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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
064 064 '"3-[(E)-2-(2-chloro-4-{[3-(2,6-dichl' non-polymer 57 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_064
#
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
064 O36 O OC -0.500 0.000 0.000 0.000
064 C34 C C 0.000 -1.196 0.174 -0.322
064 O35 O OC -0.500 -1.483 0.917 -1.286
064 C31 C CR6 0.000 -2.271 -0.499 0.436
064 C29 C CR16 0.000 -3.604 -0.307 0.079
064 H29 H H 0.000 -3.856 0.335 -0.756
064 C33 C CR16 0.000 -1.953 -1.331 1.514
064 H33 H H 0.000 -0.917 -1.484 1.790
064 C32 C CR16 0.000 -2.955 -1.957 2.227
064 H32 H H 0.000 -2.702 -2.597 3.063
064 C30 C CR16 0.000 -4.278 -1.772 1.880
064 H30 H H 0.000 -5.059 -2.266 2.444
064 C28 C CR6 0.000 -4.612 -0.946 0.801
064 C27 C C1 0.000 -6.025 -0.749 0.430
064 H27 H H 0.000 -6.280 -0.111 -0.399
064 C26 C C1 0.000 -6.994 -1.366 1.125
064 H26 H H 0.000 -6.739 -2.004 1.954
064 C24 C CR6 0.000 -8.406 -1.169 0.756
064 C22 C CR6 0.000 -9.416 -1.823 1.469
064 CL25 CL CL 0.000 -9.010 -2.863 2.797
064 C20 C CR16 0.000 -10.737 -1.638 1.114
064 H20 H H 0.000 -11.520 -2.144 1.665
064 C23 C CR16 0.000 -8.740 -0.341 -0.319
064 H23 H H 0.000 -7.961 0.158 -0.882
064 C21 C CR16 0.000 -10.063 -0.159 -0.662
064 H21 H H 0.000 -10.322 0.489 -1.490
064 C18 C CR6 0.000 -11.063 -0.805 0.052
064 O11 O O2 0.000 -12.364 -0.627 -0.293
064 C6 C CH2 0.000 -12.630 0.243 -1.395
064 H6 H H 0.000 -12.138 -0.143 -2.290
064 H6A H H 0.000 -12.245 1.241 -1.172
064 C2 C CR5 0.000 -14.117 0.317 -1.630
064 C5 C CR5 0.000 -14.892 -0.533 -2.340
064 C10 C CH1 0.000 -14.435 -1.770 -3.069
064 H10 H H 0.000 -13.350 -1.891 -2.942
064 C17 C CH3 0.000 -14.763 -1.634 -4.557
064 H17B H H 0.000 -14.442 -2.502 -5.072
064 H17A H H 0.000 -15.808 -1.517 -4.681
064 H17 H H 0.000 -14.265 -0.786 -4.953
064 C16 C CH3 0.000 -15.155 -2.994 -2.499
064 H16B H H 0.000 -14.835 -3.865 -3.011
064 H16A H H 0.000 -14.929 -3.089 -1.468
064 H16 H H 0.000 -16.201 -2.879 -2.621
064 O9 O O2 0.000 -16.145 -0.062 -2.268
064 N4 N NRD5 0.000 -16.209 0.950 -1.611
064 C1 C CR5 0.000 -15.032 1.299 -1.155
064 C3 C CR6 0.000 -14.713 2.483 -0.319
064 C8 C CR6 0.000 -13.798 3.433 -0.769
064 CL15 CL CL 0.000 -13.024 3.234 -2.310
064 C14 C CR16 0.000 -13.506 4.533 0.015
064 H14 H H 0.000 -12.795 5.271 -0.333
064 C19 C CR16 0.000 -14.120 4.693 1.244
064 H19 H H 0.000 -13.888 5.556 1.855
064 C12 C CR16 0.000 -15.030 3.754 1.695
064 H12 H H 0.000 -15.509 3.885 2.658
064 C7 C CR6 0.000 -15.330 2.650 0.921
064 CL13 CL CL 0.000 -16.478 1.477 1.487
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
064 O36 n/a C34 START
064 C34 O36 C31 .
064 O35 C34 . .
064 C31 C34 C33 .
064 C29 C31 H29 .
064 H29 C29 . .
064 C33 C31 C32 .
064 H33 C33 . .
064 C32 C33 C30 .
064 H32 C32 . .
064 C30 C32 C28 .
064 H30 C30 . .
