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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
C0M C0M 'N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPA' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C0M
#
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
C0M O14 O O 0.000 0.000 0.000 0.000
C0M C13 C C 0.000 0.274 -0.794 -0.897
C0M C15 C CR6 0.000 1.653 -0.924 -1.399
C0M C16 C CR66 0.000 2.143 -0.126 -2.436
C0M C17 C CR66 0.000 3.479 -0.308 -2.866
C0M C24 C CR16 0.000 3.981 0.488 -3.907
C0M H24 H H 0.000 5.002 0.353 -4.241
C0M C23 C CR16 0.000 3.177 1.451 -4.517
C0M H23 H H 0.000 3.576 2.060 -5.319
C0M C22 C CR16 0.000 1.863 1.631 -4.095
C0M H22 H H 0.000 1.240 2.379 -4.570
C0M C21 C CR16 0.000 1.348 0.848 -3.062
C0M H21 H H 0.000 0.324 0.993 -2.740
C0M C18 C CR16 0.000 4.274 -1.282 -2.240
C0M H18 H H 0.000 5.297 -1.428 -2.564
C0M C19 C CR16 0.000 3.759 -2.065 -1.207
C0M H19 H H 0.000 4.382 -2.813 -0.732
C0M C20 C CR16 0.000 2.445 -1.886 -0.785
C0M H20 H H 0.000 2.043 -2.492 0.017
C0M N12 N NH1 0.000 -0.703 -1.609 -1.540
C0M HN12 H H 0.000 -0.349 -2.220 -2.262
C0M C8 C CR5 0.000 -2.052 -1.682 -1.319
C0M C7 C CR5 0.000 -3.034 -2.450 -1.909
C0M C10 C CSP 0.000 -2.763 -3.384 -2.958
C0M N11 N NS 0.000 -2.543 -4.142 -3.809
C0M C2 C CR5 0.000 -4.320 -2.191 -1.352
C0M S9 S S2 0.000 -2.682 -0.655 -0.102
C0M C3 C CR5 0.000 -4.264 -1.230 -0.363
C0M C4 C CH2 0.000 -5.430 -0.732 0.432
C0M H41 H H 0.000 -5.463 0.358 0.370
C0M H42 H H 0.000 -5.305 -1.032 1.474
C0M N5 N N 0.000 -6.692 -1.296 -0.098
C0M C6 C CH2 0.000 -6.637 -2.682 -0.603
C0M H61 H H 0.000 -7.629 -2.958 -0.966
C0M H62 H H 0.000 -6.357 -3.340 0.223
C0M C1 C CH2 0.000 -5.617 -2.822 -1.740
C0M H12 H H 0.000 -6.009 -2.332 -2.633
C0M H11 H H 0.000 -5.459 -3.883 -1.948
C0M C25 C C 0.000 -7.929 -0.649 -0.018
C0M O26 O O 0.000 -8.984 -1.113 -0.457
C0M C27 C CH2 0.000 -7.935 0.703 0.649
C0M H271 H H 0.000 -7.271 1.374 0.100
C0M H272 H H 0.000 -7.577 0.596 1.675
C0M C28 C CH2 0.000 -9.339 1.277 0.660
C0M H281 H H 0.000 -9.991 0.598 1.212
C0M H282 H H 0.000 -9.691 1.361 -0.371
C0M N29 N NT 0.000 -9.359 2.596 1.292
C0M C30 C CH2 0.000 -10.705 3.182 1.216
C0M H301 H H 0.000 -11.398 2.533 1.757
C0M H302 H H 0.000 -11.003 3.236 0.167
C0M C31 C CH2 0.000 -10.732 4.583 1.829
C0M H311 H H 0.000 -11.760 4.951 1.808
C0M H312 H H 0.000 -10.100 5.237 1.225
C0M C32 C CH2 0.000 -10.225 4.569 3.266
C0M H321 H H 0.000 -10.941 4.030 3.890
C0M H322 H H 0.000 -10.137 5.598 3.621
C0M C33 C CH2 0.000 -8.865 3.885 3.345
C0M H331 H H 0.000 -8.591 3.780 4.397
C0M H332 H H 0.000 -8.130 4.516 2.840
C0M C34 C CH2 0.000 -8.896 2.506 2.683
C0M H342 H H 0.000 -9.571 1.863 3.252
C0M H341 H H 0.000 -7.888 2.086 2.707
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
C0M O14 n/a C13 START
C0M C13 O14 N12 .
