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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
DPD DPD '. ' non-polymer 86 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPD
#
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
DPD C54 C CH3 0.000 0.000 0.000 0.000
DPD H543 H H 0.000 0.542 -0.087 0.907
DPD H542 H H 0.000 0.437 -0.632 -0.730
DPD H541 H H 0.000 0.041 1.004 -0.337
DPD C53 C CH2 0.000 -1.457 -0.408 0.229
DPD H532 H H 0.000 -1.903 0.245 0.983
DPD H531 H H 0.000 -1.495 -1.442 0.577
DPD C52 C CH2 0.000 -2.235 -0.280 -1.082
DPD H522 H H 0.000 -1.788 -0.932 -1.835
DPD H521 H H 0.000 -2.195 0.755 -1.428
DPD C51 C CH2 0.000 -3.692 -0.686 -0.853
DPD H512 H H 0.000 -4.137 -0.034 -0.099
DPD H511 H H 0.000 -3.730 -1.721 -0.506
DPD O4 O O2 0.000 -4.419 -0.567 -2.078
DPD C34 C CR6 0.000 -5.699 -0.939 -1.813
DPD C33 C CR6 0.000 -6.654 -0.919 -2.824
DPD O3 O O2 0.000 -6.307 -0.534 -4.081
DPD C41 C CH2 0.000 -7.486 -0.633 -4.883
DPD H412 H H 0.000 -8.259 0.022 -4.475
DPD H411 H H 0.000 -7.844 -1.664 -4.878
DPD C42 C CH2 0.000 -7.163 -0.210 -6.318
DPD H422 H H 0.000 -6.390 -0.865 -6.724
DPD H421 H H 0.000 -6.804 0.821 -6.321
DPD C43 C CH2 0.000 -8.425 -0.315 -7.176
DPD H432 H H 0.000 -9.199 0.339 -6.767
DPD H431 H H 0.000 -8.783 -1.347 -7.172
DPD C44 C CH3 0.000 -8.103 0.108 -8.611
DPD H441 H H 0.000 -7.756 1.110 -8.618
DPD H442 H H 0.000 -7.352 -0.525 -9.010
DPD H443 H H 0.000 -8.976 0.036 -9.209
DPD C32 C CR16 0.000 -7.956 -1.306 -2.550
DPD H32 H H 0.000 -8.699 -1.300 -3.338
DPD C35 C CR16 0.000 -6.058 -1.333 -0.533
DPD H35 H H 0.000 -5.317 -1.343 0.257
DPD C36 C CR16 0.000 -7.360 -1.712 -0.266
DPD H36 H H 0.000 -7.638 -2.021 0.734
DPD C31 C CR6 0.000 -8.306 -1.698 -1.272
DPD C9 C CH1 0.000 -9.725 -2.112 -0.975
DPD H9 H H 0.000 -10.412 -1.570 -1.641
DPD C19 C CH3 0.000 -9.875 -3.618 -1.204
DPD H191 H H 0.000 -10.872 -3.910 -0.996
DPD H192 H H 0.000 -9.644 -3.848 -2.212
DPD H193 H H 0.000 -9.213 -4.141 -0.563
DPD N8 N NH1 0.000 -10.046 -1.796 0.422
DPD H8 H H 0.000 -9.400 -1.773 1.198
DPD C7 C CH2 0.000 -11.487 -1.517 0.473
DPD H72 H H 0.000 -12.039 -2.397 0.137
DPD H71 H H 0.000 -11.717 -0.673 -0.181
DPD C6 C CH2 0.000 -11.890 -1.176 1.907
DPD H62 H H 0.000 -11.336 -0.297 2.241
DPD H61 H H 0.000 -11.658 -2.021 2.559
DPD C5 C CH2 0.000 -13.391 -0.886 1.961
DPD H52 H H 0.000 -13.943 -1.766 1.624
DPD H51 H H 0.000 -13.621 -0.042 1.306
DPD N4 N NH1 0.000 -13.780 -0.559 3.338
DPD H4 H H 0.000 -13.172 -0.524 4.143
DPD C3 C CH2 0.000 -15.224 -0.293 3.319