064 C28 C30 C27 .
064 C27 C28 C26 .
064 H27 C27 . .
064 C26 C27 C24 .
064 H26 C26 . .
064 C24 C26 C23 .
064 C22 C24 C20 .
064 CL25 C22 . .
064 C20 C22 H20 .
064 H20 C20 . .
064 C23 C24 C21 .
064 H23 C23 . .
064 C21 C23 C18 .
064 H21 C21 . .
064 C18 C21 O11 .
064 O11 C18 C6 .
064 C6 O11 C2 .
064 H6 C6 . .
064 H6A C6 . .
064 C2 C6 C1 .
064 C5 C2 O9 .
064 C10 C5 C16 .
064 H10 C10 . .
064 C17 C10 H17 .
064 H17B C17 . .
064 H17A C17 . .
064 H17 C17 . .
064 C16 C10 H16 .
064 H16B C16 . .
064 H16A C16 . .
064 H16 C16 . .
064 O9 C5 N4 .
064 N4 O9 . .
064 C1 C2 C3 .
064 C3 C1 C8 .
064 C8 C3 C14 .
064 CL15 C8 . .
064 C14 C8 C19 .
064 H14 C14 . .
064 C19 C14 C12 .
064 H19 C19 . .
064 C12 C19 C7 .
064 H12 C12 . .
064 C7 C12 CL13 .
064 CL13 C7 . END
064 C1 N4 . ADD
064 C7 C3 . ADD
064 C18 C20 . ADD
064 C28 C29 . 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
064 C3 C1 single 1.490 0.020
064 C1 C2 single 1.490 0.020
064 C1 N4 double 1.350 0.020
064 N4 O9 single 1.337 0.020
064 C5 C2 double 1.490 0.020
064 O9 C5 single 1.370 0.020
064 C10 C5 single 1.480 0.020
064 C6 O11 single 1.426 0.020
064 C2 C6 single 1.510 0.020
064 H6 C6 single 1.092 0.020
064 H6A C6 single 1.092 0.020
064 C7 C12 double 1.390 0.020
064 CL13 C7 single 1.795 0.020
064 C7 C3 single 1.487 0.020
064 C14 C8 single 1.390 0.020
064 C8 C3 double 1.487 0.020
064 CL15 C8 single 1.795 0.020
064 C17 C10 single 1.524 0.020
064 C16 C10 single 1.524 0.020
064 H10 C10 single 1.099 0.020
064 H16 C16 single 1.059 0.020
064 H16A C16 single 1.059 0.020
064 H16B C16 single 1.059 0.020
064 H17 C17 single 1.059 0.020
064 H17A C17 single 1.059 0.020
064 H17B C17 single 1.059 0.020
064 C18 C21 double 1.390 0.020
064 C18 C20 single 1.390 0.020
064 O11 C18 single 1.370 0.020
064 C12 C19 single 1.390 0.020
064 C19 C14 double 1.390 0.020
064 H19 C19 single 1.083 0.020
064 C20 C22 double 1.390 0.020
064 H20 C20 single 1.083 0.020
064 C21 C23 single 1.390 0.020
064 H21 C21 single 1.083 0.020
064 C22 C24 single 1.487 0.020
064 CL25 C22 single 1.795 0.020
064 C23 C24 double 1.390 0.020
064 H23 C23 single 1.083 0.020
064 C24 C26 single 1.480 0.020
064 C26 C27 double 1.330 0.020
064 H26 C26 single 1.077 0.020
064 C27 C28 single 1.480 0.020
064 H27 C27 single 1.077 0.020
064 C28 C30 double 1.390 0.020
064 C28 C29 single 1.390 0.020
064 C29 C31 double 1.390 0.020
064 H29 C29 single 1.083 0.020
064 C30 C32 single 1.390 0.020
064 H30 C30 single 1.083 0.020
064 C32 C33 double 1.390 0.020
064 H32 C32 single 1.083 0.020
064 H12 C12 single 1.083 0.020
064 H14 C14 single 1.083 0.020
064 C33 C31 single 1.390 0.020
064 C31 C34 single 1.500 0.020
064 H33 C33 single 1.083 0.020
064 O35 C34 deloc 1.250 0.020
064 C34 O36 deloc 1.250 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
064 O36 C34 O35 123.000 3.000
064 O36 C34 C31 120.000 3.000
