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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
VDN VDN '2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-Y' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDN
#
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
VDN O27 O O 0.000 0.000 0.000 0.000
VDN C23 C CR6 0.000 -0.999 0.502 -0.484
VDN N22 N NRD6 0.000 -2.201 0.337 0.101
VDN C24 C CR56 0.000 -0.916 1.290 -1.720
VDN C28 C CR5 0.000 0.088 1.654 -2.559
VDN C31 C CH3 0.000 1.545 1.295 -2.411
VDN H313 H H 0.000 1.631 0.359 -1.921
VDN H312 H H 0.000 1.993 1.234 -3.369
VDN H311 H H 0.000 2.036 2.039 -1.839
VDN N29 N NRD5 0.000 -0.448 2.387 -3.538
VDN C30 C CR5 0.000 -1.740 2.497 -3.349
VDN C32 C CH2 0.000 -2.692 3.250 -4.241
VDN H321 H H 0.000 -2.167 4.083 -4.713
VDN H322 H H 0.000 -3.522 3.635 -3.644
VDN C33 C CH2 0.000 -3.232 2.308 -5.320
VDN H331 H H 0.000 -3.756 1.475 -4.847
VDN H332 H H 0.000 -2.402 1.923 -5.915
VDN C34 C CH3 0.000 -4.200 3.073 -6.227
VDN H343 H H 0.000 -5.008 3.448 -5.651
VDN H342 H H 0.000 -3.694 3.882 -6.688
VDN H341 H H 0.000 -4.577 2.423 -6.976
VDN N25 N NR56 0.000 -2.077 1.839 -2.231
VDN N26 N NR16 0.000 -3.278 1.615 -1.549
VDN H26 H H 0.000 -4.164 2.018 -1.916
VDN C21 C CR6 0.000 -3.291 0.871 -0.406
VDN C9 C CR6 0.000 -4.574 0.656 0.286
VDN C4 C CR6 0.000 -4.633 0.688 1.688
VDN O3 O O2 0.000 -3.511 0.922 2.412
VDN C2 C CH2 0.000 -3.896 0.906 3.788
VDN H21 H H 0.000 -4.321 -0.069 4.034
VDN H22 H H 0.000 -4.642 1.683 3.965
VDN C1 C CH3 0.000 -2.670 1.165 4.664
VDN H13 H H 0.000 -1.943 0.412 4.493
VDN H12 H H 0.000 -2.255 2.112 4.427
VDN H11 H H 0.000 -2.952 1.153 5.686
VDN C8 C CR16 0.000 -5.737 0.415 -0.448
VDN H8 H H 0.000 -5.699 0.385 -1.530
VDN C7 C CR6 0.000 -6.933 0.215 0.205
VDN C6 C CR16 0.000 -6.989 0.254 1.589
VDN H6 H H 0.000 -7.933 0.097 2.095
VDN C5 C CR16 0.000 -5.847 0.492 2.328
VDN H5 H H 0.000 -5.900 0.526 3.409
VDN S10 S ST 0.000 -8.400 -0.089 -0.723
VDN O11 O OS 0.000 -9.478 0.275 0.128
VDN O12 O OS 0.000 -8.156 0.445 -2.016
VDN N14 N N 0.000 -8.523 -1.728 -0.928
VDN C19 C CH2 0.000 -9.241 -2.563 0.048
VDN H191 H H 0.000 -9.800 -1.931 0.740
VDN H192 H H 0.000 -8.531 -3.175 0.609
VDN C18 C CH2 0.000 -10.211 -3.472 -0.714
VDN H181 H H 0.000 -10.964 -2.859 -1.214
VDN H182 H H 0.000 -10.701 -4.149 -0.011
VDN N17 N NT 0.000 -9.472 -4.253 -1.712
VDN C16 C CH2 0.000 -8.974 -3.312 -2.722
VDN H161 H H 0.000 -9.805 -2.714 -3.101
VDN H162 H H 0.000 -8.524 -3.871 -3.546
VDN C15 C CH2 0.000 -7.926 -2.392 -2.096
VDN H152 H H 0.000 -7.611 -1.640 -2.822
VDN H151 H H 0.000 -7.060 -2.977 -1.780
VDN C20 C CH2 0.000 -10.454 -5.114 -2.386
VDN H201 H H 0.000 -11.215 -4.493 -2.862
VDN H202 H H 0.000 -10.927 -5.769 -1.651
VDN C13 C CH3 0.000 -9.747 -5.960 -3.446
VDN H133 H H 0.000 -9.286 -5.327 -4.160
VDN H132 H H 0.000 -9.008 -6.565 -2.985
VDN H131 H H 0.000 -10.453 -6.583 -3.934
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
VDN O27 n/a C23 START
VDN C23 O27 C24 .
