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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
033 033 '"N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)' non-polymer 58 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_033
#
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
033 O50 O OC -0.500 0.000 0.000 0.000
033 C42 C C 0.000 -0.422 1.144 0.279
033 O45 O OC -0.500 -1.231 1.299 1.221
033 C41 C CH1 0.000 0.045 2.335 -0.517
033 H41 H H 0.000 -0.231 2.200 -1.573
033 C7 C CH1 0.000 1.564 2.463 -0.401
033 H7 H H 0.000 1.894 3.381 -0.907
033 C9 C CH3 0.000 2.230 1.252 -1.057
033 H93 H H 0.000 1.958 1.208 -2.080
033 H92 H H 0.000 3.283 1.340 -0.976
033 H91 H H 0.000 1.913 0.366 -0.570
033 C8 C CH3 0.000 1.959 2.524 1.075
033 H83 H H 0.000 3.012 2.612 1.157
033 H82 H H 0.000 1.500 3.363 1.531
033 H81 H H 0.000 1.641 1.640 1.564
033 N38 N NH1 0.000 -0.589 3.549 0.002
033 H38 H H 0.000 -0.180 4.036 0.786
033 S37 S ST 0.000 -1.977 4.123 -0.696
033 O39 O OS 0.000 -2.353 5.259 0.070
033 O40 O OS 0.000 -1.735 4.119 -2.096
033 C30 C CR6 0.000 -3.238 2.924 -0.425
033 C29 C CR16 0.000 -3.442 1.915 -1.350
033 H29 H H 0.000 -2.828 1.868 -2.241
033 C28 C CR16 0.000 -4.425 0.971 -1.140
033 H28 H H 0.000 -4.578 0.177 -1.861
033 C31 C CR16 0.000 -4.025 2.997 0.711
033 H31 H H 0.000 -3.864 3.790 1.430
033 C32 C CR16 0.000 -5.015 2.060 0.929
033 H32 H H 0.000 -5.630 2.117 1.818
033 C27 C CR6 0.000 -5.222 1.039 0.002
033 C20 C CR6 0.000 -6.284 0.029 0.231
033 C19 C CR16 0.000 -6.502 -0.476 1.512
033 H19 H H 0.000 -5.895 -0.134 2.340
033 C18 C CR16 0.000 -7.492 -1.412 1.722
033 H18 H H 0.000 -7.667 -1.800 2.718
033 C21 C CR16 0.000 -7.060 -0.420 -0.836
033 H21 H H 0.000 -6.889 -0.032 -1.832
033 C22 C CR16 0.000 -8.047 -1.360 -0.621
033 H22 H H 0.000 -8.651 -1.710 -1.449
033 C16 C CR6 0.000 -8.266 -1.858 0.658
033 N15 N NH1 0.000 -9.266 -2.810 0.874
033 H15 H H 0.000 -9.778 -2.817 1.744
033 C14 C C 0.000 -9.547 -3.721 -0.081
033 O17 O O 0.000 -8.866 -3.777 -1.086
033 C12 C CR5 0.000 -10.677 -4.643 0.095
033 C11 C CR15 0.000 -11.055 -5.593 -0.799
033 H11 H H 0.000 -10.593 -5.810 -1.754
033 C3 C CR56 0.000 -12.213 -6.266 -0.209
033 C2 C CR16 0.000 -13.043 -7.311 -0.617
033 H2 H H 0.000 -12.872 -7.803 -1.567
033 O13 O O2 0.000 -11.499 -4.670 1.165
033 C4 C CR56 0.000 -12.435 -5.629 1.027
033 C5 C CR16 0.000 -13.489 -6.053 1.828
033 H5 H H 0.000 -13.674 -5.573 2.781
033 C6 C CR16 0.000 -14.297 -7.087 1.406
033 H6 H H 0.000 -15.117 -7.416 2.033
033 C1 C CR16 0.000 -14.073 -7.711 0.188
033 H1 H H 0.000 -14.718 -8.522 -0.128
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
033 O50 n/a C42 START
033 C42 O50 C41 .
033 O45 C42 . .
033 C41 C42 N38 .
033 H41 C41 . .
033 C7 C41 C8 .
033 H7 C7 . .
033 C9 C7 H91 .
033 H93 C9 . .
033 H92 C9 . .
033 H91 C9 . .
033 C8 C7 H81 .
033 H83 C8 . .
033 H82 C8 . .
033 H81 C8 . .
