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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
ISO ISO 'PARA-ISOPROPYLANILINE ' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISO
#
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
ISO N1 N NH2 0.000 0.000 0.000 0.000
ISO HN11 H H 0.000 0.536 0.865 -0.002
ISO HN12 H H 0.000 0.505 -0.884 0.002
ISO C1 C CR6 0.000 -1.397 0.024 0.001
ISO C6 C CR16 0.000 -2.114 -1.164 -0.002
ISO H6 H H 0.000 -1.591 -2.113 -0.009
ISO C5 C CR16 0.000 -3.496 -1.136 0.003
ISO H5 H H 0.000 -4.056 -2.063 0.010
ISO C4 C CR6 0.000 -4.163 0.075 0.001
ISO "C1'" C CH1 0.000 -5.670 0.102 0.000
ISO "H1'" H H 0.000 -6.018 1.144 -0.002
ISO "C3'" C CH3 0.000 -6.193 -0.608 1.252
ISO "H3'3" H H 0.000 -5.858 -1.613 1.255
ISO "H3'2" H H 0.000 -5.831 -0.113 2.116
ISO "H3'1" H H 0.000 -7.252 -0.590 1.253
ISO "C2'" C CH3 0.000 -6.193 -0.613 -1.247
ISO "H2'3" H H 0.000 -7.253 -0.594 -1.248
ISO "H2'2" H H 0.000 -5.832 -0.122 -2.114
ISO "H2'1" H H 0.000 -5.859 -1.618 -1.247
ISO C3 C CR16 0.000 -3.452 1.260 -0.002
ISO H3 H H 0.000 -3.978 2.207 -0.003
ISO C2 C CR16 0.000 -2.071 1.239 -0.002
ISO H2 H H 0.000 -1.515 2.168 -0.005
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
ISO N1 n/a C1 START
ISO HN11 N1 . .
ISO HN12 N1 . .
ISO C1 N1 C6 .
ISO C6 C1 C5 .
ISO H6 C6 . .
ISO C5 C6 C4 .
ISO H5 C5 . .
ISO C4 C5 C3 .
ISO "C1'" C4 "C2'" .
ISO "H1'" "C1'" . .
ISO "C3'" "C1'" "H3'1" .
ISO "H3'3" "C3'" . .
ISO "H3'2" "C3'" . .
ISO "H3'1" "C3'" . .
ISO "C2'" "C1'" "H2'1" .
ISO "H2'3" "C2'" . .
ISO "H2'2" "C2'" . .
ISO "H2'1" "C2'" . .
ISO C3 C4 C2 .
ISO H3 C3 . .
ISO C2 C3 H2 .
ISO H2 C2 . END
ISO C1 C2 . 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
ISO C1 N1 single 1.355 0.020
ISO C1 C2 double 1.390 0.020
ISO C6 C1 single 1.390 0.020
ISO HN11 N1 single 1.010 0.020
ISO HN12 N1 single 1.010 0.020
ISO C2 C3 single 1.390 0.020
ISO H2 C2 single 1.083 0.020
ISO C3 C4 double 1.390 0.020
ISO H3 C3 single 1.083 0.020
ISO C4 C5 single 1.390 0.020
ISO "C1'" C4 single 1.480 0.020
ISO C5 C6 double 1.390 0.020
ISO H5 C5 single 1.083 0.020
ISO H6 C6 single 1.083 0.020
ISO "C2'" "C1'" single 1.524 0.020
ISO "C3'" "C1'" single 1.524 0.020
ISO "H1'" "C1'" single 1.099 0.020
ISO "H2'1" "C2'" single 1.059 0.020
ISO "H2'2" "C2'" single 1.059 0.020
ISO "H2'3" "C2'" single 1.059 0.020
ISO "H3'1" "C3'" single 1.059 0.020
