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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
C28 C28 'N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MO' non-polymer 58 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C28
#
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
C28 O25 O OS 0.000 0.000 0.000 0.000
C28 S14 S ST 0.000 -0.966 -0.250 -1.013
C28 O21 O OS 0.000 -1.084 0.575 -2.163
C28 N15 N N 0.000 -0.465 -1.696 -1.647
C28 C30 C CH2 0.000 0.320 -2.651 -0.848
C28 H301 H H 0.000 -0.301 -3.507 -0.574
C28 H302 H H 0.000 0.688 -2.165 0.058
C28 C29 C CH2 0.000 1.503 -3.127 -1.690
C28 H291 H H 0.000 2.053 -3.894 -1.140
C28 H292 H H 0.000 2.164 -2.282 -1.893
C28 O28 O O2 0.000 1.030 -3.670 -2.921
C28 C27 C CH2 0.000 0.498 -2.594 -3.695
C28 H271 H H 0.000 0.272 -2.949 -4.702
C28 H272 H H 0.000 1.234 -1.789 -3.750
C28 C26 C CH2 0.000 -0.783 -2.072 -3.036
C28 H262 H H 0.000 -1.549 -2.851 -3.037
C28 H261 H H 0.000 -1.154 -1.198 -3.576
C28 C13 C CH2 0.000 -2.588 -0.649 -0.305
C28 H131 H H 0.000 -2.472 -1.423 0.456
C28 H132 H H 0.000 -3.250 -1.012 -1.094
C28 C11 C CH1 0.000 -3.189 0.606 0.330
C28 H11 H H 0.000 -3.305 1.385 -0.436
C28 C12 C C 0.000 -4.537 0.275 0.918
C28 O17 O O 0.000 -4.736 0.429 2.104
C28 N16 N NH1 0.000 -5.522 -0.193 0.125
C28 HN16 H H 0.000 -5.383 -0.247 -0.874
C28 C18 C CT 0.000 -6.793 -0.622 0.713
C28 C31 C CH2 0.000 -6.718 -1.847 1.626
C28 H311 H H 0.000 -7.583 -1.857 2.292
C28 H312 H H 0.000 -5.803 -1.801 2.221
C28 N32 N NH2 0.000 -6.712 -3.068 0.809
C28 H322 H H 0.000 -6.839 -3.013 -0.195
C28 H321 H H 0.000 -6.580 -3.974 1.244
C28 C20 C CH2 0.000 -8.056 -0.448 -0.134
C28 H201 H H 0.000 -8.989 -0.997 0.009
C28 H202 H H 0.000 -8.125 0.155 -1.042
C28 C19 C CH2 0.000 -7.809 0.465 1.069
C28 H192 H H 0.000 -8.191 0.292 2.078
C28 H191 H H 0.000 -7.327 1.443 1.027
C28 N9 N NH1 0.000 -2.299 1.093 1.392
C28 HN9 H H 0.000 -1.635 0.545 1.921
C28 C8 C CH1 0.000 -2.561 2.530 1.536
C28 H8 H H 0.000 -3.628 2.727 1.362
C28 C10 C CT 0.000 -1.726 3.307 0.516
C28 F24 F F 0.000 -0.367 3.056 0.738
C28 F23 F F 0.000 -1.975 4.676 0.654
C28 F22 F F 0.000 -2.071 2.897 -0.776
C28 C5 C CR6 0.000 -2.189 2.972 2.929
C28 C6 C CR16 0.000 -1.053 2.466 3.533
C28 H6 H H 0.000 -0.433 1.751 3.007
C28 C1 C CR16 0.000 -0.708 2.874 4.808
C28 H1 H H 0.000 0.186 2.483 5.278
C28 C4 C CR16 0.000 -2.988 3.876 3.604
C28 H4 H H 0.000 -3.881 4.267 3.132
C28 C3 C CR16 0.000 -2.647 4.282 4.879
C28 H3 H H 0.000 -3.273 4.992 5.407
C28 C2 C CR6 0.000 -1.507 3.781 5.484
C28 F7 F F 0.000 -1.173 4.175 6.732
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
C28 O25 n/a S14 START
C28 S14 O25 C13 .
C28 O21 S14 . .
C28 N15 S14 C30 .
C28 C30 N15 C29 .
C28 H301 C30 . .
C28 H302 C30 . .
C28 C29 C30 O28 .
C28 H291 C29 . .
C28 H292 C29 . .
C28 O28 C29 C27 .
C28 C27 O28 C26 .
C28 H271 C27 . .