033 N38 C41 S37 .
033 H38 N38 . .
033 S37 N38 C30 .
033 O39 S37 . .
033 O40 S37 . .
033 C30 S37 C31 .
033 C29 C30 C28 .
033 H29 C29 . .
033 C28 C29 H28 .
033 H28 C28 . .
033 C31 C30 C32 .
033 H31 C31 . .
033 C32 C31 C27 .
033 H32 C32 . .
033 C27 C32 C20 .
033 C20 C27 C21 .
033 C19 C20 C18 .
033 H19 C19 . .
033 C18 C19 H18 .
033 H18 C18 . .
033 C21 C20 C22 .
033 H21 C21 . .
033 C22 C21 C16 .
033 H22 C22 . .
033 C16 C22 N15 .
033 N15 C16 C14 .
033 H15 N15 . .
033 C14 N15 C12 .
033 O17 C14 . .
033 C12 C14 O13 .
033 C11 C12 C3 .
033 H11 C11 . .
033 C3 C11 C2 .
033 C2 C3 H2 .
033 H2 C2 . .
033 O13 C12 C4 .
033 C4 O13 C5 .
033 C5 C4 C6 .
033 H5 C5 . .
033 C6 C5 C1 .
033 H6 C6 . .
033 C1 C6 H1 .
033 H1 C1 . END
033 C1 C2 . ADD
033 C3 C4 . ADD
033 C16 C18 . ADD
033 C27 C28 . 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
033 C1 C2 double 1.390 0.020
033 C1 C6 single 1.390 0.020
033 H1 C1 single 1.083 0.020
033 C2 C3 single 1.390 0.020
033 H2 C2 single 1.083 0.020
033 C3 C4 double 1.490 0.020
033 C3 C11 single 1.440 0.020
033 C5 C4 single 1.390 0.020
033 C4 O13 single 1.329 0.020
033 C6 C5 double 1.390 0.020
033 H5 C5 single 1.083 0.020
033 H6 C6 single 1.083 0.020
033 C8 C7 single 1.524 0.020
033 C9 C7 single 1.524 0.020
033 C7 C41 single 1.524 0.020
033 H7 C7 single 1.099 0.020
033 H81 C8 single 1.059 0.020
033 H82 C8 single 1.059 0.020
033 H83 C8 single 1.059 0.020
033 H91 C9 single 1.059 0.020
033 H92 C9 single 1.059 0.020
033 H93 C9 single 1.059 0.020
033 C11 C12 double 1.387 0.020
033 H11 C11 single 1.083 0.020
033 O13 C12 single 1.370 0.020
033 C12 C14 single 1.490 0.020
033 C14 N15 single 1.330 0.020
033 O17 C14 double 1.220 0.020
033 N15 C16 single 1.350 0.020
033 H15 N15 single 1.010 0.020
033 C16 C18 single 1.390 0.020
033 C16 C22 double 1.390 0.020
033 C18 C19 double 1.390 0.020
033 H18 C18 single 1.083 0.020
033 C19 C20 single 1.390 0.020
033 H19 C19 single 1.083 0.020
033 C21 C20 double 1.390 0.020
033 C20 C27 single 1.487 0.020
033 C22 C21 single 1.390 0.020
033 H21 C21 single 1.083 0.020
033 H22 C22 single 1.083 0.020
033 C27 C28 single 1.390 0.020
033 C27 C32 double 1.390 0.020
033 C28 C29 double 1.390 0.020
033 H28 C28 single 1.083 0.020
033 C29 C30 single 1.390 0.020
033 H29 C29 single 1.083 0.020
033 C31 C30 double 1.390 0.020
033 C30 S37 single 1.595 0.020
033 C32 C31 single 1.390 0.020
033 H31 C31 single 1.083 0.020
033 H32 C32 single 1.083 0.020
033 S37 N38 single 1.600 0.020
033 O39 S37 double 1.436 0.020
033 O40 S37 double 1.436 0.020
033 N38 C41 single 1.450 0.020
033 H38 N38 single 1.010 0.020
033 C41 C42 single 1.500 0.020
033 H41 C41 single 1.099 0.020
033 O45 C42 deloc 1.250 0.020
033 C42 O50 deloc 1.250 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
033 O50 C42 O45 123.000 3.000
033 O50 C42 C41 118.500 3.000
033 O45 C42 C41 118.500 3.000
033 C42 C41 H41 108.810 3.000
033 C42 C41 C7 109.470 3.000
