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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
DNS DNS 'N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]' peptide 50 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNS
#
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
DNS N N NH2 0.000 0.000 0.000 0.000
DNS HN1 H H 0.000 0.827 -0.538 0.234
DNS HN2 H H 0.000 -0.694 -0.401 -0.620
DNS CA C CH1 0.000 -0.190 1.348 0.555
DNS HA H H 0.000 -0.170 2.085 -0.260
DNS CB C CH2 0.000 -1.539 1.418 1.272
DNS HB3 H H 0.000 -1.640 2.390 1.760
DNS HB2 H H 0.000 -1.593 0.627 2.023
DNS CG C CH2 0.000 -2.668 1.236 0.256
DNS HG3 H H 0.000 -2.565 0.265 -0.232
DNS HG2 H H 0.000 -2.612 2.027 -0.495
DNS CD C CH2 0.000 -4.017 1.307 0.974
DNS HD3 H H 0.000 -4.119 2.278 1.461
DNS HD2 H H 0.000 -4.071 0.516 1.725
DNS CE C CH2 0.000 -5.146 1.124 -0.042
DNS HE3 H H 0.000 -5.043 0.152 -0.530
DNS HE2 H H 0.000 -5.090 1.914 -0.794
DNS NZ N NH1 0.000 -6.439 1.193 0.645
DNS HNZ H H 0.000 -6.482 1.095 1.650
DNS S S ST 0.000 -7.827 1.430 -0.224
DNS OA O OS 0.000 -8.888 1.369 0.718
DNS OB O OS 0.000 -7.558 2.524 -1.090
DNS C8 C CR6 0.000 -8.039 0.030 -1.273
DNS C9 C CR16 0.000 -7.999 0.177 -2.626
DNS H9 H H 0.000 -7.835 1.159 -3.052
DNS C10 C CR16 0.000 -8.165 -0.919 -3.471
DNS H10 H H 0.000 -8.128 -0.776 -4.544
DNS C11 C CR16 0.000 -8.375 -2.166 -2.967
DNS H11 H H 0.000 -8.500 -3.009 -3.636
DNS C12 C CR66 0.000 -8.427 -2.355 -1.577
DNS C3 C CR6 0.000 -8.653 -3.632 -1.019
DNS N1 N NT 0.000 -8.827 -4.739 -1.847
DNS C2 C CH3 0.000 -10.090 -5.373 -1.444
DNS H23 H H 0.000 -10.885 -4.684 -1.564
DNS H22 H H 0.000 -10.266 -6.225 -2.048
DNS H21 H H 0.000 -10.028 -5.667 -0.428
DNS C1 C CH3 0.000 -7.755 -5.686 -1.515
DNS H13 H H 0.000 -7.764 -5.878 -0.473
DNS H12 H H 0.000 -7.907 -6.592 -2.042
DNS H11A H H 0.000 -6.820 -5.271 -1.789
DNS C7 C CR66 0.000 -8.259 -1.242 -0.717
DNS C6 C CR16 0.000 -8.310 -1.430 0.674
DNS H6 H H 0.000 -8.179 -0.585 1.340
DNS C5 C CR16 0.000 -8.523 -2.674 1.185
DNS H5 H H 0.000 -8.558 -2.809 2.259
DNS C4 C CR16 0.000 -8.696 -3.773 0.351
DNS H4 H H 0.000 -8.866 -4.751 0.784
DNS C C C 0.000 0.916 1.649 1.532
DNS OXT O OC -0.500 1.176 2.835 1.837
DNS O O OC -0.500 1.574 0.714 2.040
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
DNS N n/a CA START
DNS HN1 N . .
DNS HN2 N . .
DNS CA N C .
DNS HA CA . .
DNS CB CA CG .
DNS HB3 CB . .
DNS HB2 CB . .
DNS CG CB CD .
DNS HG3 CG . .
DNS HG2 CG . .
DNS CD CG CE .
DNS HD3 CD . .
DNS HD2 CD . .
DNS CE CD NZ .
DNS HE3 CE . .
DNS HE2 CE . .
DNS NZ CE S .
DNS HNZ NZ . .
DNS S NZ C8 .
DNS OA S . .
DNS OB S . .
DNS C8 S C9 .
DNS C9 C8 C10 .
DNS H9 C9 . .
DNS C10 C9 C11 .
DNS H10 C10 . .
DNS C11 C10 C12 .
DNS H11 C11 . .
DNS C12 C11 C7 .
DNS C3 C12 N1 .
DNS N1 C3 C1 .
DNS C2 N1 H21 .
DNS H23 C2 . .
DNS H22 C2 . .
DNS H21 C2 . .
DNS C1 N1 H11A .
DNS H13 C1 . .
DNS H12 C1 . .
DNS H11A C1 . .
DNS C7 C12 C6 .
DNS C6 C7 C5 .
DNS H6 C6 . .
DNS C5 C6 C4 .
DNS H5 C5 . .
