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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
COI COI '2-OXO-4-METHYLPENTANOIC ACID ' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COI
#
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
COI O3 O O 0.000 0.000 0.000 0.000
COI C2 C C 0.000 -1.160 -0.054 -0.336
COI C1 C C 0.000 -1.512 -0.198 -1.776
COI O2 O OC -0.500 -0.608 -0.265 -2.639
COI O1 O OC -0.500 -2.712 -0.254 -2.123
COI C3 C CH2 0.000 -2.248 0.024 0.702
COI H31 H H 0.000 -2.850 -0.886 0.667
COI H32 H H 0.000 -2.883 0.888 0.497
COI C4 C CH1 0.000 -1.621 0.170 2.090
COI H4 H H 0.000 -1.015 1.086 2.124
COI C6 C CH3 0.000 -0.730 -1.040 2.376
COI H63 H H 0.000 0.036 -1.096 1.646
COI H62 H H 0.000 -0.294 -0.940 3.336
COI H61 H H 0.000 -1.312 -1.925 2.344
COI C5 C CH3 0.000 -2.725 0.250 3.145
COI H53 H H 0.000 -3.341 1.089 2.948
COI H52 H H 0.000 -3.310 -0.633 3.113
COI H51 H H 0.000 -2.290 0.350 4.105
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
COI O3 n/a C2 START
COI C2 O3 C3 .
COI C1 C2 O1 .
COI O2 C1 . .
COI O1 C1 . .
COI C3 C2 C4 .
COI H31 C3 . .
COI H32 C3 . .
COI C4 C3 C5 .
COI H4 C4 . .
COI C6 C4 H61 .
COI H63 C6 . .
COI H62 C6 . .
COI H61 C6 . .
COI C5 C4 H51 .
COI H53 C5 . .
COI H52 C5 . .
COI H51 C5 . 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
COI O1 C1 deloc 1.250 0.020
COI O2 C1 deloc 1.250 0.020
COI C1 C2 single 1.460 0.020
COI C2 O3 double 1.220 0.020
COI C3 C2 single 1.510 0.020
COI C4 C3 single 1.524 0.020
COI H31 C3 single 1.092 0.020
COI H32 C3 single 1.092 0.020
COI C5 C4 single 1.524 0.020
COI C6 C4 single 1.524 0.020
COI H4 C4 single 1.099 0.020
COI H51 C5 single 1.059 0.020
COI H52 C5 single 1.059 0.020
COI H53 C5 single 1.059 0.020
COI H61 C6 single 1.059 0.020
COI H62 C6 single 1.059 0.020
COI H63 C6 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
COI O3 C2 C1 120.500 3.000
COI O3 C2 C3 120.500 3.000
COI C1 C2 C3 120.000 3.000
COI C2 C1 O2 120.000 3.000
COI C2 C1 O1 120.000 3.000
COI O2 C1 O1 123.000 3.000
COI C2 C3 H31 109.470 3.000
COI C2 C3 H32 109.470 3.000
COI C2 C3 C4 109.470 3.000
COI H31 C3 H32 107.900 3.000
COI H31 C3 C4 109.470 3.000
COI H32 C3 C4 109.470 3.000
COI C3 C4 H4 108.340 3.000
COI C3 C4 C6 111.000 3.000
COI C3 C4 C5 111.000 3.000
COI H4 C4 C6 108.340 3.000
COI H4 C4 C5 108.340 3.000
COI C6 C4 C5 111.000 3.000
COI C4 C6 H63 109.470 3.000
COI C4 C6 H62 109.470 3.000
COI C4 C6 H61 109.470 3.000
COI H63 C6 H62 109.470 3.000
COI H63 C6 H61 109.470 3.000
COI H62 C6 H61 109.470 3.000
COI C4 C5 H53 109.470 3.000
COI C4 C5 H52 109.470 3.000
COI C4 C5 H51 109.470 3.000
COI H53 C5 H52 109.470 3.000
COI H53 C5 H51 109.470 3.000
COI H52 C5 H51 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
COI var_1 O3 C2 C1 O1 179.989 20.000 1
COI var_2 O3 C2 C3 C4 -0.002 20.000 3
COI var_3 C2 C3 C4 C5 179.986 20.000 3
COI var_4 C3 C4 C6 H61 -60.075 20.000 3
COI var_5 C3 C4 C5 H51 179.962 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
COI chir_01 C4 C3 C5 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
COI plan-1 C1 0.020
COI plan-1 O1 0.020
COI plan-1 O2 0.020
COI plan-1 C2 0.020
COI plan-2 C2 0.020
COI plan-2 C1 0.020
COI plan-2 O3 0.020
COI plan-2 C3 0.020
# ------------------------------------------------------
|