DPD H32A H H 0.000 -15.752 -1.181 2.965
DPD H31 H H 0.000 -15.430 0.543 2.647
DPD C2 C CH2 0.000 -15.699 0.056 4.731
DPD H22A H H 0.000 -15.168 0.943 5.083
DPD H21 H H 0.000 -15.491 -0.781 5.401
DPD C1 C CH1 0.000 -17.202 0.334 4.710
DPD H1 H H 0.000 -17.735 -0.560 4.355
DPD C21 C CR6 0.000 -17.487 1.488 3.786
DPD C26 C CR16 0.000 -16.802 2.679 3.937
DPD H26 H H 0.000 -16.063 2.783 4.722
DPD C25 C CR16 0.000 -17.060 3.737 3.086
DPD H25 H H 0.000 -16.518 4.668 3.199
DPD C24 C CR16 0.000 -18.010 3.608 2.089
DPD H24 H H 0.000 -18.214 4.438 1.425
DPD C23 C CR16 0.000 -18.698 2.418 1.941
DPD H23 H H 0.000 -19.442 2.316 1.160
DPD C22 C CR16 0.000 -18.437 1.358 2.790
DPD H22 H H 0.000 -18.977 0.426 2.675
DPD C11 C CR6 0.000 -17.669 0.677 6.101
DPD C16 C CR16 0.000 -18.744 0.007 6.655
DPD H16 H H 0.000 -19.252 -0.763 6.088
DPD C15 C CR16 0.000 -19.170 0.318 7.933
DPD H15 H H 0.000 -20.007 -0.212 8.369
DPD C14 C CR16 0.000 -18.526 1.307 8.653
DPD H14 H H 0.000 -18.861 1.553 9.653
DPD C13 C CR16 0.000 -17.455 1.981 8.097
DPD H13 H H 0.000 -16.952 2.756 8.662
DPD C12 C CR16 0.000 -17.027 1.666 6.821
DPD H12 H H 0.000 -16.187 2.194 6.386
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
DPD C54 n/a C53 START
DPD H543 C54 . .
DPD H542 C54 . .
DPD H541 C54 . .
DPD C53 C54 C52 .
DPD H532 C53 . .
DPD H531 C53 . .
DPD C52 C53 C51 .
DPD H522 C52 . .
DPD H521 C52 . .
DPD C51 C52 O4 .
DPD H512 C51 . .
DPD H511 C51 . .
DPD O4 C51 C34 .
DPD C34 O4 C35 .
DPD C33 C34 C32 .
DPD O3 C33 C41 .
DPD C41 O3 C42 .
DPD H412 C41 . .
DPD H411 C41 . .
DPD C42 C41 C43 .
DPD H422 C42 . .
DPD H421 C42 . .
DPD C43 C42 C44 .
DPD H432 C43 . .
DPD H431 C43 . .
DPD C44 C43 H443 .
DPD H441 C44 . .
DPD H442 C44 . .
DPD H443 C44 . .
DPD C32 C33 H32 .
DPD H32 C32 . .
DPD C35 C34 C36 .
DPD H35 C35 . .
DPD C36 C35 C31 .
DPD H36 C36 . .
DPD C31 C36 C9 .
DPD C9 C31 N8 .
DPD H9 C9 . .
DPD C19 C9 H193 .
DPD H191 C19 . .
DPD H192 C19 . .
DPD H193 C19 . .
DPD N8 C9 C7 .
DPD H8 N8 . .
DPD C7 N8 C6 .
DPD H72 C7 . .
DPD H71 C7 . .
DPD C6 C7 C5 .
DPD H62 C6 . .
DPD H61 C6 . .
DPD C5 C6 N4 .
DPD H52 C5 . .
DPD H51 C5 . .
DPD N4 C5 C3 .
DPD H4 N4 . .
DPD C3 N4 C2 .
DPD H32A C3 . .
DPD H31 C3 . .
DPD C2 C3 C1 .
DPD H22A C2 . .
DPD H21 C2 . .
DPD C1 C2 C11 .
DPD H1 C1 . .
DPD C21 C1 C26 .
DPD C26 C21 C25 .
DPD H26 C26 . .
DPD C25 C26 C24 .
DPD H25 C25 . .
DPD C24 C25 C23 .
DPD H24 C24 . .
DPD C23 C24 C22 .
DPD H23 C23 . .
DPD C22 C23 H22 .
DPD H22 C22 . .
DPD C11 C1 C16 .
DPD C16 C11 C15 .
DPD H16 C16 . .