C0M C15 C13 C16 .
C0M C16 C15 C17 .
C0M C17 C16 C18 .
C0M C24 C17 C23 .
C0M H24 C24 . .
C0M C23 C24 C22 .
C0M H23 C23 . .
C0M C22 C23 C21 .
C0M H22 C22 . .
C0M C21 C22 H21 .
C0M H21 C21 . .
C0M C18 C17 C19 .
C0M H18 C18 . .
C0M C19 C18 C20 .
C0M H19 C19 . .
C0M C20 C19 H20 .
C0M H20 C20 . .
C0M N12 C13 C8 .
C0M HN12 N12 . .
C0M C8 N12 S9 .
C0M C7 C8 C2 .
C0M C10 C7 N11 .
C0M N11 C10 . .
C0M C2 C7 . .
C0M S9 C8 C3 .
C0M C3 S9 C4 .
C0M C4 C3 N5 .
C0M H41 C4 . .
C0M H42 C4 . .
C0M N5 C4 C25 .
C0M C6 N5 C1 .
C0M H61 C6 . .
C0M H62 C6 . .
C0M C1 C6 H11 .
C0M H12 C1 . .
C0M H11 C1 . .
C0M C25 N5 C27 .
C0M O26 C25 . .
C0M C27 C25 C28 .
C0M H271 C27 . .
C0M H272 C27 . .
C0M C28 C27 N29 .
C0M H281 C28 . .
C0M H282 C28 . .
C0M N29 C28 C30 .
C0M C30 N29 C31 .
C0M H301 C30 . .
C0M H302 C30 . .
C0M C31 C30 C32 .
C0M H311 C31 . .
C0M H312 C31 . .
C0M C32 C31 C33 .
C0M H321 C32 . .
C0M H322 C32 . .
C0M C33 C32 C34 .
C0M H331 C33 . .
C0M H332 C33 . .
C0M C34 C33 H341 .
C0M H342 C34 . .
C0M H341 C34 . END
C0M C1 C2 . ADD
C0M C2 C3 . ADD
C0M N29 C34 . ADD
C0M C15 C20 . ADD
C0M C16 C21 . 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
C0M C1 C6 single 1.524 0.020
C0M C1 C2 single 1.510 0.020
C0M H11 C1 single 1.092 0.020
C0M H12 C1 single 1.092 0.020
C0M C2 C3 double 1.490 0.020
C0M C2 C7 single 1.490 0.020
C0M O26 C25 double 1.220 0.020
C0M C25 N5 single 1.330 0.020
C0M C27 C25 single 1.510 0.020
C0M C28 C27 single 1.524 0.020
C0M H271 C27 single 1.092 0.020
C0M H272 C27 single 1.092 0.020
C0M N29 C28 single 1.469 0.020
C0M H281 C28 single 1.092 0.020
C0M H282 C28 single 1.092 0.020
C0M C30 N29 single 1.469 0.020
C0M N29 C34 single 1.469 0.020
C0M C34 C33 single 1.524 0.020
C0M H341 C34 single 1.092 0.020
C0M H342 C34 single 1.092 0.020
C0M C33 C32 single 1.524 0.020
C0M H331 C33 single 1.092 0.020
C0M H332 C33 single 1.092 0.020
C0M C32 C31 single 1.524 0.020
C0M H321 C32 single 1.092 0.020
C0M H322 C32 single 1.092 0.020
C0M C31 C30 single 1.524 0.020
C0M H311 C31 single 1.092 0.020
C0M H312 C31 single 1.092 0.020
C0M H301 C30 single 1.092 0.020
C0M H302 C30 single 1.092 0.020
C0M C6 N5 single 1.455 0.020
C0M N5 C4 single 1.455 0.020
C0M H61 C6 single 1.092 0.020
C0M H62 C6 single 1.092 0.020
C0M C4 C3 single 1.510 0.020
C0M H41 C4 single 1.092 0.020
C0M H42 C4 single 1.092 0.020
C0M C3 S9 single 1.745 0.020
C0M S9 C8 single 1.745 0.020
