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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
AFI AFI '2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFI
#
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
AFI CL CL CL 0.000 0.000 0.000 0.000
AFI C20 C CR6 0.000 -1.609 -0.310 0.574
AFI C19 C CR16 0.000 -1.816 -1.214 1.598
AFI H19 H H 0.000 -0.974 -1.729 2.044
AFI C18 C CR16 0.000 -3.097 -1.461 2.053
AFI H18 H H 0.000 -3.259 -2.170 2.855
AFI C21 C CR16 0.000 -2.685 0.349 0.004
AFI H21 H H 0.000 -2.523 1.061 -0.796
AFI C22 C CR16 0.000 -3.966 0.097 0.458
AFI H22 H H 0.000 -4.809 0.607 0.009
AFI C17 C CR6 0.000 -4.172 -0.803 1.485
AFI C13 C CH1 0.000 -5.568 -1.072 1.983
AFI H13 H H 0.000 -5.530 -1.812 2.794
AFI C12 C CH2 0.000 -6.181 0.227 2.508
AFI H122 H H 0.000 -6.276 0.941 1.688
AFI H121 H H 0.000 -5.535 0.646 3.282
AFI C14 C CH2 0.000 -6.420 -1.620 0.836
AFI H141 H H 0.000 -5.943 -2.513 0.425
AFI H142 H H 0.000 -6.507 -0.863 0.055
AFI C15 C CH2 0.000 -7.810 -1.977 1.358
AFI H151 H H 0.000 -7.737 -2.803 2.070
AFI H152 H H 0.000 -8.453 -2.272 0.526
AFI C16 C C 0.000 -8.397 -0.765 2.047
AFI C11 C CH2 0.000 -7.563 -0.064 3.097
AFI H112 H H 0.000 -7.458 -0.704 3.976
AFI H111 H H 0.000 -8.042 0.874 3.386
AFI C2 C CR6 0.000 -9.633 -0.317 1.728
AFI C3 C CR6 0.000 -10.284 0.778 2.481
AFI O6 O OH1 0.000 -9.915 1.045 3.761
AFI H6 H H 0.000 -10.491 1.730 4.125
AFI C4 C CR6 0.000 -11.251 1.513 1.878
AFI O2 O OH1 0.000 -11.849 2.522 2.568
AFI H2 H H 0.000 -12.666 2.197 2.971
AFI C10 C CR66 0.000 -11.669 1.237 0.504
AFI C5 C CR16 0.000 -12.466 2.152 -0.195
AFI H5 H H 0.000 -12.781 3.073 0.281
AFI C9 C CR66 0.000 -11.260 0.051 -0.144
AFI C1 C CR6 0.000 -10.412 -0.899 0.601
AFI O1 O O 0.000 -10.354 -2.081 0.312
AFI C8 C CR16 0.000 -11.661 -0.208 -1.454
AFI H8 H H 0.000 -11.352 -1.121 -1.948
AFI C7 C CR16 0.000 -12.451 0.705 -2.116
AFI H7 H H 0.000 -12.765 0.507 -3.134
AFI C6 C CR16 0.000 -12.849 1.879 -1.488
AFI HA H H 0.000 -13.468 2.588 -2.023
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
AFI CL n/a C20 START
AFI C20 CL C21 .
AFI C19 C20 C18 .
AFI H19 C19 . .
AFI C18 C19 H18 .
AFI H18 C18 . .
AFI C21 C20 C22 .
AFI H21 C21 . .
AFI C22 C21 C17 .
AFI H22 C22 . .
AFI C17 C22 C13 .
AFI C13 C17 C14 .
AFI H13 C13 . .
AFI C12 C13 H121 .
AFI H122 C12 . .
AFI H121 C12 . .
AFI C14 C13 C15 .
AFI H141 C14 . .
AFI H142 C14 . .
AFI C15 C14 C16 .
AFI H151 C15 . .
AFI H152 C15 . .
AFI C16 C15 C2 .
AFI C11 C16 H111 .
AFI H112 C11 . .
AFI H111 C11 . .
AFI C2 C16 C3 .
AFI C3 C2 C4 .
AFI O6 C3 H6 .
AFI H6 O6 . .
AFI C4 C3 C10 .
AFI O2 C4 H2 .
AFI H2 O2 . .
AFI C10 C4 C9 .
AFI C5 C10 H5 .
AFI H5 C5 . .
AFI C9 C10 C8 .
AFI C1 C9 O1 .
AFI O1 C1 . .
AFI C8 C9 C7 .
AFI H8 C8 . .
AFI C7 C8 C6 .
AFI H7 C7 . .
AFI C6 C7 HA .