VDN N22 C23 . .
VDN C24 C23 C28 .
VDN C28 C24 N29 .
VDN C31 C28 H311 .
VDN H313 C31 . .
VDN H312 C31 . .
VDN H311 C31 . .
VDN N29 C28 C30 .
VDN C30 N29 N25 .
VDN C32 C30 C33 .
VDN H321 C32 . .
VDN H322 C32 . .
VDN C33 C32 C34 .
VDN H331 C33 . .
VDN H332 C33 . .
VDN C34 C33 H341 .
VDN H343 C34 . .
VDN H342 C34 . .
VDN H341 C34 . .
VDN N25 C30 N26 .
VDN N26 N25 C21 .
VDN H26 N26 . .
VDN C21 N26 C9 .
VDN C9 C21 C8 .
VDN C4 C9 O3 .
VDN O3 C4 C2 .
VDN C2 O3 C1 .
VDN H21 C2 . .
VDN H22 C2 . .
VDN C1 C2 H11 .
VDN H13 C1 . .
VDN H12 C1 . .
VDN H11 C1 . .
VDN C8 C9 C7 .
VDN H8 C8 . .
VDN C7 C8 S10 .
VDN C6 C7 C5 .
VDN H6 C6 . .
VDN C5 C6 H5 .
VDN H5 C5 . .
VDN S10 C7 N14 .
VDN O11 S10 . .
VDN O12 S10 . .
VDN N14 S10 C19 .
VDN C19 N14 C18 .
VDN H191 C19 . .
VDN H192 C19 . .
VDN C18 C19 N17 .
VDN H181 C18 . .
VDN H182 C18 . .
VDN N17 C18 C20 .
VDN C16 N17 C15 .
VDN H161 C16 . .
VDN H162 C16 . .
VDN C15 C16 H151 .
VDN H152 C15 . .
VDN H151 C15 . .
VDN C20 N17 C13 .
VDN H201 C20 . .
VDN H202 C20 . .
VDN C13 C20 H131 .
VDN H133 C13 . .
VDN H132 C13 . .
VDN H131 C13 . END
VDN C4 C5 . ADD
VDN N14 C15 . ADD
VDN C21 N22 . ADD
VDN C24 N25 . 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
VDN C1 C2 single 1.513 0.020
VDN H11 C1 single 1.059 0.020
VDN H12 C1 single 1.059 0.020
VDN H13 C1 single 1.059 0.020
VDN C2 O3 single 1.426 0.020
VDN H21 C2 single 1.092 0.020
VDN H22 C2 single 1.092 0.020
VDN O3 C4 single 1.370 0.020
VDN C4 C5 double 1.390 0.020
VDN C4 C9 single 1.487 0.020
VDN C5 C6 single 1.390 0.020
VDN H5 C5 single 1.083 0.020
VDN C6 C7 double 1.390 0.020
VDN H6 C6 single 1.083 0.020
VDN C7 C8 single 1.390 0.020
VDN S10 C7 single 1.595 0.020
VDN C8 C9 double 1.390 0.020
VDN H8 C8 single 1.083 0.020
VDN C9 C21 single 1.487 0.020
VDN O11 S10 double 1.436 0.020
VDN O12 S10 double 1.436 0.020
VDN N14 S10 single 1.520 0.020
VDN C13 C20 single 1.513 0.020
VDN H131 C13 single 1.059 0.020
VDN H132 C13 single 1.059 0.020
VDN H133 C13 single 1.059 0.020
VDN N14 C15 single 1.455 0.020
VDN C19 N14 single 1.455 0.020
VDN C15 C16 single 1.524 0.020
VDN H151 C15 single 1.092 0.020
VDN H152 C15 single 1.092 0.020
VDN C16 N17 single 1.469 0.020
VDN H161 C16 single 1.092 0.020
VDN H162 C16 single 1.092 0.020
VDN N17 C18 single 1.469 0.020
VDN C20 N17 single 1.469 0.020
VDN C18 C19 single 1.524 0.020
VDN H181 C18 single 1.092 0.020
VDN H182 C18 single 1.092 0.020
