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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
DNN DNN '7,8-DIAMINO-NONANOIC ACID ' non-polymer 32 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNN
#
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
DNN O2 O OC -0.500 0.000 0.000 0.000
DNN C1 C C 0.000 -1.212 0.224 -0.215
DNN O1 O OC -0.500 -1.562 0.807 -1.265
DNN C2 C CH2 0.000 -2.249 -0.208 0.787
DNN H21 H H 0.000 -2.055 0.282 1.744
DNN H22 H H 0.000 -2.198 -1.291 0.918
DNN C3 C CH2 0.000 -3.640 0.182 0.286
DNN H31 H H 0.000 -3.831 -0.308 -0.671
DNN H32 H H 0.000 -3.687 1.265 0.154
DNN C4 C CH2 0.000 -4.694 -0.255 1.304
DNN H41 H H 0.000 -4.500 0.235 2.260
DNN H42 H H 0.000 -4.644 -1.338 1.435
DNN C5 C CH2 0.000 -6.083 0.135 0.801
DNN H51 H H 0.000 -6.274 -0.355 -0.156
DNN H52 H H 0.000 -6.130 1.218 0.670
DNN C6 C CH2 0.000 -7.136 -0.304 1.820
DNN H61 H H 0.000 -6.942 0.186 2.776
DNN H62 H H 0.000 -7.086 -1.387 1.950
DNN C7 C CH1 0.000 -8.527 0.087 1.318
DNN H7 H H 0.000 -8.576 1.177 1.187
DNN N7 N NH2 0.000 -8.786 -0.571 0.030
DNN HN72 H H 0.000 -8.972 -0.019 -0.799
DNN HN71 H H 0.000 -8.781 -1.582 -0.038
DNN C8 C CH1 0.000 -9.581 -0.351 2.336
DNN H8 H H 0.000 -9.532 -1.441 2.467
DNN N8 N NH2 0.000 -9.321 0.308 3.623
DNN HN82 H H 0.000 -9.134 -0.244 4.452
DNN HN81 H H 0.000 -9.327 1.319 3.690
DNN C9 C CH3 0.000 -10.971 0.040 1.833
DNN H93 H H 0.000 -11.020 1.090 1.706
DNN H92 H H 0.000 -11.159 -0.436 0.905
DNN H91 H H 0.000 -11.701 -0.264 2.538
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
DNN O2 n/a C1 START
DNN C1 O2 C2 .
DNN O1 C1 . .
DNN C2 C1 C3 .
DNN H21 C2 . .
DNN H22 C2 . .
DNN C3 C2 C4 .
DNN H31 C3 . .
DNN H32 C3 . .
DNN C4 C3 C5 .
DNN H41 C4 . .
DNN H42 C4 . .
DNN C5 C4 C6 .
DNN H51 C5 . .
DNN H52 C5 . .
DNN C6 C5 C7 .
DNN H61 C6 . .
DNN H62 C6 . .
DNN C7 C6 C8 .
DNN H7 C7 . .
DNN N7 C7 HN71 .
DNN HN72 N7 . .
DNN HN71 N7 . .
DNN C8 C7 C9 .
DNN H8 C8 . .
DNN N8 C8 HN81 .
DNN HN82 N8 . .
DNN HN81 N8 . .
DNN C9 C8 H91 .
DNN H93 C9 . .
DNN H92 C9 . .