AFI HA C6 . END
AFI C1 C2 . ADD
AFI C5 C6 . ADD
AFI C11 C12 . ADD
AFI C17 C18 . 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
AFI O1 C1 double 1.250 0.020
AFI O2 C4 single 1.362 0.020
AFI H2 O2 single 0.967 0.020
AFI C1 C2 single 1.487 0.020
AFI C1 C9 single 1.490 0.020
AFI C3 C2 single 1.487 0.020
AFI C2 C16 double 1.500 0.020
AFI C4 C3 double 1.487 0.020
AFI O6 C3 single 1.362 0.020
AFI C10 C4 single 1.490 0.020
AFI C5 C6 double 1.390 0.020
AFI C5 C10 single 1.390 0.020
AFI H5 C5 single 1.083 0.020
AFI C6 C7 single 1.390 0.020
AFI HA C6 single 1.083 0.020
AFI C7 C8 double 1.390 0.020
AFI H7 C7 single 1.083 0.020
AFI C8 C9 single 1.390 0.020
AFI H8 C8 single 1.083 0.020
AFI C9 C10 double 1.490 0.020
AFI H6 O6 single 0.967 0.020
AFI C11 C12 single 1.524 0.020
AFI C11 C16 single 1.510 0.020
AFI H111 C11 single 1.092 0.020
AFI H112 C11 single 1.092 0.020
AFI C12 C13 single 1.524 0.020
AFI H121 C12 single 1.092 0.020
AFI H122 C12 single 1.092 0.020
AFI C14 C13 single 1.524 0.020
AFI C13 C17 single 1.480 0.020
AFI H13 C13 single 1.099 0.020
AFI C15 C14 single 1.524 0.020
AFI H141 C14 single 1.092 0.020
AFI H142 C14 single 1.092 0.020
AFI C16 C15 single 1.510 0.020
AFI H151 C15 single 1.092 0.020
AFI H152 C15 single 1.092 0.020
AFI C20 CL single 1.795 0.020
AFI C17 C18 double 1.390 0.020
AFI C17 C22 single 1.390 0.020
AFI C18 C19 single 1.390 0.020
AFI H18 C18 single 1.083 0.020
AFI C19 C20 double 1.390 0.020
AFI H19 C19 single 1.083 0.020
AFI C21 C20 single 1.390 0.020
AFI C22 C21 double 1.390 0.020
AFI H21 C21 single 1.083 0.020
AFI H22 C22 single 1.083 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
AFI CL C20 C19 120.000 3.000
AFI CL C20 C21 120.000 3.000
AFI C19 C20 C21 120.000 3.000
AFI C20 C19 H19 120.000 3.000
AFI C20 C19 C18 120.000 3.000
AFI H19 C19 C18 120.000 3.000
AFI C19 C18 H18 120.000 3.000
AFI C19 C18 C17 120.000 3.000
AFI H18 C18 C17 120.000 3.000
AFI C20 C21 H21 120.000 3.000
AFI C20 C21 C22 120.000 3.000
AFI H21 C21 C22 120.000 3.000
AFI C21 C22 H22 120.000 3.000
AFI C21 C22 C17 120.000 3.000
AFI H22 C22 C17 120.000 3.000
AFI C22 C17 C13 120.000 3.000
AFI C22 C17 C18 120.000 3.000
AFI C13 C17 C18 120.000 3.000
AFI C17 C13 H13 109.470 3.000
AFI C17 C13 C12 109.470 3.000
AFI C17 C13 C14 109.470 3.000
AFI H13 C13 C12 108.340 3.000
AFI H13 C13 C14 108.340 3.000
AFI C12 C13 C14 109.470 3.000
AFI C13 C12 H122 109.470 3.000
AFI C13 C12 H121 109.470 3.000
AFI C13 C12 C11 111.000 3.000
AFI H122 C12 H121 107.900 3.000
AFI H122 C12 C11 109.470 3.000
AFI H121 C12 C11 109.470 3.000
AFI C13 C14 H141 109.470 3.000
AFI C13 C14 H142 109.470 3.000
AFI C13 C14 C15 111.000 3.000
AFI H141 C14 H142 107.900 3.000
AFI H141 C14 C15 109.470 3.000
AFI H142 C14 C15 109.470 3.000
AFI C14 C15 H151 109.470 3.000
AFI C14 C15 H152 109.470 3.000
AFI C14 C15 C16 109.470 3.000
AFI H151 C15 H152 107.900 3.000
AFI H151 C15 C16 109.470 3.000
AFI H152 C15 C16 109.470 3.000
AFI C15 C16 C11 120.000 3.000
AFI C15 C16 C2 120.000 3.000
AFI C11 C16 C2 120.000 3.000
AFI C16 C11 H112 109.470 3.000