C0M C7 C8 double 1.490 0.020
C0M C8 N12 single 1.350 0.020
C0M C10 C7 single 1.335 0.020
C0M N11 C10 triple 1.158 0.020
C0M N12 C13 single 1.330 0.020
C0M HN12 N12 single 1.010 0.020
C0M C13 O14 double 1.220 0.020
C0M C15 C13 single 1.500 0.020
C0M C16 C15 double 1.490 0.020
C0M C15 C20 single 1.390 0.020
C0M C20 C19 double 1.390 0.020
C0M H20 C20 single 1.083 0.020
C0M C19 C18 single 1.390 0.020
C0M H19 C19 single 1.083 0.020
C0M C18 C17 double 1.390 0.020
C0M H18 C18 single 1.083 0.020
C0M C16 C21 single 1.390 0.020
C0M C17 C16 single 1.490 0.020
C0M C21 C22 double 1.390 0.020
C0M H21 C21 single 1.083 0.020
C0M C22 C23 single 1.390 0.020
C0M H22 C22 single 1.083 0.020
C0M C23 C24 double 1.390 0.020
C0M H23 C23 single 1.083 0.020
C0M C24 C17 single 1.390 0.020
C0M 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
C0M O14 C13 C15 120.500 3.000
C0M O14 C13 N12 123.000 3.000
C0M C15 C13 N12 120.000 3.000
C0M C13 C15 C16 120.000 3.000
C0M C13 C15 C20 120.000 3.000
C0M C16 C15 C20 120.000 3.000
C0M C15 C16 C17 120.000 3.000
C0M C15 C16 C21 120.000 3.000
C0M C17 C16 C21 120.000 3.000
C0M C16 C17 C24 120.000 3.000
C0M C16 C17 C18 120.000 3.000
C0M C24 C17 C18 120.000 3.000
C0M C17 C24 H24 120.000 3.000
C0M C17 C24 C23 120.000 3.000
C0M H24 C24 C23 120.000 3.000
C0M C24 C23 H23 120.000 3.000
C0M C24 C23 C22 120.000 3.000
C0M H23 C23 C22 120.000 3.000
C0M C23 C22 H22 120.000 3.000
C0M C23 C22 C21 120.000 3.000
C0M H22 C22 C21 120.000 3.000
C0M C22 C21 H21 120.000 3.000
C0M C22 C21 C16 120.000 3.000
C0M H21 C21 C16 120.000 3.000
C0M C17 C18 H18 120.000 3.000
C0M C17 C18 C19 120.000 3.000
C0M H18 C18 C19 120.000 3.000
C0M C18 C19 H19 120.000 3.000
C0M C18 C19 C20 120.000 3.000
C0M H19 C19 C20 120.000 3.000
C0M C19 C20 H20 120.000 3.000
C0M C19 C20 C15 120.000 3.000
C0M H20 C20 C15 120.000 3.000
C0M C13 N12 HN12 120.000 3.000
C0M C13 N12 C8 120.000 3.000
C0M HN12 N12 C8 120.000 3.000
C0M N12 C8 C7 108.000 3.000
C0M N12 C8 S9 108.000 3.000
C0M C7 C8 S9 108.000 3.000
C0M C8 C7 C10 108.000 3.000
C0M C8 C7 C2 108.000 3.000
C0M C10 C7 C2 108.000 3.000
C0M C7 C10 N11 180.000 3.000
C0M C7 C2 C1 126.000 3.000
C0M C7 C2 C3 108.000 3.000
C0M C1 C2 C3 126.000 3.000
C0M C8 S9 C3 91.722 3.000
C0M S9 C3 C4 108.000 3.000
C0M S9 C3 C2 108.000 3.000
C0M C4 C3 C2 126.000 3.000
C0M C3 C4 H41 109.470 3.000
C0M C3 C4 H42 109.470 3.000