DPD C15 C16 C14 .
DPD H15 C15 . .
DPD C14 C15 C13 .
DPD H14 C14 . .
DPD C13 C14 C12 .
DPD H13 C13 . .
DPD C12 C13 H12 .
DPD H12 C12 . END
DPD C11 C12 . ADD
DPD C21 C22 . ADD
DPD C31 C32 . 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
DPD C11 C12 double 1.390 0.020
DPD C16 C11 single 1.390 0.020
DPD C11 C1 single 1.480 0.020
DPD C12 C13 single 1.390 0.020
DPD H12 C12 single 1.083 0.020
DPD C13 C14 double 1.390 0.020
DPD H13 C13 single 1.083 0.020
DPD C14 C15 single 1.390 0.020
DPD H14 C14 single 1.083 0.020
DPD C15 C16 double 1.390 0.020
DPD H15 C15 single 1.083 0.020
DPD H16 C16 single 1.083 0.020
DPD C21 C22 double 1.390 0.020
DPD C26 C21 single 1.390 0.020
DPD C21 C1 single 1.480 0.020
DPD C22 C23 single 1.390 0.020
DPD H22 C22 single 1.083 0.020
DPD C23 C24 double 1.390 0.020
DPD H23 C23 single 1.083 0.020
DPD C24 C25 single 1.390 0.020
DPD H24 C24 single 1.083 0.020
DPD C25 C26 double 1.390 0.020
DPD H25 C25 single 1.083 0.020
DPD H26 C26 single 1.083 0.020
DPD C1 C2 single 1.524 0.020
DPD H1 C1 single 1.099 0.020
DPD C2 C3 single 1.524 0.020
DPD H22A C2 single 1.092 0.020
DPD H21 C2 single 1.092 0.020
DPD C3 N4 single 1.450 0.020
DPD H32A C3 single 1.092 0.020
DPD H31 C3 single 1.092 0.020
DPD N4 C5 single 1.450 0.020
DPD H4 N4 single 1.010 0.020
DPD C5 C6 single 1.524 0.020
DPD H52 C5 single 1.092 0.020
DPD H51 C5 single 1.092 0.020
DPD C6 C7 single 1.524 0.020
DPD H62 C6 single 1.092 0.020
DPD H61 C6 single 1.092 0.020
DPD C7 N8 single 1.450 0.020
DPD H72 C7 single 1.092 0.020
DPD H71 C7 single 1.092 0.020
DPD N8 C9 single 1.450 0.020
DPD H8 N8 single 1.010 0.020
DPD C19 C9 single 1.524 0.020
DPD C9 C31 single 1.480 0.020
DPD H9 C9 single 1.099 0.020
DPD H193 C19 single 1.059 0.020
DPD H192 C19 single 1.059 0.020
DPD H191 C19 single 1.059 0.020
DPD C31 C32 double 1.390 0.020
DPD C31 C36 single 1.390 0.020
DPD C32 C33 single 1.390 0.020
DPD H32 C32 single 1.083 0.020
DPD C33 C34 double 1.487 0.020
DPD O3 C33 single 1.370 0.020
DPD C35 C34 single 1.390 0.020
DPD C34 O4 single 1.370 0.020
DPD C36 C35 double 1.390 0.020
DPD H35 C35 single 1.083 0.020
DPD H36 C36 single 1.083 0.020
DPD C41 O3 single 1.426 0.020
DPD C42 C41 single 1.524 0.020
DPD H412 C41 single 1.092 0.020
DPD H411 C41 single 1.092 0.020
DPD C43 C42 single 1.524 0.020
DPD H422 C42 single 1.092 0.020
DPD H421 C42 single 1.092 0.020
DPD C44 C43 single 1.513 0.020
DPD H432 C43 single 1.092 0.020
DPD H431 C43 single 1.092 0.020
DPD H443 C44 single 1.059 0.020
DPD H442 C44 single 1.059 0.020
DPD H441 C44 single 1.059 0.020
DPD O4 C51 single 1.426 0.020
DPD C51 C52 single 1.524 0.020
DPD H512 C51 single 1.092 0.020