VDN H191 C19 single 1.092 0.020
VDN H192 C19 single 1.092 0.020
VDN H201 C20 single 1.092 0.020
VDN H202 C20 single 1.092 0.020
VDN C21 N22 double 1.350 0.020
VDN C21 N26 single 1.337 0.020
VDN N22 C23 single 1.350 0.020
VDN C24 C23 single 1.490 0.020
VDN C23 O27 double 1.250 0.020
VDN C24 N25 single 1.337 0.020
VDN C28 C24 double 1.490 0.020
VDN N26 N25 single 1.400 0.020
VDN N25 C30 single 1.337 0.020
VDN H26 N26 single 1.040 0.020
VDN N29 C28 single 1.350 0.020
VDN C31 C28 single 1.506 0.020
VDN C30 N29 double 1.350 0.020
VDN C32 C30 single 1.510 0.020
VDN H311 C31 single 1.059 0.020
VDN H312 C31 single 1.059 0.020
VDN H313 C31 single 1.059 0.020
VDN C33 C32 single 1.524 0.020
VDN H321 C32 single 1.092 0.020
VDN H322 C32 single 1.092 0.020
VDN C34 C33 single 1.513 0.020
VDN H331 C33 single 1.092 0.020
VDN H332 C33 single 1.092 0.020
VDN H341 C34 single 1.059 0.020
VDN H342 C34 single 1.059 0.020
VDN H343 C34 single 1.059 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
VDN O27 C23 N22 120.000 3.000
VDN O27 C23 C24 120.000 3.000
VDN N22 C23 C24 120.000 3.000
VDN C23 N22 C21 120.000 3.000
VDN C23 C24 C28 132.000 3.000
VDN C23 C24 N25 120.000 3.000
VDN C28 C24 N25 108.000 3.000
VDN C24 C28 C31 108.000 3.000
VDN C24 C28 N29 108.000 3.000
VDN C31 C28 N29 126.000 3.000
VDN C28 C31 H313 109.470 3.000
VDN C28 C31 H312 109.470 3.000
VDN C28 C31 H311 109.470 3.000
VDN H313 C31 H312 109.470 3.000
VDN H313 C31 H311 109.470 3.000
VDN H312 C31 H311 109.470 3.000
VDN C28 N29 C30 108.000 3.000
VDN N29 C30 C32 126.000 3.000
VDN N29 C30 N25 108.000 3.000
VDN C32 C30 N25 126.000 3.000
VDN C30 C32 H321 109.470 3.000
VDN C30 C32 H322 109.470 3.000
VDN C30 C32 C33 109.470 3.000
VDN H321 C32 H322 107.900 3.000
VDN H321 C32 C33 109.470 3.000
VDN H322 C32 C33 109.470 3.000
VDN C32 C33 H331 109.470 3.000
VDN C32 C33 H332 109.470 3.000
VDN C32 C33 C34 111.000 3.000
VDN H331 C33 H332 107.900 3.000
VDN H331 C33 C34 109.470 3.000
VDN H332 C33 C34 109.470 3.000
VDN C33 C34 H343 109.470 3.000
VDN C33 C34 H342 109.470 3.000
VDN C33 C34 H341 109.470 3.000
VDN H343 C34 H342 109.470 3.000
VDN H343 C34 H341 109.470 3.000
VDN H342 C34 H341 109.470 3.000
VDN C30 N25 N26 120.000 3.000
VDN C30 N25 C24 108.000 3.000
VDN N26 N25 C24 120.000 3.000
VDN N25 N26 H26 120.000 3.000
VDN N25 N26 C21 120.000 3.000
VDN H26 N26 C21 120.000 3.000
VDN N26 C21 C9 120.000 3.000
