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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
HUX HUX '3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAH' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HUX
#
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
HUX CL1 CL CL 0.000 0.000 0.000 0.000
HUX C1 C CR6 0.000 -1.613 -0.323 -0.555
HUX C17 C CR16 0.000 -1.805 -0.879 -1.817
HUX H17 H H 0.000 -0.948 -1.103 -2.440
HUX C16 C CR16 0.000 -3.060 -1.144 -2.279
HUX H16 H H 0.000 -3.198 -1.577 -3.262
HUX C15 C CR66 0.000 -4.170 -0.853 -1.474
HUX C3 C CR66 0.000 -3.979 -0.288 -0.191
HUX C2 C CR16 0.000 -2.671 -0.029 0.253
HUX HC2 H H 0.000 -2.504 0.402 1.232
HUX C14 C CR6 0.000 -5.488 -1.110 -1.910
HUX N2 N NH2 0.000 -5.726 -1.662 -3.159
HUX HN22 H H 0.000 -6.676 -1.845 -3.470
HUX HN21 H H 0.000 -4.955 -1.890 -3.779
HUX C13 C CR6 0.000 -6.542 -0.795 -1.058
HUX C4 C CR6 0.000 -6.276 -0.248 0.185
HUX N1 N NRD6 0.000 -5.037 -0.014 0.575
HUX C11 C CH1 0.000 -7.938 -1.073 -1.545
HUX H11 H H 0.000 -7.961 -2.046 -2.055
HUX C12 C CH2 0.000 -8.925 -1.087 -0.376
HUX H121 H H 0.000 -8.736 -1.948 0.269
HUX H122 H H 0.000 -9.951 -1.128 -0.745
HUX C6 C CH1 0.000 -8.718 0.206 0.422
HUX HC6 H H 0.000 -9.528 0.316 1.156
HUX C5 C CH2 0.000 -7.379 0.105 1.151
HUX HC52 H H 0.000 -7.452 -0.668 1.920
HUX HC51 H H 0.000 -7.159 1.065 1.622
HUX C9 C CH2 0.000 -8.375 0.026 -2.524
HUX HC91 H H 0.000 -9.317 -0.261 -2.996
HUX HC92 H H 0.000 -7.609 0.154 -3.292
HUX C8 C C 0.000 -8.559 1.316 -1.780
HUX C7 C C1 0.000 -8.712 1.389 -0.497
HUX HC7 H H 0.000 -8.845 2.365 -0.061
HUX C18 C CH2 0.000 -8.570 2.599 -2.571
HUX H181 H H 0.000 -9.207 3.330 -2.068
HUX H182 H H 0.000 -8.961 2.405 -3.572
HUX C10 C CH3 0.000 -7.146 3.148 -2.675
HUX H103 H H 0.000 -6.764 3.337 -1.703
HUX H102 H H 0.000 -6.525 2.440 -3.162
HUX H101 H H 0.000 -7.150 4.050 -3.231
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
HUX CL1 n/a C1 START
HUX C1 CL1 C17 .
HUX C17 C1 C16 .
HUX H17 C17 . .
HUX C16 C17 C15 .
HUX H16 C16 . .
HUX C15 C16 C14 .
HUX C3 C15 C2 .
HUX C2 C3 HC2 .
HUX HC2 C2 . .
HUX C14 C15 C13 .
HUX N2 C14 HN21 .
HUX HN22 N2 . .
HUX HN21 N2 . .
HUX C13 C14 C11 .
HUX C4 C13 N1 .
HUX N1 C4 . .
HUX C11 C13 C9 .
HUX H11 C11 . .
HUX C12 C11 C6 .
HUX H121 C12 . .
HUX H122 C12 . .
HUX C6 C12 C5 .
HUX HC6 C6 . .
HUX C5 C6 HC51 .
HUX HC52 C5 . .
HUX HC51 C5 . .
HUX C9 C11 C8 .
HUX HC91 C9 . .
HUX HC92 C9 . .
HUX C8 C9 C18 .
HUX C7 C8 HC7 .
HUX HC7 C7 . .
HUX C18 C8 C10 .
HUX H181 C18 . .
HUX H182 C18 . .
HUX C10 C18 H101 .
HUX H103 C10 . .
HUX H102 C10 . .
