR66 0.000 -7.704 3.648 -0.355
MT3 O2 O O2 0.000 -11.239 4.137 -1.063
MT3 C27 C CH3 0.000 -11.308 5.532 -0.759
MT3 H27B H H 0.000 -11.031 5.688 0.251
MT3 H27A H H 0.000 -10.648 6.065 -1.393
MT3 H27 H H 0.000 -12.298 5.878 -0.910
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
MT3 O4 n/a C8 START
MT3 C8 O4 C7 .
MT3 C7 C8 C14 .
MT3 C10 C7 N2 .
MT3 H10 C10 . .
MT3 N2 C10 C9 .
MT3 C9 N2 N1 .
MT3 C28 C9 C1 .
MT3 H28 C28 . .
MT3 H28A C28 . .
MT3 C1 C28 C2 .
MT3 C6 C1 C5 .
MT3 H6 C6 . .
MT3 C5 C6 H5 .
MT3 H5 C5 . .
MT3 C2 C1 C3 .
MT3 H2 C2 . .
MT3 C3 C2 C4 .
MT3 H3 C3 . .
MT3 C4 C3 H4 .
MT3 H4 C4 . .
MT3 N1 C9 C29 .
MT3 C29 N1 H29 .
MT3 H29B C29 . .
MT3 H29A C29 . .
MT3 H29 C29 . .
MT3 C14 C7 C15 .
MT3 C13 C14 H13 .
MT3 H13 C13 . .
MT3 C15 C14 C16 .
MT3 H15 C15 . .
MT3 C16 C15 C11 .
MT3 H16 C16 . .
MT3 C11 C16 O3 .
MT3 C12 C11 F1 .
MT3 F1 C12 . .
MT3 O3 C11 C25 .
MT3 C25 O3 C17 .
MT3 C24 C25 C23 .
MT3 H24 C24 . .
MT3 C23 C24 N3 .
MT3 H23 C23 . .
MT3 N3 C23 . .
MT3 C17 C25 C18 .
MT3 C18 C17 C19 .
MT3 H18 C18 . .
MT3 C19 C18 C20 .
MT3 O1 C19 C26 .
MT3 C26 O1 H26 .
MT3 H26B C26 . .
MT3 H26A C26 . .
MT3 H26 C26 . .
MT3 C20 C19 O2 .
MT3 C21 C20 C22 .
MT3 H21 C21 . .
MT3 C22 C21 . .
MT3 O2 C20 C27 .
MT3 C27 O2 H27 .
MT3 H27B C27 . .
MT3 H27A C27 . .
MT3 H27 C27 . END
MT3 N1 C8 . ADD
MT3 N3 C22 . ADD
MT3 C4 C5 . ADD
MT3 C13 C12 . ADD
MT3 C17 C22 . 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
MT3 N1 C8 single 1.410 0.020
MT3 C29 N1 single 1.465 0.020
MT3 N1 C9 single 1.410 0.020
MT3 N3 C22 double 1.350 0.020
MT3 N3 C23 single 1.337 0.020
MT3 C4 C5 double 1.390 0.020
MT3 C4 C3 single 1.390 0.020
MT3 C5 C6 single 1.390 0.020
MT3 C6 C1 double 1.390 0.020
MT3 C7 C8 single 1.487 0.020
MT3 C10 C7 double 1.390 0.020
MT3 C14 C7 single 1.487 0.020
MT3 C8 O4 double 1.250 0.020
MT3 N2 C10 single 1.337 0.020
MT3 C13 C12 double 1.390 0.020
MT3 C13 C14 single 1.390 0.020
MT3 C16 C15 single 1.390 0.020
MT3 C15 C14 double 1.390 0.020
MT3 C17 C22 single 1.490 0.020
MT3 C18 C17 single 1.390 0.020
MT3 C17 C25 double 1.490 0.020
MT3 C21 C20 double 1.390 0.020
MT3 O2 C20 single 1.370 0.020
MT3 C20 C19 single 1.487 0.020
MT3 C22 C21 single 1.390 0.020
MT3 C23 C24 double 1.390 0.020
MT3 C24 C25 single 1.390 0.020
MT3 C26 O1 single 1.426 0.020
MT3 C28 C9 single 1.511 0.020
MT3 C1 C28 single 1.511 0.020
MT3 C27 O2 single 1.426 0.020