033 C42 C41 N38 111.600 3.000
033 H41 C41 C7 108.340 3.000
033 H41 C41 N38 108.550 3.000
033 C7 C41 N38 110.000 3.000
033 C41 C7 H7 108.340 3.000
033 C41 C7 C9 111.000 3.000
033 C41 C7 C8 111.000 3.000
033 H7 C7 C9 108.340 3.000
033 H7 C7 C8 108.340 3.000
033 C9 C7 C8 111.000 3.000
033 C7 C9 H93 109.470 3.000
033 C7 C9 H92 109.470 3.000
033 C7 C9 H91 109.470 3.000
033 H93 C9 H92 109.470 3.000
033 H93 C9 H91 109.470 3.000
033 H92 C9 H91 109.470 3.000
033 C7 C8 H83 109.470 3.000
033 C7 C8 H82 109.470 3.000
033 C7 C8 H81 109.470 3.000
033 H83 C8 H82 109.470 3.000
033 H83 C8 H81 109.470 3.000
033 H82 C8 H81 109.470 3.000
033 C41 N38 H38 118.500 3.000
033 C41 N38 S37 120.000 3.000
033 H38 N38 S37 120.000 3.000
033 N38 S37 O39 109.500 3.000
033 N38 S37 O40 109.500 3.000
033 N38 S37 C30 109.500 3.000
033 O39 S37 O40 109.500 3.000
033 O39 S37 C30 109.500 3.000
033 O40 S37 C30 109.500 3.000
033 S37 C30 C29 120.000 3.000
033 S37 C30 C31 120.000 3.000
033 C29 C30 C31 120.000 3.000
033 C30 C29 H29 120.000 3.000
033 C30 C29 C28 120.000 3.000
033 H29 C29 C28 120.000 3.000
033 C29 C28 H28 120.000 3.000
033 C29 C28 C27 120.000 3.000
033 H28 C28 C27 120.000 3.000
033 C30 C31 H31 120.000 3.000
033 C30 C31 C32 120.000 3.000
033 H31 C31 C32 120.000 3.000
033 C31 C32 H32 120.000 3.000
033 C31 C32 C27 120.000 3.000
033 H32 C32 C27 120.000 3.000
033 C32 C27 C20 120.000 3.000
033 C32 C27 C28 120.000 3.000
033 C20 C27 C28 120.000 3.000
033 C27 C20 C19 120.000 3.000
033 C27 C20 C21 120.000 3.000
033 C19 C20 C21 120.000 3.000
033 C20 C19 H19 120.000 3.000
033 C20 C19 C18 120.000 3.000
033 H19 C19 C18 120.000 3.000
033 C19 C18 H18 120.000 3.000
033 C19 C18 C16 120.000 3.000
033 H18 C18 C16 120.000 3.000
033 C20 C21 H21 120.000 3.000
033 C20 C21 C22 120.000 3.000
033 H21 C21 C22 120.000 3.000
033 C21 C22 H22 120.000 3.000
033 C21 C22 C16 120.000 3.000
033 H22 C22 C16 120.000 3.000
033 C22 C16 N15 120.000 3.000
033 C22 C16 C18 120.000 3.000
033 N15 C16 C18 120.000 3.000
033 C16 N15 H15 120.000 3.000
033 C16 N15 C14 120.000 3.000
033 H15 N15 C14 120.000 3.000
033 N15 C14 O17 123.000 3.000
033 N15 C14 C12 120.000 3.000
033 O17 C14 C12 120.500 3.000
033 C14 C12 C11 126.000 3.000
033 C14 C12 O13 108.000 3.000
033 C11 C12 O13 108.000 3.000
033 C12 C11 H11 126.000 3.000
033 C12 C11 C3 108.000 3.000
033 H11 C11 C3 108.000 3.000
033 C11 C3 C2 126.000 3.000
033 C11 C3 C4 120.000 3.000
033 C2 C3 C4 120.000 3.000
033 C3 C2 H2 120.000 3.000
033 C3 C2 C1 120.000 3.000
033 H2 C2 C1 120.000 3.000
033 C12 O13 C4 120.000 3.000
033 O13 C4 C5 120.000 3.000
033 O13 C4 C3 120.000 3.000
033 C5 C4 C3 120.000 3.000
033 C4 C5 H5 120.000 3.000
033 C4 C5 C6 120.000 3.000
033 H5 C5 C6 120.000 3.000
033 C5 C6 H6 120.000 3.000
033 C5 C6 C1 120.000 3.000
033 H6 C6 C1 120.000 3.000
033 C6 C1 H1 120.000 3.000
033 C6 C1 C2 120.000 3.000
033 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