DNS C4 C5 H4 .
DNS H4 C4 . .
DNS C CA . END
DNS OXT C . .
DNS O C . .
DNS C3 C4 . ADD
DNS C7 C8 . 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
DNS C1 N1 single 1.469 0.020
DNS H11A C1 single 1.059 0.020
DNS H12 C1 single 1.059 0.020
DNS H13 C1 single 1.059 0.020
DNS C2 N1 single 1.469 0.020
DNS N1 C3 single 1.405 0.020
DNS H21 C2 single 1.059 0.020
DNS H22 C2 single 1.059 0.020
DNS H23 C2 single 1.059 0.020
DNS C3 C4 single 1.390 0.020
DNS C3 C12 double 1.490 0.020
DNS C4 C5 double 1.390 0.020
DNS H4 C4 single 1.083 0.020
DNS C5 C6 single 1.390 0.020
DNS H5 C5 single 1.083 0.020
DNS C6 C7 double 1.390 0.020
DNS H6 C6 single 1.083 0.020
DNS C7 C8 single 1.490 0.020
DNS C7 C12 single 1.490 0.020
DNS C8 S single 1.595 0.020
DNS C9 C8 double 1.390 0.020
DNS OA S double 1.436 0.020
DNS OB S double 1.436 0.020
DNS S NZ single 1.600 0.020
DNS NZ CE single 1.450 0.020
DNS CE CD single 1.524 0.020
DNS HE3 CE single 1.092 0.020
DNS HE2 CE single 1.092 0.020
DNS CD CG single 1.524 0.020
DNS HD3 CD single 1.092 0.020
DNS HD2 CD single 1.092 0.020
DNS CG CB single 1.524 0.020
DNS HG3 CG single 1.092 0.020
DNS HG2 CG single 1.092 0.020
DNS CB CA single 1.524 0.020
DNS HB3 CB single 1.092 0.020
DNS HB2 CB single 1.092 0.020
DNS C CA single 1.500 0.020
DNS CA N single 1.450 0.020
DNS HA CA single 1.099 0.020
DNS OXT C deloc 1.250 0.020
DNS O C deloc 1.250 0.020
DNS C10 C9 single 1.390 0.020
DNS H9 C9 single 1.083 0.020
DNS C11 C10 double 1.390 0.020
DNS H10 C10 single 1.083 0.020
DNS C12 C11 single 1.390 0.020
DNS H11 C11 single 1.083 0.020
DNS HNZ NZ single 1.010 0.020
DNS HN1 N single 1.010 0.020
DNS HN2 N single 1.010 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
DNS HN1 N HN2 120.000 3.000
DNS HN1 N CA 120.000 3.000
DNS HN2 N CA 120.000 3.000
DNS N CA HA 109.470 3.000
DNS N CA CB 109.470 3.000
DNS N CA C 109.470 3.000
DNS HA CA CB 108.340 3.000
DNS HA CA C 108.810 3.000
DNS CB CA C 109.470 3.000
DNS CA CB HB3 109.470 3.000
DNS CA CB HB2 109.470 3.000
DNS CA CB CG 111.000 3.000
DNS HB3 CB HB2 107.900 3.000
DNS HB3 CB CG 109.470 3.000
DNS HB2 CB CG 109.470 3.000
DNS CB CG HG3 109.470 3.000
DNS CB CG HG2 109.470 3.000
DNS CB CG CD 111.000 3.000
DNS HG3 CG HG2 107.900 3.000
DNS HG3 CG CD 109.470 3.000
DNS HG2 CG CD 109.470 3.000
DNS CG CD HD3 109.470 3.000
DNS CG CD HD2 109.470 3.000
DNS CG CD CE 111.000 3.000
DNS HD3 CD HD2 107.900 3.000
DNS HD3 CD CE 109.470 3.000
DNS HD2 CD CE 109.470 3.000
DNS CD CE HE3 109.470 3.000
DNS CD CE HE2 109.470 3.000
DNS CD CE NZ 112.000 3.000
DNS HE3 CE HE2 107.900 3.000
DNS HE3 CE NZ 109.470 3.000
DNS HE2 CE NZ 109.470 3.000
DNS CE NZ HNZ 118.500 3.000
DNS CE NZ S 120.000 3.000
DNS HNZ NZ S 120.000 3.000
DNS NZ S OA 109.500 3.000
DNS NZ S OB 109.500 3.000
DNS NZ S C8 109.500 3.000
DNS OA S OB 109.500 3.000
DNS OA S C8 109.500 3.000
DNS OB S C8 109.500 3.000
DNS S C8 C9 120.000 3.000
DNS S C8 C7 120.000 3.000
DNS C9 C8 C7 120.000 3.000
DNS C8 C9 H9 120.000 3.000
DNS C8 C9 C10 120.000 3.000