VDN N26 C21 N22 120.000 3.000
VDN C9 C21 N22 120.000 3.000
VDN C21 C9 C4 120.000 3.000
VDN C21 C9 C8 120.000 3.000
VDN C4 C9 C8 120.000 3.000
VDN C9 C4 O3 120.000 3.000
VDN C9 C4 C5 120.000 3.000
VDN O3 C4 C5 120.000 3.000
VDN C4 O3 C2 120.000 3.000
VDN O3 C2 H21 109.470 3.000
VDN O3 C2 H22 109.470 3.000
VDN O3 C2 C1 109.470 3.000
VDN H21 C2 H22 107.900 3.000
VDN H21 C2 C1 109.470 3.000
VDN H22 C2 C1 109.470 3.000
VDN C2 C1 H13 109.470 3.000
VDN C2 C1 H12 109.470 3.000
VDN C2 C1 H11 109.470 3.000
VDN H13 C1 H12 109.470 3.000
VDN H13 C1 H11 109.470 3.000
VDN H12 C1 H11 109.470 3.000
VDN C9 C8 H8 120.000 3.000
VDN C9 C8 C7 120.000 3.000
VDN H8 C8 C7 120.000 3.000
VDN C8 C7 C6 120.000 3.000
VDN C8 C7 S10 120.000 3.000
VDN C6 C7 S10 120.000 3.000
VDN C7 C6 H6 120.000 3.000
VDN C7 C6 C5 120.000 3.000
VDN H6 C6 C5 120.000 3.000
VDN C6 C5 H5 120.000 3.000
VDN C6 C5 C4 120.000 3.000
VDN H5 C5 C4 120.000 3.000
VDN C7 S10 O11 109.500 3.000
VDN C7 S10 O12 109.500 3.000
VDN C7 S10 N14 109.500 3.000
VDN O11 S10 O12 109.500 3.000
VDN O11 S10 N14 109.500 3.000
VDN O12 S10 N14 109.500 3.000
VDN S10 N14 C19 120.000 3.000
VDN S10 N14 C15 120.000 3.000
VDN C19 N14 C15 120.000 3.000
VDN N14 C19 H191 109.470 3.000
VDN N14 C19 H192 109.470 3.000
VDN N14 C19 C18 105.000 3.000
VDN H191 C19 H192 107.900 3.000
VDN H191 C19 C18 109.470 3.000
VDN H192 C19 C18 109.470 3.000
VDN C19 C18 H181 109.470 3.000
VDN C19 C18 H182 109.470 3.000
VDN C19 C18 N17 109.470 3.000
VDN H181 C18 H182 107.900 3.000
VDN H181 C18 N17 109.470 3.000
VDN H182 C18 N17 109.470 3.000
VDN C18 N17 C16 109.470 3.000
VDN C18 N17 C20 109.470 3.000
VDN C16 N17 C20 109.470 3.000
VDN N17 C16 H161 109.470 3.000
VDN N17 C16 H162 109.470 3.000
VDN N17 C16 C15 109.470 3.000
VDN H161 C16 H162 107.900 3.000
VDN H161 C16 C15 109.470 3.000
VDN H162 C16 C15 109.470 3.000
VDN C16 C15 H152 109.470 3.000
VDN C16 C15 H151 109.470 3.000
VDN C16 C15 N14 105.000 3.000
VDN H152 C15 H151 107.900 3.000
VDN H152 C15 N14 109.470 3.000
VDN H151 C15 N14 109.470 3.000
VDN N17 C20 H201 109.470 3.000
VDN N17 C20 H202 109.470 3.000
VDN N17 C20 C13 109.500 3.000
VDN H201 C20 H202 107.900 3.000
VDN H201 C20 C13 109.470 3.000
VDN H202 C20 C13 109.470 3.000
VDN C20 C13 H133 109.470 3.000
VDN C20 C13 H132 109.470 3.000
VDN C20 C13 H131 109.470 3.000
VDN H133 C13 H132 109.470 3.000
VDN H133 C13 H131 109.470 3.000