033 var_1 O50 C42 C41 N38 -179.995 20.000 3
033 var_2 C42 C41 C7 C8 -54.990 20.000 3
033 var_3 C41 C7 C9 H91 -59.985 20.000 3
033 var_4 C41 C7 C8 H81 59.950 20.000 3
033 var_5 C42 C41 N38 S37 -94.919 20.000 3
033 var_6 C41 N38 S37 C30 64.977 20.000 1
033 var_7 N38 S37 C30 C31 90.010 20.000 1
033 CONST_1 S37 C30 C29 C28 180.000 0.000 0
033 CONST_2 C30 C29 C28 C27 0.000 0.000 0
033 CONST_3 S37 C30 C31 C32 180.000 0.000 0
033 CONST_4 C30 C31 C32 C27 0.000 0.000 0
033 CONST_5 C31 C32 C27 C20 180.000 0.000 0
033 CONST_6 C32 C27 C28 C29 0.000 0.000 0
033 CONST_7 C32 C27 C20 C21 180.000 0.000 0
033 CONST_8 C27 C20 C19 C18 180.000 0.000 0
033 CONST_9 C20 C19 C18 C16 0.000 0.000 0
033 CONST_10 C27 C20 C21 C22 180.000 0.000 0
033 CONST_11 C20 C21 C22 C16 0.000 0.000 0
033 CONST_12 C21 C22 C16 N15 180.000 0.000 0
033 CONST_13 C22 C16 C18 C19 0.000 0.000 0
033 var_8 C22 C16 N15 C14 33.500 20.000 1
033 CONST_14 C16 N15 C14 C12 180.000 0.000 0
033 var_9 N15 C14 C12 O13 0.055 20.000 1
033 CONST_15 C14 C12 C11 C3 180.000 0.000 0
033 CONST_16 C12 C11 C3 C2 180.000 0.000 0
033 CONST_17 C11 C3 C4 O13 0.000 0.000 0
033 CONST_18 C11 C3 C2 C1 180.000 0.000 0
033 CONST_19 C14 C12 O13 C4 180.000 0.000 0
033 CONST_20 C12 O13 C4 C5 180.000 0.000 0
033 CONST_21 O13 C4 C5 C6 180.000 0.000 0
033 CONST_22 C4 C5 C6 C1 0.000 0.000 0
033 CONST_23 C5 C6 C1 C2 0.000 0.000 0
033 CONST_24 C6 C1 C2 C3 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
033 chir_01 C7 C8 C9 C41 negativ
033 chir_02 S37 C30 N38 O39 positiv
033 chir_03 C41 C7 N38 C42 positiv
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
033 plan-1 C1 0.020
033 plan-1 C2 0.020
033 plan-1 C6 0.020
033 plan-1 H1 0.020
033 plan-1 C5 0.020
033 plan-1 C3 0.020
033 plan-1 H2 0.020
033 plan-1 C4 0.020
033 plan-1 C11 0.020
033 plan-1 C12 0.020
033 plan-1 O13 0.020
033 plan-1 H5 0.020
033 plan-1 H6 0.020
033 plan-1 H11 0.020
033 plan-1 C14 0.020
033 plan-2 C14 0.020
033 plan-2 C12 0.020
033 plan-2 N15 0.020
033 plan-2 O17 0.020
033 plan-2 H15 0.020
033 plan-3 N15 0.020
033 plan-3 C14 0.020
033 plan-3 C16 0.020
033 plan-3 H15 0.020
033 plan-4 C16 0.020
033 plan-4 N15 0.020
033 plan-4 C18 0.020
033 plan-4 C22 0.020
033 plan-4 C19 0.020
033 plan-4 C20 0.020
033 plan-4 C21 0.020
033 plan-4 H18 0.020
033 plan-4 H19 0.020
033 plan-4 C27 0.020
033 plan-4 H21 0.020
033 plan-4 H22 0.020
033 plan-4 H15 0.020
033 plan-5 C27 0.020
033 plan-5 C20 0.020
033 plan-5 C28 0.020
033 plan-5 C32 0.020
033 plan-5 C29 0.020
033 plan-5 C30 0.020
033 plan-5 C31 0.020
033 plan-5 H28 0.020
033 plan-5 H29 0.020
033 plan-5 S37 0.020
033 plan-5 H31 0.020
033 plan-5 H32 0.020
033 plan-6 N38 0.020
033 plan-6 S37 0.020
033 plan-6 C41 0.020
033 plan-6 H38 0.020
033 plan-7 C42 0.020
033 plan-7 C41 0.020
033 plan-7 O45 0.020
033 plan-7 O50 0.020
# ------------------------------------------------------
|