DNS H9 C9 C10 120.000 3.000
DNS C9 C10 H10 120.000 3.000
DNS C9 C10 C11 120.000 3.000
DNS H10 C10 C11 120.000 3.000
DNS C10 C11 H11 120.000 3.000
DNS C10 C11 C12 120.000 3.000
DNS H11 C11 C12 120.000 3.000
DNS C11 C12 C3 120.000 3.000
DNS C11 C12 C7 120.000 3.000
DNS C3 C12 C7 120.000 3.000
DNS C12 C3 N1 120.000 3.000
DNS C12 C3 C4 120.000 3.000
DNS N1 C3 C4 120.000 3.000
DNS C3 N1 C2 109.500 3.000
DNS C3 N1 C1 109.500 3.000
DNS C2 N1 C1 109.470 3.000
DNS N1 C2 H23 109.470 3.000
DNS N1 C2 H22 109.470 3.000
DNS N1 C2 H21 109.470 3.000
DNS H23 C2 H22 109.470 3.000
DNS H23 C2 H21 109.470 3.000
DNS H22 C2 H21 109.470 3.000
DNS N1 C1 H13 109.470 3.000
DNS N1 C1 H12 109.470 3.000
DNS N1 C1 H11A 109.470 3.000
DNS H13 C1 H12 109.470 3.000
DNS H13 C1 H11A 109.470 3.000
DNS H12 C1 H11A 109.470 3.000
DNS C12 C7 C6 120.000 3.000
DNS C12 C7 C8 120.000 3.000
DNS C6 C7 C8 120.000 3.000
DNS C7 C6 H6 120.000 3.000
DNS C7 C6 C5 120.000 3.000
DNS H6 C6 C5 120.000 3.000
DNS C6 C5 H5 120.000 3.000
DNS C6 C5 C4 120.000 3.000
DNS H5 C5 C4 120.000 3.000
DNS C5 C4 H4 120.000 3.000
DNS C5 C4 C3 120.000 3.000
DNS H4 C4 C3 120.000 3.000
DNS CA C OXT 118.500 3.000
DNS CA C O 118.500 3.000
DNS OXT C O 123.000 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
DNS var_1 HN2 N CA C 175.000 20.000 1
DNS var_2 N CA CB CG -65.012 20.000 3
DNS var_3 CA CB CG CD 180.000 20.000 3
DNS var_4 CB CG CD CE -179.964 20.000 3
DNS var_5 CG CD CE NZ -179.961 20.000 3
DNS var_6 CD CE NZ S 163.775 20.000 3
DNS var_7 CE NZ S C8 64.169 20.000 1
DNS var_8 NZ S C8 C9 -116.043 20.000 1
DNS CONST_1 S C8 C9 C10 180.000 0.000 0
DNS CONST_2 C8 C9 C10 C11 0.000 0.000 0
DNS CONST_3 C9 C10 C11 C12 0.000 0.000 0
DNS CONST_4 C10 C11 C12 C7 0.000 0.000 0
DNS CONST_5 C11 C12 C3 N1 0.000 0.000 0
DNS CONST_6 C12 C3 C4 C5 0.000 0.000 0
DNS var_9 C12 C3 N1 C1 119.824 20.000 1
DNS var_10 C3 N1 C2 H21 -59.951 20.000 1
DNS var_11 C3 N1 C1 H11A -66.283 20.000 1
DNS CONST_7 C11 C12 C7 C6 180.000 0.000 0
DNS CONST_8 C12 C7 C8 S 180.000 0.000 0
DNS CONST_9 C12 C7 C6 C5 0.000 0.000 0
DNS CONST_10 C7 C6 C5 C4 0.000 0.000 0
DNS CONST_11 C6 C5 C4 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
DNS chir_01 N1 C1 C2 C3 negativ
DNS chir_02 S C8 OA OB positiv
DNS chir_03 CA CB C N 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
DNS plan-1 C3 0.020
DNS plan-1 N1 0.020
DNS plan-1 C4 0.020
DNS plan-1 C12 0.020
DNS plan-1 C5 0.020
DNS plan-1 C6 0.020
DNS plan-1 H4 0.020
DNS plan-1 H5 0.020
DNS plan-1 C7 0.020
DNS plan-1 H6 0.020
DNS plan-1 C8 0.020
DNS plan-1 C9 0.020
DNS plan-1 C10 0.020
DNS plan-1 C11 0.020
DNS plan-1 S 0.020
DNS plan-1 H9 0.020
DNS plan-1 H10 0.020
DNS plan-1 H11 0.020
DNS plan-2 NZ 0.020
DNS plan-2 S 0.020
DNS plan-2 CE 0.020
DNS plan-2 HNZ 0.020
DNS plan-3 C 0.020
DNS plan-3 CA 0.020
DNS plan-3 OXT 0.020
DNS plan-3 O 0.020
DNS plan-4 N 0.020
DNS plan-4 CA 0.020
DNS plan-4 HN1 0.020
DNS plan-4 HN2 0.020
# ------------------------------------------------------
|