C0M C3 C4 N5 109.500 3.000
C0M H41 C4 H42 107.900 3.000
C0M H41 C4 N5 109.470 3.000
C0M H42 C4 N5 109.470 3.000
C0M C4 N5 C6 120.000 3.000
C0M C4 N5 C25 127.000 3.000
C0M C6 N5 C25 127.000 3.000
C0M N5 C6 H61 109.470 3.000
C0M N5 C6 H62 109.470 3.000
C0M N5 C6 C1 105.000 3.000
C0M H61 C6 H62 107.900 3.000
C0M H61 C6 C1 109.470 3.000
C0M H62 C6 C1 109.470 3.000
C0M C6 C1 H12 109.470 3.000
C0M C6 C1 H11 109.470 3.000
C0M C6 C1 C2 109.470 3.000
C0M H12 C1 H11 107.900 3.000
C0M H12 C1 C2 109.470 3.000
C0M H11 C1 C2 109.470 3.000
C0M N5 C25 O26 123.000 3.000
C0M N5 C25 C27 116.500 3.000
C0M O26 C25 C27 120.500 3.000
C0M C25 C27 H271 109.470 3.000
C0M C25 C27 H272 109.470 3.000
C0M C25 C27 C28 109.470 3.000
C0M H271 C27 H272 107.900 3.000
C0M H271 C27 C28 109.470 3.000
C0M H272 C27 C28 109.470 3.000
C0M C27 C28 H281 109.470 3.000
C0M C27 C28 H282 109.470 3.000
C0M C27 C28 N29 109.470 3.000
C0M H281 C28 H282 107.900 3.000
C0M H281 C28 N29 109.470 3.000
C0M H282 C28 N29 109.470 3.000
C0M C28 N29 C30 109.470 3.000
C0M C28 N29 C34 109.470 3.000
C0M C30 N29 C34 109.470 3.000
C0M N29 C30 H301 109.470 3.000
C0M N29 C30 H302 109.470 3.000
C0M N29 C30 C31 109.470 3.000
C0M H301 C30 H302 107.900 3.000
C0M H301 C30 C31 109.470 3.000
C0M H302 C30 C31 109.470 3.000
C0M C30 C31 H311 109.470 3.000
C0M C30 C31 H312 109.470 3.000
C0M C30 C31 C32 111.000 3.000
C0M H311 C31 H312 107.900 3.000
C0M H311 C31 C32 109.470 3.000
C0M H312 C31 C32 109.470 3.000
C0M C31 C32 H321 109.470 3.000
C0M C31 C32 H322 109.470 3.000
C0M C31 C32 C33 111.000 3.000
C0M H321 C32 H322 107.900 3.000
C0M H321 C32 C33 109.470 3.000
C0M H322 C32 C33 109.470 3.000
C0M C32 C33 H331 109.470 3.000
C0M C32 C33 H332 109.470 3.000
C0M C32 C33 C34 111.000 3.000
C0M H331 C33 H332 107.900 3.000
C0M H331 C33 C34 109.470 3.000
C0M H332 C33 C34 109.470 3.000
C0M C33 C34 H342 109.470 3.000
C0M C33 C34 H341 109.470 3.000
C0M C33 C34 N29 109.470 3.000
C0M H342 C34 H341 107.900 3.000
C0M H342 C34 N29 109.470 3.000
C0M H341 C34 N29 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
C0M var_1 O14 C13 C15 C16 -88.300 20.000 1
C0M CONST_1 C13 C15 C20 C19 180.000 0.000 0
C0M CONST_2 C13 C15 C16 C17 180.000 0.000 0
C0M CONST_3 C15 C16 C21 C22 180.000 0.000 0
C0M CONST_4 C15 C16 C17 C18 0.000 0.000 0
C0M CONST_5 C16 C17 C24 C23 0.000 0.000 0
C0M CONST_6 C17 C24 C23 C22 0.000 0.000 0
