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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
2D7 2D7 'N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-D' non-polymer 40 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2D7
#
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
2D7 CL1 CL CL 0.000 0.000 0.000 0.000
2D7 C1 C CR6 0.000 -1.579 -0.121 0.711
2D7 C6 C CR16 0.000 -2.471 -1.062 0.246
2D7 H6 H H 0.000 -2.188 -1.725 -0.562
2D7 C2 C CR6 0.000 -1.939 0.732 1.750
2D7 O2 O OH1 0.000 -1.054 1.657 2.203
2D7 HA H H 0.000 -1.163 2.478 1.706
2D7 C3 C CR16 0.000 -3.199 0.641 2.324
2D7 HB H H 0.000 -3.473 1.305 3.135
2D7 C4 C CR6 0.000 -4.105 -0.297 1.861
2D7 O4 O OH1 0.000 -5.339 -0.386 2.422
2D7 H4 H H 0.000 -5.949 0.198 1.952
2D7 C5 C CR6 0.000 -3.742 -1.160 0.818
2D7 C7 C CR5 0.000 -4.702 -2.165 0.322
2D7 N2 N NR15 0.000 -4.570 -3.509 0.398
2D7 H2 H H 0.000 -3.768 -4.019 0.820
2D7 N1 N NRD5 0.000 -5.696 -4.097 -0.188
2D7 C9 C CR15 0.000 -6.501 -3.161 -0.607
2D7 H9 H H 0.000 -7.452 -3.317 -1.102
2D7 C8 C CR5 0.000 -5.921 -1.909 -0.306
2D7 C10 C C 0.000 -6.492 -0.587 -0.604
2D7 O5 O O 0.000 -5.887 0.421 -0.291
2D7 N3 N NH1 0.000 -7.685 -0.493 -1.225
2D7 H3 H H 0.000 -8.225 -1.326 -1.410
2D7 C11 C CR6 0.000 -8.171 0.754 -1.610
2D7 C16 C CR16 0.000 -7.287 1.747 -2.021
2D7 H16 H H 0.000 -6.223 1.549 -2.041
2D7 C15 C CR16 0.000 -7.761 2.972 -2.400
2D7 H15 H H 0.000 -7.072 3.744 -2.721
2D7 C12 C CR16 0.000 -9.540 1.003 -1.582
2D7 H12 H H 0.000 -10.225 0.225 -1.266
2D7 C13 C CR16 0.000 -10.023 2.226 -1.953
2D7 H13 H H 0.000 -11.088 2.421 -1.923
2D7 C14 C CR6 0.000 -9.137 3.227 -2.373
2D7 C17 C C 0.000 -9.651 4.541 -2.778
2D7 O6 O O 0.000 -8.882 5.409 -3.136
2D7 C18 C CH3 0.000 -11.133 4.813 -2.749
2D7 H183 H H 0.000 -11.630 4.136 -3.395
2D7 H182 H H 0.000 -11.497 4.690 -1.762
2D7 H181 H H 0.000 -11.317 5.806 -3.071
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
2D7 CL1 n/a C1 START
2D7 C1 CL1 C2 .
2D7 C6 C1 H6 .
2D7 H6 C6 . .
2D7 C2 C1 C3 .
2D7 O2 C2 HA .
2D7 HA O2 . .
2D7 C3 C2 C4 .
2D7 HB C3 . .
2D7 C4 C3 C5 .
2D7 O4 C4 H4 .
2D7 H4 O4 . .
2D7 C5 C4 C7 .
2D7 C7 C5 C8 .
2D7 N2 C7 N1 .
2D7 H2 N2 . .
2D7 N1 N2 C9 .
2D7 C9 N1 H9 .
2D7 H9 C9 . .
2D7 C8 C7 C10 .
2D7 C10 C8 N3 .
2D7 O5 C10 . .
2D7 N3 C10 C11 .
2D7 H3 N3 . .
2D7 C11 N3 C12 .
2D7 C16 C11 C15 .
2D7 H16 C16 . .
2D7 C15 C16 H15 .
2D7 H15 C15 . .
2D7 C12 C11 C13 .
2D7 H12 C12 . .
2D7 C13 C12 C14 .
2D7 H13 C13 . .
2D7 C14 C13 C17 .
2D7 C17 C14 C18 .
2D7 O6 C17 . .
2D7 C18 C17 H181 .
2D7 H183 C18 . .
2D7 H182 C18 . .