DPD H511 C51 single 1.092 0.020
DPD C52 C53 single 1.524 0.020
DPD H522 C52 single 1.092 0.020
DPD H521 C52 single 1.092 0.020
DPD C53 C54 single 1.513 0.020
DPD H532 C53 single 1.092 0.020
DPD H531 C53 single 1.092 0.020
DPD H543 C54 single 1.059 0.020
DPD H542 C54 single 1.059 0.020
DPD H541 C54 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
DPD H543 C54 H542 109.470 3.000
DPD H543 C54 H541 109.470 3.000
DPD H542 C54 H541 109.470 3.000
DPD H543 C54 C53 109.470 3.000
DPD H542 C54 C53 109.470 3.000
DPD H541 C54 C53 109.470 3.000
DPD C54 C53 H532 109.470 3.000
DPD C54 C53 H531 109.470 3.000
DPD C54 C53 C52 111.000 3.000
DPD H532 C53 H531 107.900 3.000
DPD H532 C53 C52 109.470 3.000
DPD H531 C53 C52 109.470 3.000
DPD C53 C52 H522 109.470 3.000
DPD C53 C52 H521 109.470 3.000
DPD C53 C52 C51 111.000 3.000
DPD H522 C52 H521 107.900 3.000
DPD H522 C52 C51 109.470 3.000
DPD H521 C52 C51 109.470 3.000
DPD C52 C51 H512 109.470 3.000
DPD C52 C51 H511 109.470 3.000
DPD C52 C51 O4 109.470 3.000
DPD H512 C51 H511 107.900 3.000
DPD H512 C51 O4 109.470 3.000
DPD H511 C51 O4 109.470 3.000
DPD C51 O4 C34 120.000 3.000
DPD O4 C34 C33 120.000 3.000
DPD O4 C34 C35 120.000 3.000
DPD C33 C34 C35 120.000 3.000
DPD C34 C33 O3 120.000 3.000
DPD C34 C33 C32 120.000 3.000
DPD O3 C33 C32 120.000 3.000
DPD C33 O3 C41 120.000 3.000
DPD O3 C41 H412 109.470 3.000
DPD O3 C41 H411 109.470 3.000
DPD O3 C41 C42 109.470 3.000
DPD H412 C41 H411 107.900 3.000
DPD H412 C41 C42 109.470 3.000
DPD H411 C41 C42 109.470 3.000
DPD C41 C42 H422 109.470 3.000
DPD C41 C42 H421 109.470 3.000
DPD C41 C42 C43 111.000 3.000
DPD H422 C42 H421 107.900 3.000
DPD H422 C42 C43 109.470 3.000
DPD H421 C42 C43 109.470 3.000
DPD C42 C43 H432 109.470 3.000
DPD C42 C43 H431 109.470 3.000
DPD C42 C43 C44 111.000 3.000
DPD H432 C43 H431 107.900 3.000
DPD H432 C43 C44 109.470 3.000
DPD H431 C43 C44 109.470 3.000
DPD C43 C44 H441 109.470 3.000
DPD C43 C44 H442 109.470 3.000
DPD C43 C44 H443 109.470 3.000
DPD H441 C44 H442 109.470 3.000
DPD H441 C44 H443 109.470 3.000
DPD H442 C44 H443 109.470 3.000
DPD C33 C32 H32 120.000 3.000
DPD C33 C32 C31 120.000 3.000
DPD H32 C32 C31 120.000 3.000
DPD C34 C35 H35 120.000 3.000
DPD C34 C35 C36 120.000 3.000
DPD H35 C35 C36 120.000 3.000
DPD C35 C36 H36 120.000 3.000
DPD C35 C36 C31 120.000 3.000
DPD H36 C36 C31 120.000 3.000
DPD C36 C31 C9 120.000 3.000
DPD C36 C31 C32 120.000 3.000
DPD C9 C31 C32 120.000 3.000
DPD C31 C9 H9 109.470 3.000
DPD C31 C9 C19 109.470 3.000
DPD C31 C9 N8 109.470 3.000
DPD H9 C9 C19 108.340 3.000
DPD H9 C9 N8 108.550 3.000
DPD C19 C9 N8 110.000 3.000
DPD C9 C19 H191 109.470 3.000
DPD C9 C19 H192 109.470 3.000
