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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
D72 D72 '"(2R)-6,8-dichloro-7-(2-methylpropox' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D72
#
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
D72 CL24 CL CL 0.000 0.000 0.000 0.000
D72 C2 C CR6 0.000 -1.486 0.882 0.158
D72 C5 C CR6 0.000 -1.502 2.112 0.806
D72 O9 O O2 0.000 -0.350 2.620 1.315
D72 C17 C CH2 0.000 0.431 3.447 0.451
D72 H17 H H 0.000 -0.161 4.312 0.142
D72 H17A H H 0.000 0.726 2.876 -0.432
D72 C18 C CH1 0.000 1.681 3.922 1.194
D72 H18 H H 0.000 1.386 4.419 2.129
D72 C20 C CH3 0.000 2.454 4.908 0.315
D72 H20B H H 0.000 3.320 5.238 0.829
D72 H20A H H 0.000 2.740 4.430 -0.586
D72 H20 H H 0.000 1.838 5.741 0.091
D72 C19 C CH3 0.000 2.572 2.720 1.515
D72 H19B H H 0.000 2.857 2.240 0.614
D72 H19A H H 0.000 3.438 3.048 2.028
D72 H19 H H 0.000 2.039 2.037 2.124
D72 C4 C CR6 0.000 -2.690 2.826 0.937
D72 CL8 CL CL 0.000 -2.689 4.362 1.748
D72 C1 C CR16 0.000 -3.866 2.321 0.425
D72 H1 H H 0.000 -4.788 2.878 0.527
D72 C6 C CR6 0.000 -2.658 0.364 -0.360
D72 O10 O O2 0.000 -2.676 -0.832 -0.998
D72 C13 C CH1 0.000 -3.848 -1.635 -0.851
D72 H13 H H 0.000 -3.813 -2.463 -1.573
D72 C14 C CT 0.000 -3.897 -2.205 0.568
D72 F23 F F 0.000 -2.761 -2.989 0.795
D72 F22 F F 0.000 -5.044 -2.992 0.715
D72 F21 F F 0.000 -3.930 -1.153 1.490
D72 C11 C C 0.000 -5.085 -0.812 -1.100
D72 C7 C C1 0.000 -5.089 0.510 -0.786
D72 H7 H H 0.000 -5.966 1.115 -0.942
D72 C3 C CR6 0.000 -3.859 1.086 -0.226
D72 C12 C C 0.000 -6.238 -1.413 -1.660
D72 O15 O OC -0.500 -6.232 -2.630 -1.950
D72 O16 O OC -0.500 -7.263 -0.726 -1.866
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
D72 CL24 n/a C2 START
D72 C2 CL24 C6 .
D72 C5 C2 C4 .
D72 O9 C5 C17 .
D72 C17 O9 C18 .
D72 H17 C17 . .
D72 H17A C17 . .
D72 C18 C17 C19 .
D72 H18 C18 . .
D72 C20 C18 H20 .
D72 H20B C20 . .
D72 H20A C20 . .
D72 H20 C20 . .
D72 C19 C18 H19 .
D72 H19B C19 . .
D72 H19A C19 . .
D72 H19 C19 . .
D72 C4 C5 C1 .
D72 CL8 C4 . .
D72 C1 C4 H1 .
D72 H1 C1 . .
D72 C6 C2 O10 .
D72 O10 C6 C13 .
D72 C13 O10 C11 .
D72 H13 C13 . .
D72 C14 C13 F21 .
D72 F23 C14 . .
D72 F22 C14 . .
D72 F21 C14 . .
D72 C11 C13 C12 .
D72 C7 C11 C3 .
D72 H7 C7 . .
D72 C3 C7 . .
D72 C12 C11 O16 .
D72 O15 C12 . .
D72 O16 C12 . END
D72 C1 C3 . ADD
D72 C3 C6 . 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
D72 C1 C3 double 1.390 0.020
D72 C1 C4 single 1.390 0.020
D72 H1 C1 single 1.083 0.020
D72 C5 C2 single 1.487 0.020
D72 C6 C2 double 1.487 0.020
D72 C2 CL24 single 1.795 0.020
D72 C3 C6 single 1.487 0.020
D72 C3 C7 single 1.480 0.020
D72 C4 C5 double 1.487 0.020
D72 CL8 C4 single 1.795 0.020
D72 O9 C5 single 1.370 0.020
D72 O10 C6 single 1.370 0.020
D72 C7 C11 double 1.340 0.020
D72 H7 C7 single 1.077 0.020
D72 C17 O9 single 1.426 0.020
D72 C13 O10 single 1.426 0.020
D72 C12 C11 single 1.460 0.020
D72 C11 C13 single 1.500 0.020
D72 O15 C12 deloc 1.250 0.020
D72 O16 C12 deloc 1.250 0.020
D72 C14 C13 single 1.524 0.020
D72 H13 C13 single 1.099 0.020
D72 F21 C14 single 1.320 0.020
D72 F22 C14 single 1.320 0.020
D72 F23 C14 single 1.320 0.020
D72 C18 C17 single 1.524 0.020
D72 H17 C17 single 1.092 0.020
D72 H17A C17 single 1.092 0.020
D72 C19 C18 single 1.524 0.020
D72 C20 C18 single 1.524 0.020
D72 H18 C18 single 1.099 0.020
D72 H19 C19 single 1.059 0.020
D72 H19A C19 single 1.059 0.020
D72 H19B C19 single 1.059 0.020
D72 H20 C20 single 1.059 0.020
D72 H20A C20 single 1.059 0.020
D72 H20B C20 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