HUX H101 C10 . END
HUX C1 C2 . ADD
HUX N1 C3 . ADD
HUX C4 C5 . ADD
HUX C6 C7 . 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
HUX C1 CL1 single 1.795 0.020
HUX C1 C2 double 1.390 0.020
HUX C17 C1 single 1.390 0.020
HUX N1 C3 double 1.350 0.020
HUX N1 C4 single 1.350 0.020
HUX C2 C3 single 1.390 0.020
HUX C3 C15 single 1.490 0.020
HUX C4 C5 single 1.511 0.020
HUX C4 C13 double 1.487 0.020
HUX N2 C14 single 1.355 0.020
HUX HN21 N2 single 1.010 0.020
HUX HN22 N2 single 1.010 0.020
HUX C14 C15 double 1.490 0.020
HUX C13 C14 single 1.487 0.020
HUX HC2 C2 single 1.083 0.020
HUX C16 C17 double 1.390 0.020
HUX H17 C17 single 1.083 0.020
HUX C15 C16 single 1.390 0.020
HUX C5 C6 single 1.524 0.020
HUX HC51 C5 single 1.092 0.020
HUX HC52 C5 single 1.092 0.020
HUX C11 C13 single 1.480 0.020
HUX C6 C7 single 1.510 0.020
HUX C6 C12 single 1.524 0.020
HUX HC6 C6 single 1.099 0.020
HUX C7 C8 double 1.340 0.020
HUX HC7 C7 single 1.077 0.020
HUX C12 C11 single 1.524 0.020
HUX H121 C12 single 1.092 0.020
HUX H122 C12 single 1.092 0.020
HUX C8 C9 single 1.510 0.020
HUX C18 C8 single 1.510 0.020
HUX C9 C11 single 1.524 0.020
HUX HC91 C9 single 1.092 0.020
HUX HC92 C9 single 1.092 0.020
HUX C10 C18 single 1.513 0.020
HUX H181 C18 single 1.092 0.020
HUX H182 C18 single 1.092 0.020
HUX H11 C11 single 1.099 0.020
HUX H101 C10 single 1.059 0.020
HUX H102 C10 single 1.059 0.020
HUX H103 C10 single 1.059 0.020
HUX H16 C16 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
HUX CL1 C1 C17 120.000 3.000
HUX CL1 C1 C2 120.000 3.000
HUX C17 C1 C2 120.000 3.000
HUX C1 C17 H17 120.000 3.000
HUX C1 C17 C16 120.000 3.000
HUX H17 C17 C16 120.000 3.000
HUX C17 C16 H16 120.000 3.000
HUX C17 C16 C15 120.000 3.000
HUX H16 C16 C15 120.000 3.000
HUX C16 C15 C3 120.000 3.000
HUX C16 C15 C14 120.000 3.000
HUX C3 C15 C14 120.000 3.000
HUX C15 C3 C2 120.000 3.000
HUX C15 C3 N1 120.000 3.000
HUX C2 C3 N1 120.000 3.000
HUX C3 C2 HC2 120.000 3.000
HUX C3 C2 C1 120.000 3.000
HUX HC2 C2 C1 120.000 3.000
HUX C15 C14 N2 120.000 3.000
HUX C15 C14 C13 120.000 3.000
HUX N2 C14 C13 120.000 3.000
HUX C14 N2 HN22 120.000 3.000
HUX C14 N2 HN21 120.000 3.000
HUX HN22 N2 HN21 120.000 3.000
HUX C14 C13 C4 120.000 3.000
HUX C14 C13 C11 120.000 3.000
HUX C4 C13 C11 120.000 3.000
HUX C13 C4 N1 120.000 3.000
HUX C13 C4 C5 120.000 3.000
HUX N1 C4 C5 120.000 3.000
HUX C4 N1 C3 120.000 3.000
HUX C13 C11 H11 109.470 3.000
HUX C13 C11 C12 109.470 3.000
HUX C13 C11 C9 109.470 3.000
HUX H11 C11 C12 108.340 3.000
HUX H11 C11 C9 108.340 3.000
HUX C12 C11 C9 109.470 3.000
HUX C11 C12 H121 109.470 3.000
HUX C11 C12 H122 109.470 3.000
HUX C11 C12 C6 111.000 3.000
HUX H121 C12 H122 107.900 3.000
HUX H121 C12 C6 109.470 3.000
HUX H122 C12 C6 109.470 3.000
HUX C12 C6 HC6 108.340 3.000
HUX C12 C6 C5 109.470 3.000