DPD C9 C19 H193 109.470 3.000
DPD H191 C19 H192 109.470 3.000
DPD H191 C19 H193 109.470 3.000
DPD H192 C19 H193 109.470 3.000
DPD C9 N8 H8 118.500 3.000
DPD C9 N8 C7 120.000 3.000
DPD H8 N8 C7 118.500 3.000
DPD N8 C7 H72 109.470 3.000
DPD N8 C7 H71 109.470 3.000
DPD N8 C7 C6 112.000 3.000
DPD H72 C7 H71 107.900 3.000
DPD H72 C7 C6 109.470 3.000
DPD H71 C7 C6 109.470 3.000
DPD C7 C6 H62 109.470 3.000
DPD C7 C6 H61 109.470 3.000
DPD C7 C6 C5 111.000 3.000
DPD H62 C6 H61 107.900 3.000
DPD H62 C6 C5 109.470 3.000
DPD H61 C6 C5 109.470 3.000
DPD C6 C5 H52 109.470 3.000
DPD C6 C5 H51 109.470 3.000
DPD C6 C5 N4 112.000 3.000
DPD H52 C5 H51 107.900 3.000
DPD H52 C5 N4 109.470 3.000
DPD H51 C5 N4 109.470 3.000
DPD C5 N4 H4 118.500 3.000
DPD C5 N4 C3 120.000 3.000
DPD H4 N4 C3 118.500 3.000
DPD N4 C3 H32A 109.470 3.000
DPD N4 C3 H31 109.470 3.000
DPD N4 C3 C2 112.000 3.000
DPD H32A C3 H31 107.900 3.000
DPD H32A C3 C2 109.470 3.000
DPD H31 C3 C2 109.470 3.000
DPD C3 C2 H22A 109.470 3.000
DPD C3 C2 H21 109.470 3.000
DPD C3 C2 C1 111.000 3.000
DPD H22A C2 H21 107.900 3.000
DPD H22A C2 C1 109.470 3.000
DPD H21 C2 C1 109.470 3.000
DPD C2 C1 H1 108.340 3.000
DPD C2 C1 C21 109.470 3.000
DPD C2 C1 C11 109.470 3.000
DPD H1 C1 C21 109.470 3.000
DPD H1 C1 C11 109.470 3.000
DPD C21 C1 C11 109.500 3.000
DPD C1 C21 C26 120.000 3.000
DPD C1 C21 C22 120.000 3.000
DPD C26 C21 C22 120.000 3.000
DPD C21 C26 H26 120.000 3.000
DPD C21 C26 C25 120.000 3.000
DPD H26 C26 C25 120.000 3.000
DPD C26 C25 H25 120.000 3.000
DPD C26 C25 C24 120.000 3.000
DPD H25 C25 C24 120.000 3.000
DPD C25 C24 H24 120.000 3.000
DPD C25 C24 C23 120.000 3.000
DPD H24 C24 C23 120.000 3.000
DPD C24 C23 H23 120.000 3.000
DPD C24 C23 C22 120.000 3.000
DPD H23 C23 C22 120.000 3.000
DPD C23 C22 H22 120.000 3.000
DPD C23 C22 C21 120.000 3.000
DPD H22 C22 C21 120.000 3.000
DPD C1 C11 C16 120.000 3.000
DPD C1 C11 C12 120.000 3.000
DPD C16 C11 C12 120.000 3.000
DPD C11 C16 H16 120.000 3.000
DPD C11 C16 C15 120.000 3.000
DPD H16 C16 C15 120.000 3.000
DPD C16 C15 H15 120.000 3.000
DPD C16 C15 C14 120.000 3.000
DPD H15 C15 C14 120.000 3.000
DPD C15 C14 H14 120.000 3.000
DPD C15 C14 C13 120.000 3.000
DPD H14 C14 C13 120.000 3.000
DPD C14 C13 H13 120.000 3.000
DPD C14 C13 C12 120.000 3.000
DPD H13 C13 C12 120.000 3.000
DPD C13 C12 H12 120.000 3.000
DPD C13 C12 C11 120.000 3.000
DPD H12 C12 C11 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
DPD var_1 H541 C54 C53 C52 59.956 20.000 3
DPD var_2 C54 C53 C52 C51 -179.982 20.000 3
DPD var_3 C53 C52 C51 O4 179.992 20.000 3
DPD var_4 C52 C51 O4 C34 -179.984 20.000 1
DPD var_5 C51 O4 C34 C35 0.049 20.000 1
