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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
2AO 2AO '(2S)-2-AMINOHEXAN-1-OL ' non-polymer 23 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AO
#
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
2AO OXT O OH1 0.000 0.000 0.000 0.000
2AO HXT H H 0.000 0.764 -0.485 -0.340
2AO C C CH2 0.000 -1.201 -0.606 -0.480
2AO HC1 H H 0.000 -1.246 -1.643 -0.141
2AO HC2 H H 0.000 -1.209 -0.582 -1.572
2AO CA C CH1 0.000 -2.411 0.161 0.057
2AO HCA H H 0.000 -2.354 0.213 1.154
2AO N N NH2 0.000 -2.413 1.520 -0.498
2AO H2 H H 0.000 -3.165 1.823 -1.107
2AO H H H 0.000 -1.664 2.165 -0.277
2AO CB C CH2 0.000 -3.696 -0.561 -0.354
2AO HB2 H H 0.000 -3.652 -1.599 -0.018
2AO HB3 H H 0.000 -3.795 -0.534 -1.441
2AO CG C CH2 0.000 -4.899 0.135 0.287
2AO HG2 H H 0.000 -4.939 1.173 -0.049
2AO HG3 H H 0.000 -4.796 0.109 1.374
2AO CD C CH2 0.000 -6.184 -0.586 -0.123
2AO HD2 H H 0.000 -6.141 -1.624 0.213
2AO HD3 H H 0.000 -6.283 -0.560 -1.210
2AO CE C CH3 0.000 -7.386 0.110 0.518
2AO HE3 H H 0.000 -7.429 1.118 0.194
2AO HE2 H H 0.000 -8.278 -0.388 0.235
2AO HE1 H H 0.000 -7.291 0.085 1.574
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
2AO OXT n/a C START
2AO HXT OXT . .
2AO C OXT CA .
2AO HC1 C . .
2AO HC2 C . .
2AO CA C CB .
2AO HCA CA . .
2AO N CA H .
2AO H2 N . .
2AO H N . .
2AO CB CA CG .
2AO HB2 CB . .
2AO HB3 CB . .
2AO CG CB CD .
2AO HG2 CG . .
2AO HG3 CG . .
2AO CD CG CE .
2AO HD2 CD . .
2AO HD3 CD . .
2AO CE CD HE1 .
2AO HE3 CE . .
2AO HE2 CE . .
2AO 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
2AO N CA single 1.450 0.020
2AO H N single 1.010 0.020
2AO H2 N single 1.010 0.020
2AO CA C single 1.524 0.020
2AO CB CA single 1.524 0.020
2AO HCA CA single 1.099 0.020
2AO C OXT single 1.432 0.020
2AO HC1 C single 1.092 0.020
2AO HC2 C single 1.092 0.020
2AO CG CB single 1.524 0.020
2AO HB2 CB single 1.092 0.020
2AO HB3 CB single 1.092 0.020
2AO CD CG single 1.524 0.020
2AO HG2 CG single 1.092 0.020
2AO HG3 CG single 1.092 0.020
2AO CE CD single 1.513 0.020
2AO HD2 CD single 1.092 0.020
2AO HD3 CD single 1.092 0.020
2AO HE1 CE single 1.059 0.020
2AO HE2 CE single 1.059 0.020
2AO HE3 CE single 1.059 0.020
2AO 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
2AO HXT OXT C 109.470 3.000
2AO OXT C HC1 109.470 3.000
2AO OXT C HC2 109.470 3.000
2AO OXT C CA 109.470 3.000
2AO HC1 C HC2 107.900 3.000
2AO HC1 C CA 109.470 3.000
2AO HC2 C CA 109.470 3.000
2AO C CA HCA 108.340 3.000
2AO C CA N 109.470 3.000
2AO C CA CB 109.470 3.000
2AO HCA CA N 109.470 3.000
2AO HCA CA CB 108.340 3.000
2AO N CA CB 109.470 3.000
2AO CA N H2 120.000 3.000
2AO CA N H 120.000 3.000
2AO H2 N H 120.000 3.000
2AO CA CB HB2 109.470 3.000
2AO CA CB HB3 109.470 3.000
2AO CA CB CG 111.000 3.000
2AO HB2 CB HB3 107.900 3.000
2AO HB2 CB CG 109.470 3.000
2AO HB3 CB CG 109.470 3.000
2AO CB CG HG2 109.470 3.000
2AO CB CG HG3 109.470 3.000
2AO CB CG CD 111.000 3.000
2AO HG2 CG HG3 107.900 3.000
2AO HG2 CG CD 109.470 3.000
2AO HG3 CG CD 109.470 3.000
2AO CG CD HD2 109.470 3.000
2AO CG CD HD3 109.470 3.000
2AO CG CD CE 111.000 3.000
2AO HD2 CD HD3 107.900 3.000
2AO HD2 CD CE 109.470 3.000
2AO HD3 CD CE 109.470 3.000
2AO CD CE HE3 109.470 3.000
2AO CD CE HE2 109.470 3.000
2AO CD CE HE1 109.470 3.000
2AO HE3 CE HE2 109.470 3.000
2AO HE3 CE HE1 109.470 3.000
2AO 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
2AO var_1 HXT OXT C CA -179.990 20.000 1
2AO var_2 OXT C CA CB -174.988 20.000 3
2AO var_3 C CA N H -63.993 20.000 1
2AO var_4 C CA CB CG 175.003 20.000 3
2AO var_5 CA CB CG CD -179.992 20.000 3
2AO var_6 CB CG CD CE -180.000 20.000 3
2AO var_7 CG CD CE HE1 -60.017 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
2AO chir_01 CA N C CB 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
2AO plan-1 N 0.020
2AO plan-1 CA 0.000
2AO plan-1 H 0.000
2AO plan-1 H2 0.000
# ------------------------------------------------------
|