064 O35 C34 C31 120.000 3.000
064 C34 C31 C29 120.000 3.000
064 C34 C31 C33 120.000 3.000
064 C29 C31 C33 120.000 3.000
064 C31 C29 H29 120.000 3.000
064 C31 C29 C28 120.000 3.000
064 H29 C29 C28 120.000 3.000
064 C31 C33 H33 120.000 3.000
064 C31 C33 C32 120.000 3.000
064 H33 C33 C32 120.000 3.000
064 C33 C32 H32 120.000 3.000
064 C33 C32 C30 120.000 3.000
064 H32 C32 C30 120.000 3.000
064 C32 C30 H30 120.000 3.000
064 C32 C30 C28 120.000 3.000
064 H30 C30 C28 120.000 3.000
064 C30 C28 C27 120.000 3.000
064 C30 C28 C29 120.000 3.000
064 C27 C28 C29 120.000 3.000
064 C28 C27 H27 120.000 3.000
064 C28 C27 C26 120.000 3.000
064 H27 C27 C26 120.000 3.000
064 C27 C26 H26 120.000 3.000
064 C27 C26 C24 120.000 3.000
064 H26 C26 C24 120.000 3.000
064 C26 C24 C22 120.000 3.000
064 C26 C24 C23 120.000 3.000
064 C22 C24 C23 120.000 3.000
064 C24 C22 CL25 120.000 3.000
064 C24 C22 C20 120.000 3.000
064 CL25 C22 C20 120.000 3.000
064 C22 C20 H20 120.000 3.000
064 C22 C20 C18 120.000 3.000
064 H20 C20 C18 120.000 3.000
064 C24 C23 H23 120.000 3.000
064 C24 C23 C21 120.000 3.000
064 H23 C23 C21 120.000 3.000
064 C23 C21 H21 120.000 3.000
064 C23 C21 C18 120.000 3.000
064 H21 C21 C18 120.000 3.000
064 C21 C18 O11 120.000 3.000
064 C21 C18 C20 120.000 3.000
064 O11 C18 C20 120.000 3.000
064 C18 O11 C6 120.000 3.000
064 O11 C6 H6 109.470 3.000
064 O11 C6 H6A 109.470 3.000
064 O11 C6 C2 109.500 3.000
064 H6 C6 H6A 107.900 3.000
064 H6 C6 C2 109.470 3.000
064 H6A C6 C2 109.470 3.000
064 C6 C2 C5 126.000 3.000
064 C6 C2 C1 126.000 3.000
064 C5 C2 C1 108.000 3.000
064 C2 C5 C10 126.000 3.000
064 C2 C5 O9 108.000 3.000
064 C10 C5 O9 108.000 3.000
064 C5 C10 H10 109.470 3.000
064 C5 C10 C17 109.470 3.000
064 C5 C10 C16 109.470 3.000
064 H10 C10 C17 108.340 3.000
064 H10 C10 C16 108.340 3.000
064 C17 C10 C16 111.000 3.000
064 C10 C17 H17B 109.470 3.000
064 C10 C17 H17A 109.470 3.000
064 C10 C17 H17 109.470 3.000
064 H17B C17 H17A 109.470 3.000
064 H17B C17 H17 109.470 3.000
064 H17A C17 H17 109.470 3.000
064 C10 C16 H16B 109.470 3.000
064 C10 C16 H16A 109.470 3.000
064 C10 C16 H16 109.470 3.000
064 H16B C16 H16A 109.470 3.000
064 H16B C16 H16 109.470 3.000
064 H16A C16 H16 109.470 3.000
064 C5 O9 N4 120.000 3.000
064 O9 N4 C1 108.000 3.000
064 C2 C1 C3 126.000 3.000
064 C2 C1 N4 108.000 3.000
064 C3 C1 N4 126.000 3.000
064 C1 C3 C8 120.000 3.000
064 C1 C3 C7 120.000 3.000
064 C8 C3 C7 120.000 3.000
064 C3 C8 CL15 120.000 3.000
064 C3 C8 C14 120.000 3.000
064 CL15 C8 C14 120.000 3.000
064 C8 C14 H14 120.000 3.000
064 C8 C14 C19 120.000 3.000
064 H14 C14 C19 120.000 3.000
064 C14 C19 H19 120.000 3.000
064 C14 C19 C12 120.000 3.000
064 H19 C19 C12 120.000 3.000
064 C19 C12 H12 120.000 3.000
064 C19 C12 C7 120.000 3.000
064 H12 C12 C7 120.000 3.000
064 C12 C7 CL13 120.000 3.000
064 C12 C7 C3 120.000 3.000
