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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
2DO 2DO '(2S)-2-AMINOHEXANE-1,1-DIOL ' non-polymer 24 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DO
#
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
2DO OXT O OH1 0.000 0.000 0.000 0.000
2DO HXT H H 0.000 0.087 -0.008 -0.963
2DO C C CH1 0.000 -1.187 -0.703 0.377
2DO HC H H 0.000 -1.285 -0.695 1.471
2DO O O OH1 0.000 -1.107 -2.053 -0.084
2DO HO H H 0.000 -0.338 -2.483 0.313
2DO CA C CH1 0.000 -2.404 -0.020 -0.250
2DO HCA H H 0.000 -2.305 -0.028 -1.344
2DO N N NH2 0.000 -3.623 -0.742 0.138
2DO H2 H H 0.000 -4.222 -1.152 -0.569
2DO H H H 0.000 -3.874 -0.834 1.116
2DO CB C CH2 0.000 -2.488 1.425 0.244
2DO HB2 H H 0.000 -1.546 1.936 0.035
2DO HB3 H H 0.000 -2.674 1.432 1.320
2DO CG C CH2 0.000 -3.631 2.144 -0.477
2DO HG2 H H 0.000 -4.572 1.631 -0.269
2DO HG3 H H 0.000 -3.443 2.136 -1.553
2DO CD C CH2 0.000 -3.716 3.591 0.017
2DO HD2 H H 0.000 -2.774 4.102 -0.191
2DO HD3 H H 0.000 -3.902 3.597 1.093
2DO CE C CH3 0.000 -4.858 4.309 -0.704
2DO HE3 H H 0.000 -4.679 4.303 -1.749
2DO HE2 H H 0.000 -5.774 3.814 -0.503
2DO HE1 H H 0.000 -4.919 5.311 -0.365
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
2DO OXT n/a C START
2DO HXT OXT . .
2DO C OXT CA .
2DO HC C . .
2DO O C HO .
2DO HO O . .
2DO CA C CB .
2DO HCA CA . .
2DO N CA H .
2DO H2 N . .
2DO H N . .
2DO CB CA CG .
2DO HB2 CB . .
2DO HB3 CB . .
2DO CG CB CD .
2DO HG2 CG . .
2DO HG3 CG . .
2DO CD CG CE .
2DO HD2 CD . .
2DO HD3 CD . .
2DO CE CD HE1 .
2DO HE3 CE . .
2DO HE2 CE . .
2DO HE1 CE . 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
2DO N CA single 1.450 0.020
2DO H N single 1.010 0.020
2DO H2 N single 1.010 0.020
2DO CA C single 1.524 0.020
2DO CB CA single 1.524 0.020
2DO HCA CA single 1.099 0.020
2DO O C single 1.432 0.020
2DO C OXT single 1.432 0.020
2DO HC C single 1.099 0.020
2DO CG CB single 1.524 0.020
2DO HB2 CB single 1.092 0.020
2DO HB3 CB single 1.092 0.020
2DO CD CG single 1.524 0.020
2DO HG2 CG single 1.092 0.020
2DO HG3 CG single 1.092 0.020
2DO CE CD single 1.513 0.020
2DO HD2 CD single 1.092 0.020
2DO HD3 CD single 1.092 0.020
2DO HE1 CE single 1.059 0.020
2DO HE2 CE single 1.059 0.020
2DO HE3 CE single 1.059 0.020
2DO HO O single 0.967 0.020
2DO HXT OXT single 0.967 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
2DO HXT OXT C 109.470 3.000
2DO OXT C HC 109.470 3.000
2DO OXT C O 109.500 3.000
2DO OXT C CA 109.470 3.000
2DO HC C O 109.470 3.000
2DO HC C CA 108.340 3.000
2DO O C CA 109.470 3.000
2DO C O HO 109.470 3.000
2DO C CA HCA 108.340 3.000
2DO C CA N 109.470 3.000
2DO C CA CB 111.000 3.000
2DO HCA CA N 109.470 3.000
2DO HCA CA CB 108.340 3.000
2DO N CA CB 109.470 3.000
2DO CA N H2 120.000 3.000
2DO CA N H 120.000 3.000
2DO H2 N H 120.000 3.000
2DO CA CB HB2 109.470 3.000
2DO CA CB HB3 109.470 3.000
2DO CA CB CG 111.000 3.000
2DO HB2 CB HB3 107.900 3.000
2DO HB2 CB CG 109.470 3.000
2DO HB3 CB CG 109.470 3.000
2DO CB CG HG2 109.470 3.000
2DO CB CG HG3 109.470 3.000
2DO CB CG CD 111.000 3.000
2DO HG2 CG HG3 107.900 3.000
2DO HG2 CG CD 109.470 3.000
2DO HG3 CG CD 109.470 3.000
2DO CG CD HD2 109.470 3.000
2DO CG CD HD3 109.470 3.000
2DO CG CD CE 111.000 3.000
2DO HD2 CD HD3 107.900 3.000
2DO HD2 CD CE 109.470 3.000
2DO HD3 CD CE 109.470 3.000
2DO CD CE HE3 109.470 3.000
2DO CD CE HE2 109.470 3.000
2DO CD CE HE1 109.470 3.000
2DO HE3 CE HE2 109.470 3.000
2DO HE3 CE HE1 109.470 3.000
2DO HE2 CE HE1 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
2DO var_1 HXT OXT C CA -60.056 20.000 1
2DO var_2 OXT C O HO 60.001 20.000 1
2DO var_3 OXT C CA CB -59.975 20.000 3
2DO var_4 C CA N H 59.985 20.000 1
2DO var_5 C CA CB CG 175.010 20.000 3
2DO var_6 CA CB CG CD 179.969 20.000 3
2DO var_7 CB CG CD CE 179.998 20.000 3
2DO var_8 CG CD CE HE1 -179.957 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
2DO chir_01 CA N C CB positiv
2DO chir_02 C CA O OXT 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
2DO plan-1 N 0.020
2DO plan-1 CA 0.000
2DO plan-1 H 0.000
2DO plan-1 H2 0.000
# ------------------------------------------------------
|