D72 CL24 C2 C5 120.000 3.000
D72 CL24 C2 C6 120.000 3.000
D72 C5 C2 C6 120.000 3.000
D72 C2 C5 O9 120.000 3.000
D72 C2 C5 C4 120.000 3.000
D72 O9 C5 C4 120.000 3.000
D72 C5 O9 C17 120.000 3.000
D72 O9 C17 H17 109.470 3.000
D72 O9 C17 H17A 109.470 3.000
D72 O9 C17 C18 109.470 3.000
D72 H17 C17 H17A 107.900 3.000
D72 H17 C17 C18 109.470 3.000
D72 H17A C17 C18 109.470 3.000
D72 C17 C18 H18 108.340 3.000
D72 C17 C18 C20 111.000 3.000
D72 C17 C18 C19 111.000 3.000
D72 H18 C18 C20 108.340 3.000
D72 H18 C18 C19 108.340 3.000
D72 C20 C18 C19 111.000 3.000
D72 C18 C20 H20B 109.470 3.000
D72 C18 C20 H20A 109.470 3.000
D72 C18 C20 H20 109.470 3.000
D72 H20B C20 H20A 109.470 3.000
D72 H20B C20 H20 109.470 3.000
D72 H20A C20 H20 109.470 3.000
D72 C18 C19 H19B 109.470 3.000
D72 C18 C19 H19A 109.470 3.000
D72 C18 C19 H19 109.470 3.000
D72 H19B C19 H19A 109.470 3.000
D72 H19B C19 H19 109.470 3.000
D72 H19A C19 H19 109.470 3.000
D72 C5 C4 CL8 120.000 3.000
D72 C5 C4 C1 120.000 3.000
D72 CL8 C4 C1 120.000 3.000
D72 C4 C1 H1 120.000 3.000
D72 C4 C1 C3 120.000 3.000
D72 H1 C1 C3 120.000 3.000
D72 C2 C6 O10 120.000 3.000
D72 C2 C6 C3 120.000 3.000
D72 O10 C6 C3 120.000 3.000
D72 C6 O10 C13 120.000 3.000
D72 O10 C13 H13 109.470 3.000
D72 O10 C13 C14 109.470 3.000
D72 O10 C13 C11 109.470 3.000
D72 H13 C13 C14 108.340 3.000
D72 H13 C13 C11 108.810 3.000
D72 C14 C13 C11 109.470 3.000
D72 C13 C14 F23 109.470 3.000
D72 C13 C14 F22 109.470 3.000
D72 C13 C14 F21 109.470 3.000
D72 F23 C14 F22 109.470 3.000
D72 F23 C14 F21 109.470 3.000
D72 F22 C14 F21 109.470 3.000
D72 C13 C11 C7 120.000 3.000
D72 C13 C11 C12 120.000 3.000
D72 C7 C11 C12 120.000 3.000
D72 C11 C7 H7 120.000 3.000
D72 C11 C7 C3 120.000 3.000
D72 H7 C7 C3 120.000 3.000
D72 C7 C3 C1 120.000 3.000
D72 C7 C3 C6 120.000 3.000
D72 C1 C3 C6 120.000 3.000
D72 C11 C12 O15 120.000 3.000
D72 C11 C12 O16 120.000 3.000
D72 O15 C12 O16 123.000 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
D72 CONST_1 CL24 C2 C5 C4 180.000 0.000 0
D72 var_1 C2 C5 O9 C17 89.946 20.000 1
D72 var_2 C5 O9 C17 C18 -179.980 20.000 1
D72 var_3 O9 C17 C18 C19 65.082 20.000 3
D72 var_4 C17 C18 C20 H20 59.967 20.000 3
D72 var_5 C17 C18 C19 H19 -60.075 20.000 3
D72 CONST_2 C2 C5 C4 C1 0.000 0.000 0
D72 CONST_3 C5 C4 C1 C3 0.000 0.000 0
D72 CONST_4 C4 C1 C3 C7 180.000 0.000 0
D72 CONST_5 CL24 C2 C6 O10 0.000 0.000 0
D72 var_6 C2 C6 O10 C13 150.000 20.000 1
D72 var_7 C6 O10 C13 C11 60.000 20.000 1
D72 var_8 O10 C13 C14 F21 60.026 20.000 1
D72 var_9 O10 C13 C11 C12 150.000 20.000 3
D72 var_10 C13 C11 C7 C3 0.000 20.000 1
D72 var_11 C11 C7 C3 C1 -150.000 20.000 1
D72 CONST_6 C7 C3 C6 C2 180.000 0.000 0
D72 var_12 C13 C11 C12 O16 -179.960 20.000 1
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
D72 chir_01 C13 O10 C11 C14 positiv
D72 chir_02 C14 C13 F21 F22 negativ
D72 chir_03 C18 C17 C19 C20 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
D72 plan-1 C1 0.020
D72 plan-1 C3 0.020
D72 plan-1 C4 0.020
D72 plan-1 H1 0.020
D72 plan-1 C2 0.020
D72 plan-1 C5 0.020
D72 plan-1 C6 0.020
D72 plan-1 CL24 0.020
D72 plan-1 C7 0.020
D72 plan-1 CL8 0.020
D72 plan-1 O9 0.020
D72 plan-1 O10 0.020
D72 plan-1 H7 0.020
D72 plan-2 C7 0.020
D72 plan-2 C3 0.020
D72 plan-2 C11 0.020
D72 plan-2 H7 0.020
D72 plan-3 C11 0.020
D72 plan-3 C7 0.020
D72 plan-3 C12 0.020
D72 plan-3 C13 0.020
D72 plan-3 H7 0.020
D72 plan-4 C12 0.020
D72 plan-4 C11 0.020
D72 plan-4 O15 0.020
D72 plan-4 O16 0.020
# ------------------------------------------------------
|