C28 H272 C27 . .
C28 C26 C27 H261 .
C28 H262 C26 . .
C28 H261 C26 . .
C28 C13 S14 C11 .
C28 H131 C13 . .
C28 H132 C13 . .
C28 C11 C13 N9 .
C28 H11 C11 . .
C28 C12 C11 N16 .
C28 O17 C12 . .
C28 N16 C12 C18 .
C28 HN16 N16 . .
C28 C18 N16 C20 .
C28 C31 C18 N32 .
C28 H311 C31 . .
C28 H312 C31 . .
C28 N32 C31 H321 .
C28 H322 N32 . .
C28 H321 N32 . .
C28 C20 C18 C19 .
C28 H201 C20 . .
C28 H202 C20 . .
C28 C19 C20 H191 .
C28 H192 C19 . .
C28 H191 C19 . .
C28 N9 C11 C8 .
C28 HN9 N9 . .
C28 C8 N9 C5 .
C28 H8 C8 . .
C28 C10 C8 F22 .
C28 F24 C10 . .
C28 F23 C10 . .
C28 F22 C10 . .
C28 C5 C8 C4 .
C28 C6 C5 C1 .
C28 H6 C6 . .
C28 C1 C6 H1 .
C28 H1 C1 . .
C28 C4 C5 C3 .
C28 H4 C4 . .
C28 C3 C4 C2 .
C28 H3 C3 . .
C28 C2 C3 F7 .
C28 F7 C2 . END
C28 C2 C1 . ADD
C28 N15 C26 . ADD
C28 C18 C19 . 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
C28 C2 C1 single 1.390 0.020
C28 C2 C3 double 1.390 0.020
C28 F7 C2 single 1.345 0.020
C28 C4 C5 double 1.390 0.020
C28 C3 C4 single 1.390 0.020
C28 H4 C4 single 1.083 0.020
C28 C6 C5 single 1.390 0.020
C28 C5 C8 single 1.480 0.020
C28 C1 C6 double 1.390 0.020
C28 H6 C6 single 1.083 0.020
C28 H1 C1 single 1.083 0.020
C28 H3 C3 single 1.083 0.020
C28 C8 N9 single 1.450 0.020
C28 C10 C8 single 1.524 0.020
C28 H8 C8 single 1.099 0.020
C28 N9 C11 single 1.450 0.020
C28 HN9 N9 single 1.010 0.020
C28 F22 C10 single 1.320 0.020
C28 F23 C10 single 1.320 0.020
C28 F24 C10 single 1.320 0.020
C28 C12 C11 single 1.500 0.020
C28 C11 C13 single 1.524 0.020
C28 H11 C11 single 1.099 0.020
C28 N16 C12 single 1.330 0.020
C28 O17 C12 double 1.220 0.020
C28 C13 S14 single 1.662 0.020
C28 H131 C13 single 1.092 0.020
C28 H132 C13 single 1.092 0.020
C28 N15 S14 single 1.520 0.020
C28 O21 S14 double 1.436 0.020
C28 S14 O25 double 1.436 0.020
C28 N15 C26 single 1.455 0.020
C28 C30 N15 single 1.455 0.020
C28 C18 N16 single 1.450 0.020
C28 HN16 N16 single 1.010 0.020
C28 C18 C19 single 1.524 0.020
C28 C20 C18 single 1.524 0.020
C28 C31 C18 single 1.524 0.020
C28 C19 C20 single 1.524 0.020
C28 H191 C19 single 1.092 0.020
C28 H192 C19 single 1.092 0.020
C28 H201 C20 single 1.092 0.020
C28 H202 C20 single 1.092 0.020
C28 C26 C27 single 1.524 0.020
C28 H261 C26 single 1.092 0.020
C28 H262 C26 single 1.092 0.020
C28 C27 O28 single 1.426 0.020
C28 H271 C27 single 1.092 0.020
C28 H272 C27 single 1.092 0.020
C28 O28 C29 single 1.426 0.020
C28 C29 C30 single 1.524 0.020
C28 H291 C29 single 1.092 0.020
C28 H292 C29 single 1.092 0.020
C28 H301 C30 single 1.092 0.020
C28 H302 C30 single 1.092 0.020
C28 N32 C31 single 1.450 0.020
C28 H321 N32 single 1.010 0.020
C28 H322 N32 single 1.010 0.020
C28 H311 C31 single 1.092 0.020
C28 H312 C31 single 1.092 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