AFI C16 C11 H111 109.470 3.000
AFI C16 C11 C12 109.470 3.000
AFI H112 C11 H111 107.900 3.000
AFI H112 C11 C12 109.470 3.000
AFI H111 C11 C12 109.470 3.000
AFI C16 C2 C3 120.000 3.000
AFI C16 C2 C1 120.000 3.000
AFI C3 C2 C1 120.000 3.000
AFI C2 C3 O6 120.000 3.000
AFI C2 C3 C4 120.000 3.000
AFI O6 C3 C4 120.000 3.000
AFI C3 O6 H6 109.470 3.000
AFI C3 C4 O2 120.000 3.000
AFI C3 C4 C10 120.000 3.000
AFI O2 C4 C10 120.000 3.000
AFI C4 O2 H2 109.470 3.000
AFI C4 C10 C5 120.000 3.000
AFI C4 C10 C9 120.000 3.000
AFI C5 C10 C9 120.000 3.000
AFI C10 C5 H5 120.000 3.000
AFI C10 C5 C6 120.000 3.000
AFI H5 C5 C6 120.000 3.000
AFI C10 C9 C1 120.000 3.000
AFI C10 C9 C8 120.000 3.000
AFI C1 C9 C8 120.000 3.000
AFI C9 C1 O1 120.000 3.000
AFI C9 C1 C2 120.000 3.000
AFI O1 C1 C2 120.000 3.000
AFI C9 C8 H8 120.000 3.000
AFI C9 C8 C7 120.000 3.000
AFI H8 C8 C7 120.000 3.000
AFI C8 C7 H7 120.000 3.000
AFI C8 C7 C6 120.000 3.000
AFI H7 C7 C6 120.000 3.000
AFI C7 C6 HA 120.000 3.000
AFI C7 C6 C5 120.000 3.000
AFI HA C6 C5 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
AFI CONST_1 CL C20 C19 C18 180.000 0.000 0
AFI CONST_2 C20 C19 C18 C17 0.000 0.000 0
AFI CONST_3 CL C20 C21 C22 180.000 0.000 0
AFI CONST_4 C20 C21 C22 C17 0.000 0.000 0
AFI CONST_5 C21 C22 C17 C13 180.000 0.000 0
AFI CONST_6 C22 C17 C18 C19 0.000 0.000 0
AFI var_1 C22 C17 C13 C14 60.164 20.000 1
AFI var_2 C17 C13 C12 C11 180.000 20.000 3
AFI var_3 C17 C13 C14 C15 180.000 20.000 3
AFI var_4 C13 C14 C15 C16 60.000 20.000 3
AFI var_5 C14 C15 C16 C2 120.000 20.000 3
AFI var_6 C15 C16 C11 C12 60.000 20.000 3
AFI var_7 C16 C11 C12 C13 -60.000 20.000 3
AFI CONST_7 C15 C16 C2 C3 173.627 0.000 0
AFI CONST_8 C16 C2 C3 C4 150.000 0.000 0
AFI var_8 C2 C3 O6 H6 -174.874 20.000 1
AFI CONST_9 C2 C3 C4 C10 0.000 0.000 0
AFI var_9 C3 C4 O2 H2 -95.001 20.000 1
AFI CONST_10 C3 C4 C10 C9 0.000 0.000 0
AFI CONST_11 C4 C10 C5 C6 180.000 0.000 0
AFI CONST_12 C10 C5 C6 C7 0.000 0.000 0
AFI CONST_13 C4 C10 C9 C8 180.000 0.000 0
AFI CONST_14 C10 C9 C1 O1 150.000 0.000 0
AFI CONST_15 C9 C1 C2 C16 -150.000 0.000 0
AFI CONST_16 C10 C9 C8 C7 0.000 0.000 0
AFI CONST_17 C9 C8 C7 C6 0.000 0.000 0
AFI CONST_18 C8 C7 C6 C5 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
AFI chir_01 C13 C12 C14 C17 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
AFI plan-1 C1 0.020
AFI plan-1 O1 0.020
AFI plan-1 C2 0.020
AFI plan-1 C9 0.020
AFI plan-1 C3 0.020
AFI plan-1 C4 0.020
AFI plan-1 C16 0.020
AFI plan-1 O6 0.020
AFI plan-1 O2 0.020
AFI plan-1 C10 0.020
AFI plan-1 C5 0.020
AFI plan-1 C6 0.020
AFI plan-1 H5 0.020
AFI plan-1 C7 0.020
AFI plan-1 C8 0.020
AFI plan-1 HA 0.020
AFI plan-1 H7 0.020
AFI plan-1 H8 0.020
AFI plan-1 C11 0.020
AFI plan-1 C15 0.020
AFI plan-2 C17 0.020
AFI plan-2 C13 0.020
AFI plan-2 C18 0.020
AFI plan-2 C22 0.020
AFI plan-2 C19 0.020
AFI plan-2 C20 0.020
AFI plan-2 C21 0.020
AFI plan-2 H18 0.020
AFI plan-2 H19 0.020
AFI plan-2 CL 0.020
AFI plan-2 H21 0.020
AFI plan-2 H22 0.020
# ------------------------------------------------------
|