DNN H91 C9 . END
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
DNN O1 C1 deloc 1.250 0.020
DNN C1 O2 deloc 1.250 0.020
DNN C2 C1 single 1.510 0.020
DNN C3 C2 single 1.524 0.020
DNN H21 C2 single 1.092 0.020
DNN H22 C2 single 1.092 0.020
DNN C4 C3 single 1.524 0.020
DNN H31 C3 single 1.092 0.020
DNN H32 C3 single 1.092 0.020
DNN C5 C4 single 1.524 0.020
DNN H41 C4 single 1.092 0.020
DNN H42 C4 single 1.092 0.020
DNN C6 C5 single 1.524 0.020
DNN H51 C5 single 1.092 0.020
DNN H52 C5 single 1.092 0.020
DNN C7 C6 single 1.524 0.020
DNN H61 C6 single 1.092 0.020
DNN H62 C6 single 1.092 0.020
DNN C8 C7 single 1.524 0.020
DNN N7 C7 single 1.450 0.020
DNN H7 C7 single 1.099 0.020
DNN C9 C8 single 1.524 0.020
DNN N8 C8 single 1.450 0.020
DNN H8 C8 single 1.099 0.020
DNN H91 C9 single 1.059 0.020
DNN H92 C9 single 1.059 0.020
DNN H93 C9 single 1.059 0.020
DNN HN71 N7 single 1.010 0.020
DNN HN72 N7 single 1.010 0.020
DNN HN81 N8 single 1.010 0.020
DNN HN82 N8 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
DNN O2 C1 O1 123.000 3.000
DNN O2 C1 C2 118.500 3.000
DNN O1 C1 C2 118.500 3.000
DNN C1 C2 H21 109.470 3.000
DNN C1 C2 H22 109.470 3.000
DNN C1 C2 C3 109.470 3.000
DNN H21 C2 H22 107.900 3.000
DNN H21 C2 C3 109.470 3.000
DNN H22 C2 C3 109.470 3.000
DNN C2 C3 H31 109.470 3.000
DNN C2 C3 H32 109.470 3.000
DNN C2 C3 C4 111.000 3.000
DNN H31 C3 H32 107.900 3.000
DNN H31 C3 C4 109.470 3.000
DNN H32 C3 C4 109.470 3.000
DNN C3 C4 H41 109.470 3.000
DNN C3 C4 H42 109.470 3.000
DNN C3 C4 C5 111.000 3.000
DNN H41 C4 H42 107.900 3.000
DNN H41 C4 C5 109.470 3.000
DNN H42 C4 C5 109.470 3.000
DNN C4 C5 H51 109.470 3.000
DNN C4 C5 H52 109.470 3.000
DNN C4 C5 C6 111.000 3.000
DNN H51 C5 H52 107.900 3.000
DNN H51 C5 C6 109.470 3.000
DNN H52 C5 C6 109.470 3.000
DNN C5 C6 H61 109.470 3.000
DNN C5 C6 H62 109.470 3.000
DNN C5 C6 C7 111.000 3.000
DNN H61 C6 H62 107.900 3.000
DNN H61 C6 C7 109.470 3.000
DNN H62 C6 C7 109.470 3.000
DNN C6 C7 H7 108.340 3.000
DNN C6 C7 N7 109.470 3.000
DNN C6 C7 C8 111.000 3.000
DNN H7 C7 N7 109.470 3.000
DNN H7 C7 C8 108.340 3.000
DNN N7 C7 C8 109.470 3.000
DNN C7 N7 HN72 120.000 3.000
DNN C7 N7 HN71 120.000 3.000
DNN HN72 N7 HN71 120.000 3.000
DNN C7 C8 H8 108.340 3.000
DNN C7 C8 N8 109.470 3.000
DNN C7 C8 C9 111.000 3.000
DNN H8 C8 N8 109.470 3.000
DNN H8 C8 C9 108.340 3.000
DNN N8 C8 C9 109.470 3.000
DNN C8 N8 HN82 120.000 3.000
DNN C8 N8 HN81 120.000 3.000
DNN HN82 N8 HN81 120.000 3.000
DNN C8 C9 H93 109.470 3.000
DNN C8 C9 H92 109.470 3.000
DNN C8 C9 H91 109.470 3.000
DNN H93 C9 H92 109.470 3.000
DNN H93 C9 H91 109.470 3.000
DNN H92 C9 H91 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
DNN var_1 O2 C1 C2 C3 -179.968 20.000 3
DNN var_2 C1 C2 C3 C4 -179.958 20.000 3
DNN var_3 C2 C3 C4 C5 -179.999 20.000 3
DNN var_4 C3 C4 C5 C6 179.965 20.000 3
DNN var_5 C4 C5 C6 C7 179.999 20.000 3
DNN var_6 C5 C6 C7 C8 -179.965 20.000 3
DNN var_7 C6 C7 N7 HN71 60.102 20.000 1
DNN var_8 C6 C7 C8 C9 -179.981 20.000 3
DNN var_9 C7 C8 N8 HN81 60.120 20.000 1
DNN var_10 C7 C8 C9 H91 179.968 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
DNN chir_01 C7 C6 C8 N7 positiv
DNN chir_02 C8 C7 C9 N8 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
DNN plan-1 C1 0.020
DNN plan-1 O1 0.020
DNN plan-1 O2 0.020
DNN plan-1 C2 0.020
DNN plan-2 N7 0.020
DNN plan-2 C7 0.020
DNN plan-2 HN71 0.020
DNN plan-2 HN72 0.020
DNN plan-3 N8 0.020
DNN plan-3 C8 0.020
DNN plan-3 HN81 0.020
DNN plan-3 HN82 0.020
# ------------------------------------------------------
|