064 CL13 C7 C3 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
064 var_1 O36 C34 C31 C33 0.012 20.000 1
064 CONST_1 C34 C31 C29 C28 180.000 0.000 0
064 CONST_2 C34 C31 C33 C32 180.000 0.000 0
064 CONST_3 C31 C33 C32 C30 0.000 0.000 0
064 CONST_4 C33 C32 C30 C28 0.000 0.000 0
064 CONST_5 C32 C30 C28 C27 180.000 0.000 0
064 CONST_6 C30 C28 C29 C31 0.000 0.000 0
064 var_2 C30 C28 C27 C26 -0.190 20.000 1
064 CONST_7 C28 C27 C26 C24 179.971 0.000 0
064 var_3 C27 C26 C24 C23 -0.011 20.000 1
064 CONST_8 C26 C24 C22 C20 180.000 0.000 0
064 CONST_9 C24 C22 C20 C18 0.000 0.000 0
064 CONST_10 C26 C24 C23 C21 180.000 0.000 0
064 CONST_11 C24 C23 C21 C18 0.000 0.000 0
064 CONST_12 C23 C21 C18 O11 180.000 0.000 0
064 CONST_13 C21 C18 C20 C22 0.000 0.000 0
064 var_4 C21 C18 O11 C6 -0.303 20.000 1
064 var_5 C18 O11 C6 C2 179.980 20.000 1
064 var_6 O11 C6 C2 C1 95.957 20.000 2
064 CONST_14 C6 C2 C5 O9 180.000 0.000 0
064 var_7 C2 C5 C10 C16 119.958 20.000 1
064 var_8 C5 C10 C17 H17 60.014 20.000 3
064 var_9 C5 C10 C16 H16 59.981 20.000 3
064 CONST_15 C2 C5 O9 N4 0.000 0.000 0
064 CONST_16 C5 O9 N4 C1 0.000 0.000 0
064 CONST_17 C6 C2 C1 C3 0.000 0.000 0
064 CONST_18 C2 C1 N4 O9 0.000 0.000 0
064 var_10 C2 C1 C3 C8 58.465 20.000 1
064 CONST_19 C1 C3 C8 C14 180.000 0.000 0
064 CONST_20 C3 C8 C14 C19 0.000 0.000 0
064 CONST_21 C8 C14 C19 C12 0.000 0.000 0
064 CONST_22 C14 C19 C12 C7 0.000 0.000 0
064 CONST_23 C19 C12 C7 CL13 180.000 0.000 0
064 CONST_24 C12 C7 C3 C1 180.000 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
064 chir_01 C10 C5 C16 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
064 plan-1 C1 0.020
064 plan-1 N4 0.020
064 plan-1 C2 0.020
064 plan-1 C3 0.020
064 plan-1 C5 0.020
064 plan-1 O9 0.020
064 plan-1 C10 0.020
064 plan-1 C6 0.020
064 plan-2 C7 0.020
064 plan-2 C3 0.020
064 plan-2 C12 0.020
064 plan-2 CL13 0.020
064 plan-2 C8 0.020
064 plan-2 C19 0.020
064 plan-2 C14 0.020
064 plan-2 CL15 0.020
064 plan-2 H19 0.020
064 plan-2 C1 0.020
064 plan-2 H12 0.020
064 plan-2 H14 0.020
064 plan-3 C18 0.020
064 plan-3 C20 0.020
064 plan-3 C21 0.020
064 plan-3 O11 0.020
064 plan-3 C22 0.020
064 plan-3 C23 0.020
064 plan-3 C24 0.020
064 plan-3 H20 0.020
064 plan-3 H21 0.020
064 plan-3 CL25 0.020
064 plan-3 H23 0.020
064 plan-3 C26 0.020
064 plan-3 H26 0.020
064 plan-4 C26 0.020
064 plan-4 C24 0.020
064 plan-4 C27 0.020
064 plan-4 H26 0.020
064 plan-4 C28 0.020
064 plan-4 H27 0.020
064 plan-5 C28 0.020
064 plan-5 C27 0.020
064 plan-5 C29 0.020
064 plan-5 C30 0.020
064 plan-5 C32 0.020
064 plan-5 C31 0.020
064 plan-5 C33 0.020
064 plan-5 H29 0.020
064 plan-5 H30 0.020
064 plan-5 H32 0.020
064 plan-5 C34 0.020
064 plan-5 H33 0.020
064 plan-5 H27 0.020
064 plan-6 C34 0.020
064 plan-6 C31 0.020
064 plan-6 O35 0.020
064 plan-6 O36 0.020
# ------------------------------------------------------
|