C28 O25 S14 O21 109.500 3.000
C28 O25 S14 N15 109.500 3.000
C28 O25 S14 C13 109.500 3.000
C28 O21 S14 N15 109.500 3.000
C28 O21 S14 C13 109.500 3.000
C28 N15 S14 C13 109.500 3.000
C28 S14 N15 C30 120.000 3.000
C28 S14 N15 C26 120.000 3.000
C28 C30 N15 C26 120.000 3.000
C28 N15 C30 H301 109.470 3.000
C28 N15 C30 H302 109.470 3.000
C28 N15 C30 C29 105.000 3.000
C28 H301 C30 H302 107.900 3.000
C28 H301 C30 C29 109.470 3.000
C28 H302 C30 C29 109.470 3.000
C28 C30 C29 H291 109.470 3.000
C28 C30 C29 H292 109.470 3.000
C28 C30 C29 O28 109.470 3.000
C28 H291 C29 H292 107.900 3.000
C28 H291 C29 O28 109.470 3.000
C28 H292 C29 O28 109.470 3.000
C28 C29 O28 C27 111.800 3.000
C28 O28 C27 H271 109.470 3.000
C28 O28 C27 H272 109.470 3.000
C28 O28 C27 C26 109.470 3.000
C28 H271 C27 H272 107.900 3.000
C28 H271 C27 C26 109.470 3.000
C28 H272 C27 C26 109.470 3.000
C28 C27 C26 H262 109.470 3.000
C28 C27 C26 H261 109.470 3.000
C28 C27 C26 N15 105.000 3.000
C28 H262 C26 H261 107.900 3.000
C28 H262 C26 N15 109.470 3.000
C28 H261 C26 N15 109.470 3.000
C28 S14 C13 H131 109.500 3.000
C28 S14 C13 H132 109.500 3.000
C28 S14 C13 C11 109.500 3.000
C28 H131 C13 H132 107.900 3.000
C28 H131 C13 C11 109.470 3.000
C28 H132 C13 C11 109.470 3.000
C28 C13 C11 H11 108.340 3.000
C28 C13 C11 C12 109.470 3.000
C28 C13 C11 N9 110.000 3.000
C28 H11 C11 C12 108.810 3.000
C28 H11 C11 N9 108.550 3.000
C28 C12 C11 N9 111.600 3.000
C28 C11 C12 O17 120.500 3.000
C28 C11 C12 N16 116.500 3.000
C28 O17 C12 N16 123.000 3.000
C28 C12 N16 HN16 120.000 3.000
C28 C12 N16 C18 121.500 3.000
C28 HN16 N16 C18 118.500 3.000
C28 N16 C18 C31 110.000 3.000
C28 N16 C18 C20 110.000 3.000
C28 N16 C18 C19 110.000 3.000
C28 C31 C18 C20 111.000 3.000
C28 C31 C18 C19 111.000 3.000
C28 C20 C18 C19 60.000 3.000
C28 C18 C31 H311 109.470 3.000
C28 C18 C31 H312 109.470 3.000
C28 C18 C31 N32 109.500 3.000
C28 H311 C31 H312 107.900 3.000
C28 H311 C31 N32 109.470 3.000
C28 H312 C31 N32 109.470 3.000
C28 C31 N32 H322 120.000 3.000
C28 C31 N32 H321 120.000 3.000
C28 H322 N32 H321 120.000 3.000
C28 C18 C20 H201 109.470 3.000
C28 C18 C20 H202 109.470 3.000
C28 C18 C20 C19 60.000 3.000
C28 H201 C20 H202 107.900 3.000
C28 H201 C20 C19 109.470 3.000
C28 H202 C20 C19 109.470 3.000
C28 C20 C19 H192 109.470 3.000
C28 C20 C19 H191 109.470 3.000
C28 C20 C19 C18 60.000 3.000
C28 H192 C19 H191 107.900 3.000
C28 H192 C19 C18 109.470 3.000
C28 H191 C19 C18 109.470 3.000
C28 C11 N9 HN9 118.500 3.000
C28 C11 N9 C8 120.000 3.000
C28 HN9 N9 C8 118.500 3.000
C28 N9 C8 H8 108.550 3.000
C28 N9 C8 C10 110.000 3.000
C28 N9 C8 C5 109.470 3.000
C28 H8 C8 C10 108.340 3.000
C28 H8 C8 C5 109.470 3.000
C28 C10 C8 C5 109.470 3.000
C28 C8 C10 F24 109.470 3.000
C28 C8 C10 F23 109.470 3.000