C0M CONST_7 C24 C23 C22 C21 0.000 0.000 0
C0M CONST_8 C23 C22 C21 C16 0.000 0.000 0
C0M CONST_9 C16 C17 C18 C19 0.000 0.000 0
C0M CONST_10 C17 C18 C19 C20 0.000 0.000 0
C0M CONST_11 C18 C19 C20 C15 0.000 0.000 0
C0M CONST_12 O14 C13 N12 C8 0.000 0.000 0
C0M var_2 C13 N12 C8 S9 0.105 20.000 1
C0M CONST_13 N12 C8 C7 C2 180.000 0.000 0
C0M var_3 C8 C7 C10 N11 -162.786 20.000 1
C0M CONST_14 C8 C7 C2 C1 180.000 0.000 0
C0M CONST_15 C7 C2 C3 S9 0.000 0.000 0
C0M CONST_16 N12 C8 S9 C3 180.000 0.000 0
C0M CONST_17 C8 S9 C3 C4 180.000 0.000 0
C0M var_4 S9 C3 C4 N5 180.000 20.000 2
C0M var_5 C3 C4 N5 C25 -150.000 20.000 1
C0M var_6 C4 N5 C6 C1 -60.000 20.000 1
C0M var_7 N5 C6 C1 C2 60.000 20.000 3
C0M var_8 C6 C1 C2 C7 150.000 20.000 2
C0M CONST_18 C4 N5 C25 C27 0.000 0.000 0
C0M var_9 N5 C25 C27 C28 -179.996 20.000 3
C0M var_10 C25 C27 C28 N29 -179.415 20.000 3
C0M var_11 C27 C28 N29 C30 176.211 20.000 1
C0M var_12 C28 N29 C34 C33 180.000 20.000 1
C0M var_13 C28 N29 C30 C31 180.000 20.000 1
C0M var_14 N29 C30 C31 C32 -60.000 20.000 3
C0M var_15 C30 C31 C32 C33 60.000 20.000 3
C0M var_16 C31 C32 C33 C34 -60.000 20.000 3
C0M var_17 C32 C33 C34 N29 60.000 20.000 3
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
C0M chir_01 N29 C28 C34 C30 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
C0M plan-1 C2 0.020
C0M plan-1 C1 0.020
C0M plan-1 C3 0.020
C0M plan-1 C7 0.020
C0M plan-1 S9 0.020
C0M plan-1 C8 0.020
C0M plan-1 C4 0.020
C0M plan-1 N12 0.020
C0M plan-1 C10 0.020
C0M plan-1 HN12 0.020
C0M plan-2 C25 0.020
C0M plan-2 O26 0.020
C0M plan-2 C27 0.020
C0M plan-2 N5 0.020
C0M plan-3 N5 0.020
C0M plan-3 C25 0.020
C0M plan-3 C6 0.020
C0M plan-3 C4 0.020
C0M plan-4 N12 0.020
C0M plan-4 C8 0.020
C0M plan-4 C13 0.020
C0M plan-4 HN12 0.020
C0M plan-5 C13 0.020
C0M plan-5 N12 0.020
C0M plan-5 O14 0.020
C0M plan-5 C15 0.020
C0M plan-5 HN12 0.020
C0M plan-6 C15 0.020
C0M plan-6 C13 0.020
C0M plan-6 C20 0.020
C0M plan-6 C16 0.020
C0M plan-6 C19 0.020
C0M plan-6 C18 0.020
C0M plan-6 H20 0.020
C0M plan-6 H19 0.020
C0M plan-6 C17 0.020
C0M plan-6 H18 0.020
C0M plan-6 C21 0.020
C0M plan-6 C22 0.020
C0M plan-6 C23 0.020
C0M plan-6 C24 0.020
C0M plan-6 H21 0.020
C0M plan-6 H22 0.020
C0M plan-6 H23 0.020
C0M plan-6 H24 0.020
# ------------------------------------------------------
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