2D7 H181 C18 . END
2D7 C14 C15 . ADD
2D7 C8 C9 . ADD
2D7 C5 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
2D7 O6 C17 double 1.220 0.020
2D7 C18 C17 single 1.500 0.020
2D7 C17 C14 single 1.500 0.020
2D7 H181 C18 single 1.059 0.020
2D7 H182 C18 single 1.059 0.020
2D7 H183 C18 single 1.059 0.020
2D7 C14 C15 double 1.390 0.020
2D7 C14 C13 single 1.390 0.020
2D7 C15 C16 single 1.390 0.020
2D7 H15 C15 single 1.083 0.020
2D7 C16 C11 double 1.390 0.020
2D7 H16 C16 single 1.083 0.020
2D7 C13 C12 double 1.390 0.020
2D7 H13 C13 single 1.083 0.020
2D7 C12 C11 single 1.390 0.020
2D7 H12 C12 single 1.083 0.020
2D7 C11 N3 single 1.350 0.020
2D7 N3 C10 single 1.330 0.020
2D7 H3 N3 single 1.010 0.020
2D7 O5 C10 double 1.220 0.020
2D7 C10 C8 single 1.490 0.020
2D7 C8 C9 single 1.387 0.020
2D7 C8 C7 double 1.490 0.020
2D7 C9 N1 double 1.350 0.020
2D7 H9 C9 single 1.083 0.020
2D7 N1 N2 single 1.402 0.020
2D7 N2 C7 single 1.340 0.020
2D7 H2 N2 single 1.040 0.020
2D7 C7 C5 single 1.490 0.020
2D7 C5 C6 double 1.390 0.020
2D7 C5 C4 single 1.487 0.020
2D7 C6 C1 single 1.390 0.020
2D7 H6 C6 single 1.083 0.020
2D7 C1 CL1 single 1.795 0.020
2D7 C2 C1 double 1.487 0.020
2D7 O2 C2 single 1.362 0.020
2D7 C3 C2 single 1.390 0.020
2D7 HA O2 single 0.967 0.020
2D7 C4 C3 double 1.390 0.020
2D7 HB C3 single 1.083 0.020
2D7 O4 C4 single 1.362 0.020
2D7 H4 O4 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
2D7 CL1 C1 C6 120.000 3.000
2D7 CL1 C1 C2 120.000 3.000
2D7 C6 C1 C2 120.000 3.000
2D7 C1 C6 H6 120.000 3.000
2D7 C1 C6 C5 120.000 3.000
2D7 H6 C6 C5 120.000 3.000
2D7 C1 C2 O2 120.000 3.000
2D7 C1 C2 C3 120.000 3.000
2D7 O2 C2 C3 120.000 3.000
2D7 C2 O2 HA 109.470 3.000
2D7 C2 C3 HB 120.000 3.000
2D7 C2 C3 C4 120.000 3.000
2D7 HB C3 C4 120.000 3.000
2D7 C3 C4 O4 120.000 3.000
2D7 C3 C4 C5 120.000 3.000
2D7 O4 C4 C5 120.000 3.000
2D7 C4 O4 H4 109.470 3.000
2D7 C4 C5 C7 120.000 3.000
2D7 C4 C5 C6 120.000 3.000
2D7 C7 C5 C6 120.000 3.000
2D7 C5 C7 N2 108.000 3.000
2D7 C5 C7 C8 126.000 3.000
2D7 N2 C7 C8 108.000 3.000
2D7 C7 N2 H2 126.000 3.000
2D7 C7 N2 N1 108.000 3.000
2D7 H2 N2 N1 108.000 3.000
2D7 N2 N1 C9 108.000 3.000
2D7 N1 C9 H9 126.000 3.000
2D7 N1 C9 C8 108.000 3.000
2D7 H9 C9 C8 126.000 3.000
2D7 C7 C8 C10 117.000 3.000
2D7 C7 C8 C9 108.000 3.000
2D7 C10 C8 C9 126.000 3.000
2D7 C8 C10 O5 120.500 3.000
2D7 C8 C10 N3 120.000 3.000
2D7 O5 C10 N3 123.000 3.000
2D7 C10 N3 H3 120.000 3.000
2D7 C10 N3 C11 120.000 3.000
2D7 H3 N3 C11 120.000 3.000
2D7 N3 C11 C16 120.000 3.000
2D7 N3 C11 C12 120.000 3.000
2D7 C16 C11 C12 120.000 3.000
2D7 C11 C16 H16 120.000 3.000
2D7 C11 C16 C15 120.000 3.000
2D7 H16 C16 C15 120.000 3.000
2D7 C16 C15 H15 120.000 3.000
2D7 C16 C15 C14 120.000 3.000