ISO "H3'2" "C3'" single 1.059 0.020
ISO "H3'3" "C3'" single 1.059 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
ISO HN11 N1 HN12 120.000 3.000
ISO HN11 N1 C1 120.000 3.000
ISO HN12 N1 C1 120.000 3.000
ISO N1 C1 C6 120.000 3.000
ISO N1 C1 C2 120.000 3.000
ISO C6 C1 C2 120.000 3.000
ISO C1 C6 H6 120.000 3.000
ISO C1 C6 C5 120.000 3.000
ISO H6 C6 C5 120.000 3.000
ISO C6 C5 H5 120.000 3.000
ISO C6 C5 C4 120.000 3.000
ISO H5 C5 C4 120.000 3.000
ISO C5 C4 "C1'" 120.000 3.000
ISO C5 C4 C3 120.000 3.000
ISO "C1'" C4 C3 120.000 3.000
ISO C4 "C1'" "H1'" 109.470 3.000
ISO C4 "C1'" "C3'" 109.470 3.000
ISO C4 "C1'" "C2'" 109.470 3.000
ISO "H1'" "C1'" "C3'" 108.340 3.000
ISO "H1'" "C1'" "C2'" 108.340 3.000
ISO "C3'" "C1'" "C2'" 111.000 3.000
ISO "C1'" "C3'" "H3'3" 109.470 3.000
ISO "C1'" "C3'" "H3'2" 109.470 3.000
ISO "C1'" "C3'" "H3'1" 109.470 3.000
ISO "H3'3" "C3'" "H3'2" 109.470 3.000
ISO "H3'3" "C3'" "H3'1" 109.470 3.000
ISO "H3'2" "C3'" "H3'1" 109.470 3.000
ISO "C1'" "C2'" "H2'3" 109.470 3.000
ISO "C1'" "C2'" "H2'2" 109.470 3.000
ISO "C1'" "C2'" "H2'1" 109.470 3.000
ISO "H2'3" "C2'" "H2'2" 109.470 3.000
ISO "H2'3" "C2'" "H2'1" 109.470 3.000
ISO "H2'2" "C2'" "H2'1" 109.470 3.000
ISO C4 C3 H3 120.000 3.000
ISO C4 C3 C2 120.000 3.000
ISO H3 C3 C2 120.000 3.000
ISO C3 C2 H2 120.000 3.000
ISO C3 C2 C1 120.000 3.000
ISO H2 C2 C1 120.000 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
ISO CONST_1 HN12 N1 C1 C6 -0.279 0.000 0
ISO CONST_2 N1 C1 C2 C3 180.000 0.000 0
ISO CONST_3 N1 C1 C6 C5 180.000 0.000 0
ISO CONST_4 C1 C6 C5 C4 0.000 0.000 0
ISO CONST_5 C6 C5 C4 C3 0.000 0.000 0
ISO var_1 C5 C4 "C1'" "C2'" -60.006 20.000 1
ISO var_2 C4 "C1'" "C3'" "H3'1" -179.998 20.000 3
ISO var_3 C4 "C1'" "C2'" "H2'1" 59.998 20.000 3
ISO CONST_6 C5 C4 C3 C2 0.000 0.000 0
ISO CONST_7 C4 C3 C2 C1 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
ISO chir_01 "C1'" C4 "C2'" "C3'" 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
ISO plan-1 C1 0.020
ISO plan-1 N1 0.020
ISO plan-1 C2 0.020
ISO plan-1 C6 0.020
ISO plan-1 C3 0.020
ISO plan-1 C4 0.020
ISO plan-1 C5 0.020
ISO plan-1 H2 0.020
ISO plan-1 H3 0.020
ISO plan-1 "C1'" 0.020
ISO plan-1 H5 0.020
ISO plan-1 H6 0.020
ISO plan-1 HN11 0.020
ISO plan-1 HN12 0.020
ISO plan-2 N1 0.020
ISO plan-2 C1 0.020
ISO plan-2 HN11 0.020
ISO plan-2 HN12 0.020
# ------------------------------------------------------
|
