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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
OAR OAR 'N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDI' non-polymer 27 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAR
#
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
OAR N3 N N 0.000 0.000 0.000 0.000
OAR HN3 H H 0.000 0.919 -0.041 -0.280
OAR C5 C C 0.000 -0.312 0.340 1.218
OAR N4 N NH2 0.000 0.677 0.646 2.121
OAR HN42 H H 0.000 0.447 0.914 3.076
OAR HN41 H H 0.000 1.658 0.611 1.850
OAR N2 N NH1 0.000 -1.632 0.394 1.599
OAR HN2 H H 0.000 -1.874 0.658 2.544
OAR C4 C CH2 0.000 -2.688 0.068 0.638
OAR H41 H H 0.000 -2.554 -0.957 0.286
OAR H42 H H 0.000 -2.630 0.754 -0.211
OAR C3 C CH2 0.000 -4.052 0.204 1.312
OAR H31 H H 0.000 -4.182 1.229 1.665
OAR H32 H H 0.000 -4.107 -0.481 2.161
OAR C2 C CH2 0.000 -5.155 -0.136 0.307
OAR H21 H H 0.000 -5.022 -1.161 -0.044
OAR H22 H H 0.000 -5.096 0.549 -0.541
OAR C1 C CH1 0.000 -6.520 0.001 0.982
OAR H1 H H 0.000 -6.653 1.033 1.334
OAR N1 N NH2 0.000 -6.598 -0.920 2.123
OAR HN12 H H 0.000 -6.754 -0.562 3.059
OAR HN11 H H 0.000 -6.496 -1.918 1.983
OAR C6 C CH2 0.000 -7.623 -0.340 -0.023
OAR H61 H H 0.000 -7.490 -1.366 -0.374
OAR H62 H H 0.000 -7.564 0.344 -0.872
OAR OH1 O OH1 0.000 -8.899 -0.212 0.607
OAR HO1 H H 0.000 -9.595 -0.428 -0.028
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
OAR N3 n/a C5 START
OAR HN3 N3 . .
OAR C5 N3 N2 .
OAR N4 C5 HN41 .
OAR HN42 N4 . .
OAR HN41 N4 . .
OAR N2 C5 C4 .
OAR HN2 N2 . .
OAR C4 N2 C3 .
OAR H41 C4 . .
OAR H42 C4 . .
OAR C3 C4 C2 .
OAR H31 C3 . .
OAR H32 C3 . .
OAR C2 C3 C1 .
OAR H21 C2 . .
OAR H22 C2 . .
OAR C1 C2 C6 .
OAR H1 C1 . .
OAR N1 C1 HN11 .
OAR HN12 N1 . .
OAR HN11 N1 . .
OAR C6 C1 OH1 .
OAR H61 C6 . .
OAR H62 C6 . .
OAR OH1 C6 HO1 .