HUX C12 C6 C7 109.470 3.000
HUX HC6 C6 C5 108.340 3.000
HUX HC6 C6 C7 108.810 3.000
HUX C5 C6 C7 109.470 3.000
HUX C6 C5 HC52 109.470 3.000
HUX C6 C5 HC51 109.470 3.000
HUX C6 C5 C4 109.470 3.000
HUX HC52 C5 HC51 107.900 3.000
HUX HC52 C5 C4 109.470 3.000
HUX HC51 C5 C4 109.470 3.000
HUX C11 C9 HC91 109.470 3.000
HUX C11 C9 HC92 109.470 3.000
HUX C11 C9 C8 109.470 3.000
HUX HC91 C9 HC92 107.900 3.000
HUX HC91 C9 C8 109.470 3.000
HUX HC92 C9 C8 109.470 3.000
HUX C9 C8 C7 120.000 3.000
HUX C9 C8 C18 120.000 3.000
HUX C7 C8 C18 120.000 3.000
HUX C8 C7 HC7 120.000 3.000
HUX C8 C7 C6 120.500 3.000
HUX HC7 C7 C6 120.000 3.000
HUX C8 C18 H181 109.470 3.000
HUX C8 C18 H182 109.470 3.000
HUX C8 C18 C10 109.500 3.000
HUX H181 C18 H182 107.900 3.000
HUX H181 C18 C10 109.470 3.000
HUX H182 C18 C10 109.470 3.000
HUX C18 C10 H103 109.470 3.000
HUX C18 C10 H102 109.470 3.000
HUX C18 C10 H101 109.470 3.000
HUX H103 C10 H102 109.470 3.000
HUX H103 C10 H101 109.470 3.000
HUX H102 C10 H101 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
HUX CONST_1 CL1 C1 C2 C3 180.000 0.000 0
HUX CONST_2 CL1 C1 C17 C16 180.000 0.000 0
HUX CONST_3 C1 C17 C16 C15 0.000 0.000 0
HUX CONST_4 C17 C16 C15 C14 180.000 0.000 0
HUX CONST_5 C16 C15 C3 C2 0.000 0.000 0
HUX CONST_6 C15 C3 C2 C1 0.000 0.000 0
HUX CONST_7 C16 C15 C14 C13 180.000 0.000 0
HUX CONST_8 C15 C14 N2 HN21 -0.013 0.000 0
HUX CONST_9 C15 C14 C13 C11 180.000 0.000 0
HUX CONST_10 C14 C13 C4 N1 0.000 0.000 0
HUX var_1 C13 C4 C5 C6 -30.000 20.000 2
HUX CONST_11 C13 C4 N1 C3 0.000 0.000 0
HUX CONST_12 C4 N1 C3 C15 0.000 0.000 0
HUX var_2 C14 C13 C11 C9 -90.000 20.000 1
HUX var_3 C13 C11 C12 C6 60.000 20.000 3
HUX var_4 C11 C12 C6 C5 -60.000 20.000 3
HUX var_5 C12 C6 C7 C8 -16.306 20.000 1
HUX var_6 C12 C6 C5 C4 60.000 20.000 3
HUX var_7 C13 C11 C9 C8 -68.942 20.000 3
HUX var_8 C11 C9 C8 C18 161.638 20.000 3
HUX CONST_13 C9 C8 C7 C6 0.480 0.000 0
HUX var_9 C9 C8 C18 C10 -90.197 20.000 3
HUX var_10 C8 C18 C10 H101 179.977 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
HUX chir_01 C6 C5 C7 C12 negativ
HUX chir_02 C11 C13 C12 C9 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
HUX plan-1 C1 0.020
HUX plan-1 CL1 0.020
HUX plan-1 C2 0.020
HUX plan-1 C17 0.020
HUX plan-1 C16 0.020
HUX plan-1 C3 0.020
HUX plan-1 HC2 0.020
HUX plan-1 H17 0.020
HUX plan-1 C15 0.020
HUX plan-1 H16 0.020
HUX plan-1 N1 0.020
HUX plan-1 C4 0.020
HUX plan-1 C14 0.020
HUX plan-1 C13 0.020
HUX plan-1 C5 0.020
HUX plan-1 N2 0.020
HUX plan-1 C11 0.020
HUX plan-1 HN22 0.020
HUX plan-1 HN21 0.020
HUX plan-2 N2 0.020
HUX plan-2 C14 0.020
HUX plan-2 HN21 0.020
HUX plan-2 HN22 0.020
HUX plan-3 C7 0.020
HUX plan-3 C6 0.020
HUX plan-3 C8 0.020
HUX plan-3 HC7 0.020
HUX plan-3 C9 0.020
HUX plan-3 C18 0.020
# ------------------------------------------------------
|