VDN H132 C13 H131 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
VDN CONST_1 O27 C23 N22 C21 180.000 0.000 0
VDN CONST_2 O27 C23 C24 C28 0.000 0.000 0
VDN CONST_3 C23 C24 N25 C30 180.000 0.000 0
VDN CONST_4 C23 C24 C28 N29 180.000 0.000 0
VDN var_1 C24 C28 C31 H311 -90.028 20.000 1
VDN CONST_5 C24 C28 N29 C30 0.000 0.000 0
VDN CONST_6 C28 N29 C30 N25 0.000 0.000 0
VDN var_2 N29 C30 C32 C33 90.096 20.000 2
VDN var_3 C30 C32 C33 C34 -179.993 20.000 3
VDN var_4 C32 C33 C34 H341 -179.987 20.000 3
VDN CONST_7 N29 C30 N25 N26 180.000 0.000 0
VDN CONST_8 C30 N25 N26 C21 180.000 0.000 0
VDN CONST_9 N25 N26 C21 C9 180.000 0.000 0
VDN CONST_10 N26 C21 N22 C23 0.000 0.000 0
VDN CONST_11 N26 C21 C9 C8 0.000 0.000 0
VDN CONST_12 C21 C9 C4 O3 0.000 0.000 0
VDN CONST_13 C9 C4 C5 C6 0.000 0.000 0
VDN var_5 C9 C4 O3 C2 179.416 20.000 1
VDN var_6 C4 O3 C2 C1 179.992 20.000 1
VDN var_7 O3 C2 C1 H11 -179.959 20.000 3
VDN CONST_14 C21 C9 C8 C7 180.000 0.000 0
VDN CONST_15 C9 C8 C7 S10 180.000 0.000 0
VDN CONST_16 C8 C7 C6 C5 0.000 0.000 0
VDN CONST_17 C7 C6 C5 C4 0.000 0.000 0
VDN var_8 C8 C7 S10 N14 90.054 20.000 1
VDN var_9 C7 S10 N14 C19 90.081 20.000 1
VDN var_10 S10 N14 C15 C16 -120.000 20.000 1
VDN var_11 S10 N14 C19 C18 120.000 20.000 1
VDN var_12 N14 C19 C18 N17 60.000 20.000 3
VDN var_13 C19 C18 N17 C20 180.000 20.000 1
VDN var_14 C18 N17 C16 C15 60.000 20.000 1
VDN var_15 N17 C16 C15 N14 -60.000 20.000 3
VDN var_16 C18 N17 C20 C13 -179.997 20.000 1
VDN var_17 N17 C20 C13 H131 -179.949 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
VDN chir_01 S10 C7 O11 O12 negativ
VDN chir_02 N17 C16 C18 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
VDN plan-1 C4 0.020
VDN plan-1 O3 0.020
VDN plan-1 C5 0.020
VDN plan-1 C9 0.020
VDN plan-1 C6 0.020
VDN plan-1 C7 0.020
VDN plan-1 C8 0.020
VDN plan-1 H5 0.020
VDN plan-1 H6 0.020
VDN plan-1 S10 0.020
VDN plan-1 H8 0.020
VDN plan-1 C21 0.020
VDN plan-2 N14 0.020
VDN plan-2 S10 0.020
VDN plan-2 C15 0.020
VDN plan-2 C19 0.020
VDN plan-3 C21 0.020
VDN plan-3 C9 0.020
VDN plan-3 N22 0.020
VDN plan-3 N26 0.020
VDN plan-3 C23 0.020
VDN plan-3 C24 0.020
VDN plan-3 O27 0.020
VDN plan-3 N25 0.020
VDN plan-3 C28 0.020
VDN plan-3 N29 0.020
VDN plan-3 C30 0.020
VDN plan-3 H26 0.020
VDN plan-3 C31 0.020
VDN plan-3 C32 0.020
# ------------------------------------------------------
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