C28 C8 C10 F22 109.470 3.000
C28 F24 C10 F23 109.470 3.000
C28 F24 C10 F22 109.470 3.000
C28 F23 C10 F22 109.470 3.000
C28 C8 C5 C6 120.000 3.000
C28 C8 C5 C4 120.000 3.000
C28 C6 C5 C4 120.000 3.000
C28 C5 C6 H6 120.000 3.000
C28 C5 C6 C1 120.000 3.000
C28 H6 C6 C1 120.000 3.000
C28 C6 C1 H1 120.000 3.000
C28 C6 C1 C2 120.000 3.000
C28 H1 C1 C2 120.000 3.000
C28 C5 C4 H4 120.000 3.000
C28 C5 C4 C3 120.000 3.000
C28 H4 C4 C3 120.000 3.000
C28 C4 C3 H3 120.000 3.000
C28 C4 C3 C2 120.000 3.000
C28 H3 C3 C2 120.000 3.000
C28 C3 C2 F7 120.000 3.000
C28 C3 C2 C1 120.000 3.000
C28 F7 C2 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
C28 var_1 O25 S14 N15 C30 25.847 20.000 1
C28 var_2 S14 N15 C26 C27 120.000 20.000 1
C28 var_3 S14 N15 C30 C29 -120.000 20.000 1
C28 var_4 N15 C30 C29 O28 -60.000 20.000 3
C28 var_5 C30 C29 O28 C27 60.000 20.000 1
C28 var_6 C29 O28 C27 C26 -60.000 20.000 1
C28 var_7 O28 C27 C26 N15 60.000 20.000 3
C28 var_8 O25 S14 C13 C11 70.299 20.000 1
C28 var_9 S14 C13 C11 N9 -60.064 20.000 3
C28 var_10 C13 C11 C12 N16 -60.028 20.000 3
C28 CONST_1 C11 C12 N16 C18 180.000 0.000 0
C28 var_11 C12 N16 C18 C20 148.942 20.000 1
C28 var_12 N16 C18 C19 C20 107.443 20.000 1
C28 var_13 N16 C18 C31 N32 -81.429 20.000 1
C28 var_14 C18 C31 N32 H321 174.430 20.000 1
C28 var_15 N16 C18 C20 C19 -107.480 20.000 1
C28 var_16 C13 C11 N9 C8 155.019 20.000 3
C28 var_17 C11 N9 C8 C5 155.060 20.000 3
C28 var_18 N9 C8 C10 F22 60.046 20.000 1
C28 var_19 N9 C8 C5 C4 -139.957 20.000 1
C28 CONST_2 C8 C5 C6 C1 180.000 0.000 0
C28 CONST_3 C5 C6 C1 C2 0.000 0.000 0
C28 CONST_4 C8 C5 C4 C3 180.000 0.000 0
C28 CONST_5 C5 C4 C3 C2 0.000 0.000 0
C28 CONST_6 C4 C3 C2 F7 180.000 0.000 0
C28 CONST_7 C3 C2 C1 C6 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
C28 chir_01 C8 C5 N9 C10 positiv
C28 chir_02 C10 C8 F22 F23 negativ
C28 chir_03 C11 N9 C12 C13 positiv
C28 chir_04 S14 C13 N15 O21 negativ
C28 chir_05 C18 N16 C19 C20 negativ
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
C28 plan-1 C2 0.020
C28 plan-1 C1 0.020
C28 plan-1 C3 0.020
C28 plan-1 F7 0.020
C28 plan-1 C4 0.020
C28 plan-1 C5 0.020
C28 plan-1 C6 0.020
C28 plan-1 H4 0.020
C28 plan-1 C8 0.020
C28 plan-1 H6 0.020
C28 plan-1 H1 0.020
C28 plan-1 H3 0.020
C28 plan-2 N9 0.020
C28 plan-2 C8 0.020
C28 plan-2 C11 0.020
C28 plan-2 HN9 0.020
C28 plan-3 C12 0.020
C28 plan-3 C11 0.020
C28 plan-3 N16 0.020
C28 plan-3 O17 0.020
C28 plan-3 HN16 0.020
C28 plan-4 N15 0.020
C28 plan-4 S14 0.020
C28 plan-4 C26 0.020
C28 plan-4 C30 0.020
C28 plan-5 N16 0.020
C28 plan-5 C12 0.020
C28 plan-5 C18 0.020
C28 plan-5 HN16 0.020
C28 plan-6 N32 0.020
C28 plan-6 C31 0.020
C28 plan-6 H321 0.020
C28 plan-6 H322 0.020
# ------------------------------------------------------
|