MT3 O1 C19 single 1.370 0.020
MT3 C19 C18 double 1.390 0.020
MT3 C25 O3 single 1.370 0.020
MT3 O3 C11 single 1.370 0.020
MT3 C12 C11 single 1.487 0.020
MT3 C11 C16 double 1.390 0.020
MT3 F1 C12 single 1.345 0.020
MT3 C9 N2 double 1.350 0.020
MT3 C2 C1 single 1.390 0.020
MT3 C3 C2 double 1.390 0.020
MT3 H4 C4 single 1.083 0.020
MT3 H5 C5 single 1.083 0.020
MT3 H6 C6 single 1.083 0.020
MT3 H10 C10 single 1.083 0.020
MT3 H13 C13 single 1.083 0.020
MT3 H15 C15 single 1.083 0.020
MT3 H21 C21 single 1.083 0.020
MT3 H24 C24 single 1.083 0.020
MT3 H26 C26 single 1.059 0.020
MT3 H26A C26 single 1.059 0.020
MT3 H26B C26 single 1.059 0.020
MT3 H28 C28 single 1.092 0.020
MT3 H28A C28 single 1.092 0.020
MT3 H27 C27 single 1.059 0.020
MT3 H27A C27 single 1.059 0.020
MT3 H27B C27 single 1.059 0.020
MT3 H18 C18 single 1.083 0.020
MT3 H23 C23 single 1.083 0.020
MT3 H16 C16 single 1.083 0.020
MT3 H29 C29 single 1.059 0.020
MT3 H29A C29 single 1.059 0.020
MT3 H29B C29 single 1.059 0.020
MT3 H2 C2 single 1.083 0.020
MT3 H3 C3 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
MT3 O4 C8 C7 120.000 3.000
MT3 O4 C8 N1 120.000 3.000
MT3 C7 C8 N1 120.000 3.000
MT3 C8 C7 C10 120.000 3.000
MT3 C8 C7 C14 120.000 3.000
MT3 C10 C7 C14 120.000 3.000
MT3 C7 C10 H10 120.000 3.000
MT3 C7 C10 N2 120.000 3.000
MT3 H10 C10 N2 120.000 3.000
MT3 C10 N2 C9 120.000 3.000
MT3 N2 C9 C28 120.000 3.000
MT3 N2 C9 N1 120.000 3.000
MT3 C28 C9 N1 120.000 3.000
MT3 C9 C28 H28 109.470 3.000
MT3 C9 C28 H28A 109.470 3.000
MT3 C9 C28 C1 109.470 3.000
MT3 H28 C28 H28A 107.900 3.000
MT3 H28 C28 C1 109.470 3.000
MT3 H28A C28 C1 109.470 3.000
MT3 C28 C1 C6 120.000 3.000
MT3 C28 C1 C2 120.000 3.000
MT3 C6 C1 C2 120.000 3.000
MT3 C1 C6 H6 120.000 3.000
MT3 C1 C6 C5 120.000 3.000
MT3 H6 C6 C5 120.000 3.000
MT3 C6 C5 H5 120.000 3.000
MT3 C6 C5 C4 120.000 3.000
MT3 H5 C5 C4 120.000 3.000
MT3 C1 C2 H2 120.000 3.000
MT3 C1 C2 C3 120.000 3.000
MT3 H2 C2 C3 120.000 3.000
MT3 C2 C3 H3 120.000 3.000
MT3 C2 C3 C4 120.000 3.000
MT3 H3 C3 C4 120.000 3.000
MT3 C3 C4 H4 120.000 3.000
MT3 C3 C4 C5 120.000 3.000
MT3 H4 C4 C5 120.000 3.000
MT3 C9 N1 C29 120.000 3.000
MT3 C9 N1 C8 120.000 3.000
MT3 C29 N1 C8 120.000 3.000
MT3 N1 C29 H29B 109.470 3.000
MT3 N1 C29 H29A 109.470 3.000
MT3 N1 C29 H29 109.470 3.000
MT3 H29B C29 H29A 109.470 3.000
MT3 H29B C29 H29 109.470 3.000
MT3 H29A C29 H29 109.470 3.000