DPD CONST_1 O4 C34 C33 C32 180.000 0.000 0
DPD var_6 C34 C33 O3 C41 179.406 20.000 1
DPD var_7 C33 O3 C41 C42 179.983 20.000 1
DPD var_8 O3 C41 C42 C43 -179.990 20.000 3
DPD var_9 C41 C42 C43 C44 179.947 20.000 3
DPD var_10 C42 C43 C44 H443 179.962 20.000 3
DPD CONST_2 C34 C33 C32 C31 0.000 0.000 0
DPD CONST_3 O4 C34 C35 C36 180.000 0.000 0
DPD CONST_4 C34 C35 C36 C31 0.000 0.000 0
DPD CONST_5 C35 C36 C31 C9 180.000 0.000 0
DPD CONST_6 C36 C31 C32 C33 0.000 0.000 0
DPD var_11 C36 C31 C9 N8 29.988 20.000 1
DPD var_12 C31 C9 C19 H193 59.995 20.000 3
DPD var_13 C31 C9 N8 C7 150.037 20.000 3
DPD var_14 C9 N8 C7 C6 -179.952 20.000 3
DPD var_15 N8 C7 C6 C5 179.994 20.000 3
DPD var_16 C7 C6 C5 N4 179.991 20.000 3
DPD var_17 C6 C5 N4 C3 -179.983 20.000 3
DPD var_18 C5 N4 C3 C2 179.986 20.000 3
DPD var_19 N4 C3 C2 C1 179.962 20.000 3
DPD var_20 C3 C2 C1 C11 -179.998 20.000 3
DPD var_21 C2 C1 C21 C26 -52.342 20.000 1
DPD CONST_7 C1 C21 C22 C23 180.000 0.000 0
DPD CONST_8 C1 C21 C26 C25 180.000 0.000 0
DPD CONST_9 C21 C26 C25 C24 0.000 0.000 0
DPD CONST_10 C26 C25 C24 C23 0.000 0.000 0
DPD CONST_11 C25 C24 C23 C22 0.000 0.000 0
DPD CONST_12 C24 C23 C22 C21 0.000 0.000 0
DPD var_22 C2 C1 C11 C16 -128.108 20.000 1
DPD CONST_13 C1 C11 C12 C13 180.000 0.000 0
DPD CONST_14 C1 C11 C16 C15 180.000 0.000 0
DPD CONST_15 C11 C16 C15 C14 0.000 0.000 0
DPD CONST_16 C16 C15 C14 C13 0.000 0.000 0
DPD CONST_17 C15 C14 C13 C12 0.000 0.000 0
DPD CONST_18 C14 C13 C12 C11 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
DPD chir_01 C1 C11 C21 C2 negativ
DPD chir_02 C9 N8 C19 C31 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
DPD plan-1 C11 0.020
DPD plan-1 C12 0.020
DPD plan-1 C16 0.020
DPD plan-1 C1 0.020
DPD plan-1 C13 0.020
DPD plan-1 C14 0.020
DPD plan-1 C15 0.020
DPD plan-1 H12 0.020
DPD plan-1 H13 0.020
DPD plan-1 H14 0.020
DPD plan-1 H15 0.020
DPD plan-1 H16 0.020
DPD plan-2 C21 0.020
DPD plan-2 C22 0.020
DPD plan-2 C26 0.020
DPD plan-2 C1 0.020
DPD plan-2 C23 0.020
DPD plan-2 C24 0.020
DPD plan-2 C25 0.020
DPD plan-2 H22 0.020
DPD plan-2 H23 0.020
DPD plan-2 H24 0.020
DPD plan-2 H25 0.020
DPD plan-2 H26 0.020
DPD plan-3 N4 0.020
DPD plan-3 C3 0.020
DPD plan-3 C5 0.020
DPD plan-3 H4 0.020
DPD plan-4 N8 0.020
DPD plan-4 C7 0.020
DPD plan-4 C9 0.020
DPD plan-4 H8 0.020
DPD plan-5 C31 0.020
DPD plan-5 C9 0.020
DPD plan-5 C32 0.020
DPD plan-5 C36 0.020
DPD plan-5 C33 0.020
DPD plan-5 C34 0.020
DPD plan-5 C35 0.020
DPD plan-5 H32 0.020
DPD plan-5 O3 0.020
DPD plan-5 O4 0.020
DPD plan-5 H35 0.020
DPD plan-5 H36 0.020
# ------------------------------------------------------
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