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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
CXL CXL 'CYCLOHEXANOL ' non-polymer 19 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXL
#
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
CXL O O OH1 0.000 0.000 0.000 0.000
CXL HO H H 0.000 0.704 -0.365 -0.553
CXL C1 C CH1 0.000 -1.270 -0.374 -0.537
CXL H1 H H 0.000 -1.350 -1.470 -0.558
CXL C6 C CH2 0.000 -1.403 0.172 -1.959
CXL H61 H H 0.000 -0.607 -0.240 -2.583
CXL H62 H H 0.000 -1.322 1.261 -1.939
CXL C5 C CH2 0.000 -2.762 -0.228 -2.534
CXL H51 H H 0.000 -2.841 -1.317 -2.555
CXL H52 H H 0.000 -2.856 0.162 -3.550
CXL C4 C CH2 0.000 -3.876 0.348 -1.660
CXL H41 H H 0.000 -4.846 0.063 -2.072
CXL H42 H H 0.000 -3.796 1.437 -1.642
CXL C3 C CH2 0.000 -3.743 -0.198 -0.237
CXL H31 H H 0.000 -3.825 -1.287 -0.257
CXL H32 H H 0.000 -4.539 0.215 0.386
CXL C2 C CH2 0.000 -2.385 0.202 0.337
CXL H22 H H 0.000 -2.291 -0.189 1.353
CXL H21 H H 0.000 -2.306 1.291 0.359
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
CXL O n/a C1 START
CXL HO O . .
CXL C1 O C6 .
CXL H1 C1 . .
CXL C6 C1 C5 .
CXL H61 C6 . .
CXL H62 C6 . .
CXL C5 C6 C4 .
CXL H51 C5 . .
CXL H52 C5 . .
CXL C4 C5 C3 .
CXL H41 C4 . .
CXL H42 C4 . .
CXL C3 C4 C2 .
CXL H31 C3 . .
CXL H32 C3 . .
CXL C2 C3 H21 .
CXL H22 C2 . .
CXL H21 C2 . END
CXL 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
CXL C1 C2 single 1.524 0.020
CXL C6 C1 single 1.524 0.020
CXL C1 O single 1.432 0.020
CXL H1 C1 single 1.099 0.020
CXL C2 C3 single 1.524 0.020
CXL H21 C2 single 1.092 0.020
CXL H22 C2 single 1.092 0.020
CXL C3 C4 single 1.524 0.020
CXL H31 C3 single 1.092 0.020
CXL H32 C3 single 1.092 0.020
CXL C4 C5 single 1.524 0.020
CXL H41 C4 single 1.092 0.020
CXL H42 C4 single 1.092 0.020
CXL C5 C6 single 1.524 0.020
CXL H51 C5 single 1.092 0.020
CXL H52 C5 single 1.092 0.020
CXL H61 C6 single 1.092 0.020
CXL H62 C6 single 1.092 0.020
CXL HO O 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
CXL HO O C1 109.470 3.000
CXL O C1 H1 109.470 3.000
CXL O C1 C6 109.470 3.000
CXL O C1 C2 109.470 3.000
CXL H1 C1 C6 108.340 3.000
CXL H1 C1 C2 108.340 3.000
CXL C6 C1 C2 109.470 3.000
CXL C1 C6 H61 109.470 3.000
CXL C1 C6 H62 109.470 3.000
CXL C1 C6 C5 111.000 3.000
CXL H61 C6 H62 107.900 3.000
CXL H61 C6 C5 109.470 3.000
CXL H62 C6 C5 109.470 3.000
CXL C6 C5 H51 109.470 3.000
CXL C6 C5 H52 109.470 3.000
CXL C6 C5 C4 111.000 3.000
CXL H51 C5 H52 107.900 3.000
CXL H51 C5 C4 109.470 3.000
CXL H52 C5 C4 109.470 3.000
CXL C5 C4 H41 109.470 3.000
CXL C5 C4 H42 109.470 3.000
CXL C5 C4 C3 111.000 3.000
CXL H41 C4 H42 107.900 3.000
CXL H41 C4 C3 109.470 3.000
CXL H42 C4 C3 109.470 3.000
CXL C4 C3 H31 109.470 3.000
CXL C4 C3 H32 109.470 3.000
CXL C4 C3 C2 111.000 3.000
CXL H31 C3 H32 107.900 3.000
CXL H31 C3 C2 109.470 3.000
CXL H32 C3 C2 109.470 3.000
CXL C3 C2 H22 109.470 3.000
CXL C3 C2 H21 109.470 3.000
CXL C3 C2 C1 111.000 3.000
CXL H22 C2 H21 107.900 3.000
CXL H22 C2 C1 109.470 3.000
CXL 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
CXL var_1 HO O C1 C6 -59.972 20.000 1
CXL var_2 O C1 C2 C3 180.000 20.000 3
CXL var_3 O C1 C6 C5 180.000 20.000 3
CXL var_4 C1 C6 C5 C4 60.000 20.000 3
CXL var_5 C6 C5 C4 C3 -60.000 20.000 3
CXL var_6 C5 C4 C3 C2 60.000 20.000 3
CXL var_7 C4 C3 C2 C1 -60.000 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
CXL chir_01 C1 C2 C6 O negativ
# ------------------------------------------------------
|