MT3 C7 C14 C13 120.000 3.000
MT3 C7 C14 C15 120.000 3.000
MT3 C13 C14 C15 120.000 3.000
MT3 C14 C13 H13 120.000 3.000
MT3 C14 C13 C12 120.000 3.000
MT3 H13 C13 C12 120.000 3.000
MT3 C14 C15 H15 120.000 3.000
MT3 C14 C15 C16 120.000 3.000
MT3 H15 C15 C16 120.000 3.000
MT3 C15 C16 H16 120.000 3.000
MT3 C15 C16 C11 120.000 3.000
MT3 H16 C16 C11 120.000 3.000
MT3 C16 C11 C12 120.000 3.000
MT3 C16 C11 O3 120.000 3.000
MT3 C12 C11 O3 120.000 3.000
MT3 C11 C12 F1 120.000 3.000
MT3 C11 C12 C13 120.000 3.000
MT3 F1 C12 C13 120.000 3.000
MT3 C11 O3 C25 120.000 3.000
MT3 O3 C25 C24 120.000 3.000
MT3 O3 C25 C17 120.000 3.000
MT3 C24 C25 C17 120.000 3.000
MT3 C25 C24 H24 120.000 3.000
MT3 C25 C24 C23 120.000 3.000
MT3 H24 C24 C23 120.000 3.000
MT3 C24 C23 H23 120.000 3.000
MT3 C24 C23 N3 120.000 3.000
MT3 H23 C23 N3 120.000 3.000
MT3 C23 N3 C22 120.000 3.000
MT3 C25 C17 C18 120.000 3.000
MT3 C25 C17 C22 120.000 3.000
MT3 C18 C17 C22 120.000 3.000
MT3 C17 C18 H18 120.000 3.000
MT3 C17 C18 C19 120.000 3.000
MT3 H18 C18 C19 120.000 3.000
MT3 C18 C19 O1 120.000 3.000
MT3 C18 C19 C20 120.000 3.000
MT3 O1 C19 C20 120.000 3.000
MT3 C19 O1 C26 120.000 3.000
MT3 O1 C26 H26B 109.470 3.000
MT3 O1 C26 H26A 109.470 3.000
MT3 O1 C26 H26 109.470 3.000
MT3 H26B C26 H26A 109.470 3.000
MT3 H26B C26 H26 109.470 3.000
MT3 H26A C26 H26 109.470 3.000
MT3 C19 C20 C21 120.000 3.000
MT3 C19 C20 O2 120.000 3.000
MT3 C21 C20 O2 120.000 3.000
MT3 C20 C21 H21 120.000 3.000
MT3 C20 C21 C22 120.000 3.000
MT3 H21 C21 C22 120.000 3.000
MT3 C21 C22 N3 120.000 3.000
MT3 C21 C22 C17 120.000 3.000
MT3 N3 C22 C17 120.000 3.000
MT3 C20 O2 C27 120.000 3.000
MT3 O2 C27 H27B 109.470 3.000
MT3 O2 C27 H27A 109.470 3.000
MT3 O2 C27 H27 109.470 3.000
MT3 H27B C27 H27A 109.470 3.000
MT3 H27B C27 H27 109.470 3.000
MT3 H27A C27 H27 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
MT3 CONST_1 O4 C8 C7 C14 0.000 0.000 0
MT3 CONST_2 C8 C7 C10 N2 0.000 0.000 0
MT3 CONST_3 C7 C10 N2 C9 0.000 0.000 0
MT3 CONST_4 C10 N2 C9 N1 0.000 0.000 0
MT3 var_1 N2 C9 C28 C1 -0.078 20.000 2
MT3 var_2 C9 C28 C1 C2 -89.954 20.000 2
MT3 CONST_5 C28 C1 C6 C5 180.000 0.000 0
MT3 CONST_6 C1 C6 C5 C4 0.000 0.000 0
MT3 CONST_7 C28 C1 C2 C3 180.000 0.000 0
MT3 CONST_8 C1 C2 C3 C4 0.000 0.000 0
MT3 CONST_9 C2 C3 C4 C5 0.000 0.000 0
MT3 CONST_10 C3 C4 C5 C6 0.000 0.000 0
MT3 CONST_11 N2 C9 N1 C29 180.000 0.000 0