2D7 H15 C15 C14 120.000 3.000
2D7 C11 C12 H12 120.000 3.000
2D7 C11 C12 C13 120.000 3.000
2D7 H12 C12 C13 120.000 3.000
2D7 C12 C13 H13 120.000 3.000
2D7 C12 C13 C14 120.000 3.000
2D7 H13 C13 C14 120.000 3.000
2D7 C13 C14 C17 120.000 3.000
2D7 C13 C14 C15 120.000 3.000
2D7 C17 C14 C15 120.000 3.000
2D7 C14 C17 O6 120.500 3.000
2D7 C14 C17 C18 120.000 3.000
2D7 O6 C17 C18 123.000 3.000
2D7 C17 C18 H183 109.470 3.000
2D7 C17 C18 H182 109.470 3.000
2D7 C17 C18 H181 109.470 3.000
2D7 H183 C18 H182 109.470 3.000
2D7 H183 C18 H181 109.470 3.000
2D7 H182 C18 H181 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
2D7 CONST_1 CL1 C1 C6 C5 180.000 0.000 0
2D7 CONST_2 CL1 C1 C2 C3 180.000 0.000 0
2D7 var_1 C1 C2 O2 HA 90.049 20.000 1
2D7 CONST_3 C1 C2 C3 C4 0.000 0.000 0
2D7 CONST_4 C2 C3 C4 C5 0.000 0.000 0
2D7 var_2 C3 C4 O4 H4 90.007 20.000 1
2D7 CONST_5 C3 C4 C5 C7 180.000 0.000 0
2D7 CONST_6 C4 C5 C6 C1 0.000 0.000 0
2D7 var_3 C4 C5 C7 C8 64.243 20.000 1
2D7 CONST_7 C5 C7 N2 N1 180.000 0.000 0
2D7 CONST_8 C7 N2 N1 C9 0.000 0.000 0
2D7 CONST_9 N2 N1 C9 C8 0.000 0.000 0
2D7 CONST_10 C5 C7 C8 C10 0.000 0.000 0
2D7 CONST_11 C7 C8 C9 N1 0.000 0.000 0
2D7 var_4 C7 C8 C10 N3 179.714 20.000 1
2D7 CONST_12 C8 C10 N3 C11 180.000 0.000 0
2D7 var_5 C10 N3 C11 C12 -146.297 20.000 1
2D7 CONST_13 N3 C11 C16 C15 180.000 0.000 0
2D7 CONST_14 C11 C16 C15 C14 0.000 0.000 0
2D7 CONST_15 N3 C11 C12 C13 180.000 0.000 0
2D7 CONST_16 C11 C12 C13 C14 0.000 0.000 0
2D7 CONST_17 C12 C13 C14 C17 180.000 0.000 0
2D7 CONST_18 C13 C14 C15 C16 0.000 0.000 0
2D7 var_6 C13 C14 C17 C18 -0.246 20.000 1
2D7 var_7 C14 C17 C18 H181 179.933 20.000 1
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
2D7 plan-1 C17 0.020
2D7 plan-1 O6 0.020
2D7 plan-1 C18 0.020
2D7 plan-1 C14 0.020
2D7 plan-2 C14 0.020
2D7 plan-2 C17 0.020
2D7 plan-2 C15 0.020
2D7 plan-2 C13 0.020
2D7 plan-2 C16 0.020
2D7 plan-2 C12 0.020
2D7 plan-2 C11 0.020
2D7 plan-2 H15 0.020
2D7 plan-2 H16 0.020
2D7 plan-2 H13 0.020
2D7 plan-2 H12 0.020
2D7 plan-2 N3 0.020
2D7 plan-2 H3 0.020
2D7 plan-3 N3 0.020
2D7 plan-3 C11 0.020
2D7 plan-3 C10 0.020
2D7 plan-3 H3 0.020
2D7 plan-4 C10 0.020
2D7 plan-4 N3 0.020
2D7 plan-4 O5 0.020
2D7 plan-4 C8 0.020
2D7 plan-4 H3 0.020
2D7 plan-5 C8 0.020
2D7 plan-5 C10 0.020
2D7 plan-5 C9 0.020
2D7 plan-5 C7 0.020
2D7 plan-5 N1 0.020
2D7 plan-5 N2 0.020
2D7 plan-5 H9 0.020
2D7 plan-5 H2 0.020
2D7 plan-5 C5 0.020
2D7 plan-6 C5 0.020
2D7 plan-6 C7 0.020
2D7 plan-6 C6 0.020
2D7 plan-6 C4 0.020
2D7 plan-6 C1 0.020
2D7 plan-6 C2 0.020
2D7 plan-6 C3 0.020
2D7 plan-6 H6 0.020
2D7 plan-6 CL1 0.020
2D7 plan-6 O2 0.020
2D7 plan-6 HB 0.020
2D7 plan-6 O4 0.020
# ------------------------------------------------------
|
