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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
CYH CYH 'CYCLOHEXANONE ' non-polymer 17 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYH
#
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
CYH O1 O O 0.000 0.000 0.000 0.000
CYH C1 C C 0.000 -1.072 -0.286 0.474
CYH C6 C CH2 0.000 -2.303 -0.393 -0.400
CYH H61 H H 0.000 -2.626 -1.435 -0.457
CYH H62 H H 0.000 -2.077 -0.029 -1.404
CYH C5 C CH2 0.000 -3.416 0.454 0.212
CYH H51 H H 0.000 -4.338 0.307 -0.354
CYH H52 H H 0.000 -3.132 1.508 0.175
CYH C4 C CH2 0.000 -3.636 0.035 1.666
CYH H41 H H 0.000 -3.863 -1.033 1.702
CYH H42 H H 0.000 -4.475 0.598 2.080
CYH C3 C CH2 0.000 -2.376 0.318 2.484
CYH H31 H H 0.000 -2.562 0.076 3.532
CYH H32 H H 0.000 -2.115 1.374 2.396
CYH C2 C CH2 0.000 -1.222 -0.540 1.957
CYH H22 H H 0.000 -1.437 -1.597 2.126
CYH H21 H H 0.000 -0.296 -0.272 2.469
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
CYH O1 n/a C1 START
CYH C1 O1 C6 .
CYH C6 C1 C5 .
CYH H61 C6 . .
CYH H62 C6 . .
CYH C5 C6 C4 .
CYH H51 C5 . .
CYH H52 C5 . .
CYH C4 C5 C3 .
CYH H41 C4 . .
CYH H42 C4 . .
CYH C3 C4 C2 .
CYH H31 C3 . .
CYH H32 C3 . .
CYH C2 C3 H21 .
CYH H22 C2 . .
CYH H21 C2 . END
CYH 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
CYH C1 O1 double 1.220 0.020
CYH C1 C2 single 1.510 0.020
CYH C6 C1 single 1.510 0.020
CYH C2 C3 single 1.524 0.020
CYH H21 C2 single 1.092 0.020
CYH H22 C2 single 1.092 0.020
CYH C3 C4 single 1.524 0.020
CYH H31 C3 single 1.092 0.020
CYH H32 C3 single 1.092 0.020
CYH C4 C5 single 1.524 0.020
CYH H41 C4 single 1.092 0.020
CYH H42 C4 single 1.092 0.020
CYH C5 C6 single 1.524 0.020
CYH H51 C5 single 1.092 0.020
CYH H52 C5 single 1.092 0.020
CYH H61 C6 single 1.092 0.020
CYH 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
CYH O1 C1 C6 120.500 3.000
CYH O1 C1 C2 120.500 3.000
CYH C6 C1 C2 120.000 3.000
CYH C1 C6 H61 109.470 3.000
CYH C1 C6 H62 109.470 3.000
CYH C1 C6 C5 109.470 3.000
CYH H61 C6 H62 107.900 3.000
CYH H61 C6 C5 109.470 3.000
CYH H62 C6 C5 109.470 3.000
CYH C6 C5 H51 109.470 3.000
CYH C6 C5 H52 109.470 3.000
CYH C6 C5 C4 111.000 3.000
CYH H51 C5 H52 107.900 3.000
CYH H51 C5 C4 109.470 3.000
CYH H52 C5 C4 109.470 3.000
CYH C5 C4 H41 109.470 3.000
CYH C5 C4 H42 109.470 3.000
CYH C5 C4 C3 111.000 3.000
CYH H41 C4 H42 107.900 3.000
CYH H41 C4 C3 109.470 3.000
CYH H42 C4 C3 109.470 3.000
CYH C4 C3 H31 109.470 3.000
CYH C4 C3 H32 109.470 3.000
CYH C4 C3 C2 111.000 3.000
CYH H31 C3 H32 107.900 3.000
CYH H31 C3 C2 109.470 3.000
CYH H32 C3 C2 109.470 3.000
CYH C3 C2 H22 109.470 3.000
CYH C3 C2 H21 109.470 3.000
CYH C3 C2 C1 109.470 3.000
CYH H22 C2 H21 107.900 3.000
CYH H22 C2 C1 109.470 3.000
CYH H21 C2 C1 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
CYH var_1 O1 C1 C2 C3 120.000 20.000 3
CYH var_2 O1 C1 C6 C5 -120.000 20.000 3
CYH var_3 C1 C6 C5 C4 -60.000 20.000 3
CYH var_4 C6 C5 C4 C3 60.000 20.000 3
CYH var_5 C5 C4 C3 C2 -60.000 20.000 3
CYH var_6 C4 C3 C2 C1 60.000 20.000 3
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
CYH plan-1 C1 0.020
CYH plan-1 O1 0.000
CYH plan-1 C2 0.000
CYH plan-1 C6 0.000
# ------------------------------------------------------
|