MT3 CONST_12 C9 N1 C8 O4 180.000 0.000 0
MT3 var_3 C9 N1 C29 H29 -179.742 20.000 1
MT3 CONST_13 C8 C7 C14 C15 0.000 0.000 0
MT3 CONST_14 C7 C14 C13 C12 180.000 0.000 0
MT3 CONST_15 C14 C13 C12 C11 0.000 0.000 0
MT3 CONST_16 C7 C14 C15 C16 180.000 0.000 0
MT3 CONST_17 C14 C15 C16 C11 0.000 0.000 0
MT3 CONST_18 C15 C16 C11 O3 180.000 0.000 0
MT3 CONST_19 C16 C11 C12 F1 180.000 0.000 0
MT3 var_4 C16 C11 O3 C25 -94.348 20.000 1
MT3 var_5 C11 O3 C25 C17 -174.727 20.000 1
MT3 CONST_20 O3 C25 C24 C23 180.000 0.000 0
MT3 CONST_21 C25 C24 C23 N3 0.000 0.000 0
MT3 CONST_22 C24 C23 N3 C22 0.000 0.000 0
MT3 CONST_23 C23 N3 C22 C21 180.000 0.000 0
MT3 CONST_24 O3 C25 C17 C18 0.000 0.000 0
MT3 CONST_25 C25 C17 C22 C21 180.000 0.000 0
MT3 CONST_26 C25 C17 C18 C19 180.000 0.000 0
MT3 CONST_27 C17 C18 C19 C20 0.000 0.000 0
MT3 var_6 C18 C19 O1 C26 -0.083 20.000 1
MT3 var_7 C19 O1 C26 H26 -179.942 20.000 1
MT3 CONST_28 C18 C19 C20 O2 180.000 0.000 0
MT3 CONST_29 C19 C20 C21 C22 0.000 0.000 0
MT3 CONST_30 C20 C21 C22 N3 180.000 0.000 0
MT3 var_8 C19 C20 O2 C27 -179.972 20.000 1
MT3 var_9 C20 O2 C27 H27 179.953 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
MT3 plan-1 N1 0.020
MT3 plan-1 C8 0.020
MT3 plan-1 C29 0.020
MT3 plan-1 C9 0.020
MT3 plan-1 C7 0.020
MT3 plan-1 C10 0.020
MT3 plan-1 N2 0.020
MT3 plan-1 C14 0.020
MT3 plan-1 O4 0.020
MT3 plan-1 H10 0.020
MT3 plan-1 C28 0.020
MT3 plan-2 N3 0.020
MT3 plan-2 C22 0.020
MT3 plan-2 C23 0.020
MT3 plan-2 C24 0.020
MT3 plan-2 C25 0.020
MT3 plan-2 C17 0.020
MT3 plan-2 C21 0.020
MT3 plan-2 H24 0.020
MT3 plan-2 H23 0.020
MT3 plan-2 O3 0.020
MT3 plan-2 C20 0.020
MT3 plan-2 C19 0.020
MT3 plan-2 C18 0.020
MT3 plan-2 O2 0.020
MT3 plan-2 H21 0.020
MT3 plan-2 O1 0.020
MT3 plan-2 H18 0.020
MT3 plan-3 C4 0.020
MT3 plan-3 C5 0.020
MT3 plan-3 C3 0.020
MT3 plan-3 H4 0.020
MT3 plan-3 C6 0.020
MT3 plan-3 C1 0.020
MT3 plan-3 C2 0.020
MT3 plan-3 H5 0.020
MT3 plan-3 H6 0.020
MT3 plan-3 C28 0.020
MT3 plan-3 H2 0.020
MT3 plan-3 H3 0.020
MT3 plan-4 C13 0.020
MT3 plan-4 C12 0.020
MT3 plan-4 C14 0.020
MT3 plan-4 H13 0.020
MT3 plan-4 C15 0.020
MT3 plan-4 C11 0.020
MT3 plan-4 C16 0.020
MT3 plan-4 H15 0.020
MT3 plan-4 O3 0.020
MT3 plan-4 F1 0.020
MT3 plan-4 H16 0.020
MT3 plan-4 C7 0.020
# ------------------------------------------------------
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