OAR HO1 OH1 . 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
OAR OH1 C6 single 1.432 0.020
OAR HO1 OH1 single 0.967 0.020
OAR N1 C1 single 1.450 0.020
OAR HN11 N1 single 1.010 0.020
OAR HN12 N1 single 1.010 0.020
OAR C4 N2 single 1.450 0.020
OAR N2 C5 single 1.330 0.020
OAR HN2 N2 single 1.010 0.020
OAR C5 N3 double 1.260 0.020
OAR HN3 N3 single 0.954 0.020
OAR N4 C5 single 1.332 0.020
OAR HN41 N4 single 1.010 0.020
OAR HN42 N4 single 1.010 0.020
OAR C1 C2 single 1.524 0.020
OAR C6 C1 single 1.524 0.020
OAR H1 C1 single 1.099 0.020
OAR C2 C3 single 1.524 0.020
OAR H21 C2 single 1.092 0.020
OAR H22 C2 single 1.092 0.020
OAR C3 C4 single 1.524 0.020
OAR H31 C3 single 1.092 0.020
OAR H32 C3 single 1.092 0.020
OAR H41 C4 single 1.092 0.020
OAR H42 C4 single 1.092 0.020
OAR H61 C6 single 1.092 0.020
OAR H62 C6 single 1.092 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
OAR HN3 N3 C5 120.000 3.000
OAR N3 C5 N4 120.000 3.000
OAR N3 C5 N2 120.000 3.000
OAR N4 C5 N2 120.000 3.000
OAR C5 N4 HN42 120.000 3.000
OAR C5 N4 HN41 120.000 3.000
OAR HN42 N4 HN41 120.000 3.000
OAR C5 N2 HN2 120.000 3.000
OAR C5 N2 C4 121.500 3.000
OAR HN2 N2 C4 118.500 3.000
OAR N2 C4 H41 109.470 3.000
OAR N2 C4 H42 109.470 3.000
OAR N2 C4 C3 112.000 3.000
OAR H41 C4 H42 107.900 3.000
OAR H41 C4 C3 109.470 3.000
OAR H42 C4 C3 109.470 3.000
OAR C4 C3 H31 109.470 3.000
OAR C4 C3 H32 109.470 3.000
OAR C4 C3 C2 111.000 3.000
OAR H31 C3 H32 107.900 3.000
OAR H31 C3 C2 109.470 3.000
OAR H32 C3 C2 109.470 3.000
OAR C3 C2 H21 109.470 3.000
OAR C3 C2 H22 109.470 3.000
OAR C3 C2 C1 111.000 3.000
OAR H21 C2 H22 107.900 3.000
OAR H21 C2 C1 109.470 3.000
OAR H22 C2 C1 109.470 3.000
OAR C2 C1 H1 108.340 3.000
OAR C2 C1 N1 109.470 3.000
OAR C2 C1 C6 109.470 3.000
OAR H1 C1 N1 109.470 3.000
OAR H1 C1 C6 108.340 3.000
OAR N1 C1 C6 109.470 3.000
OAR C1 N1 HN12 120.000 3.000
OAR C1 N1 HN11 120.000 3.000
OAR HN12 N1 HN11 120.000 3.000
OAR C1 C6 H61 109.470 3.000
OAR C1 C6 H62 109.470 3.000
OAR C1 C6 OH1 109.470 3.000
OAR H61 C6 H62 107.900 3.000
OAR H61 C6 OH1 109.470 3.000
OAR H62 C6 OH1 109.470 3.000
OAR C6 OH1 HO1 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
OAR CONST_1 HN3 N3 C5 N2 180.000 0.000 0
OAR CONST_2 N3 C5 N4 HN41 0.000 0.000 0
OAR CONST_3 N3 C5 N2 C4 0.000 0.000 0
OAR var_1 C5 N2 C4 C3 179.957 20.000 3
OAR var_2 N2 C4 C3 C2 179.993 20.000 3
OAR var_3 C4 C3 C2 C1 -179.963 20.000 3
OAR var_4 C3 C2 C1 C6 -179.962 20.000 3
OAR var_5 C2 C1 N1 HN11 -59.973 20.000 1
OAR var_6 C2 C1 C6 OH1 -179.989 20.000 3
OAR var_7 C1 C6 OH1 HO1 -179.981 20.000 1
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
OAR chir_01 C1 N1 C2 C6 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
OAR plan-1 N1 0.020
OAR plan-1 C1 0.020
OAR plan-1 HN11 0.020
OAR plan-1 HN12 0.020
OAR plan-2 N2 0.020
OAR plan-2 C4 0.020
OAR plan-2 C5 0.020
OAR plan-2 HN2 0.020
OAR plan-3 N3 0.020
OAR plan-3 C5 0.020
OAR plan-3 HN3 0.020
OAR plan-3 N2 0.020
OAR plan-3 N4 0.020
OAR plan-3 HN2 0.020
OAR plan-3 HN42 0.020
OAR plan-3 HN41 0.020
OAR plan-4 N4 0.020
OAR plan-4 C5 0.020
OAR plan-4 HN41 0.020
OAR plan-4 HN42 0.020
# ------------------------------------------------------
|
