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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
2DD 2DD '"3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DD
#
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
2DD O7 O OS 0.000 0.000 0.000 0.000
2DD S1 S ST 0.000 -0.584 0.659 1.114
2DD O6 O OS 0.000 -0.505 0.221 2.463
2DD N4 N NH2 0.000 0.035 2.195 1.104
2DD H4N2 H H 0.000 1.023 2.362 1.293
2DD H4N1 H H 0.000 -0.561 2.998 0.909
2DD C14 C CR6 0.000 -2.303 0.782 0.751
2DD C13 C CR16 0.000 -2.739 0.726 -0.560
2DD H13 H H 0.000 -2.022 0.606 -1.364
2DD C12 C CR16 0.000 -4.088 0.822 -0.846
2DD H12 H H 0.000 -4.428 0.777 -1.873
2DD C15 C CR16 0.000 -3.219 0.929 1.776
2DD H15 H H 0.000 -2.879 0.964 2.804
2DD C16 C CR16 0.000 -4.567 1.030 1.490
2DD H16 H H 0.000 -5.283 1.153 2.293
2DD C11 C CR6 0.000 -5.002 0.974 0.180
2DD C17 C CH2 0.000 -6.473 1.080 -0.132
2DD H171 H H 0.000 -6.604 1.540 -1.113
2DD H172 H H 0.000 -6.962 1.695 0.627
2DD N3 N NH1 0.000 -7.068 -0.259 -0.135
2DD HB H H 0.000 -6.493 -1.068 0.055
2DD C10 C C 0.000 -8.382 -0.411 -0.391
2DD O5 O O 0.000 -9.075 0.564 -0.620
2DD C8 C CR5 0.000 -8.980 -1.754 -0.394
2DD C9 C CR15 0.000 -8.310 -2.972 -0.148
2DD H9 H H 0.000 -7.256 -3.081 0.078
2DD N1 N NRD5 0.000 -9.177 -3.943 -0.239
2DD N2 N NR15 0.000 -10.434 -3.411 -0.544
2DD HA H H 0.000 -11.309 -3.957 -0.678
2DD C7 C CR5 0.000 -10.319 -2.067 -0.635
2DD C5 C CR6 0.000 -11.401 -1.112 -0.941
2DD C6 C CR16 0.000 -12.468 -0.954 -0.052
2DD H6 H H 0.000 -12.502 -1.534 0.862
2DD C1 C CR6 0.000 -13.478 -0.061 -0.341
2DD CL1 CL CL 0.000 -14.802 0.134 0.764
2DD C4 C CR6 0.000 -11.361 -0.355 -2.120
2DD O4 O OH1 0.000 -10.327 -0.504 -2.988
2DD H4 H H 0.000 -9.626 0.123 -2.763
2DD C3 C CR16 0.000 -12.383 0.534 -2.402
2DD H3 H H 0.000 -12.359 1.113 -3.317
2DD C2 C CR6 0.000 -13.437 0.684 -1.514
2DD O2 O OH1 0.000 -14.436 1.563 -1.793
2DD H2 H H 0.000 -14.214 2.429 -1.425
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
2DD O7 n/a S1 START
2DD S1 O7 C14 .
2DD O6 S1 . .
2DD N4 S1 H4N1 .
2DD H4N2 N4 . .
2DD H4N1 N4 . .
2DD C14 S1 C15 .
2DD C13 C14 C12 .
2DD H13 C13 . .
2DD C12 C13 H12 .
2DD H12 C12 . .
2DD C15 C14 C16 .
2DD H15 C15 . .
2DD C16 C15 C11 .
2DD H16 C16 . .
2DD C11 C16 C17 .
2DD C17 C11 N3 .
2DD H171 C17 . .
2DD H172 C17 . .
2DD N3 C17 C10 .
2DD HB N3 . .
2DD C10 N3 C8 .
2DD O5 C10 . .
2DD C8 C10 C7 .
2DD C9 C8 N1 .
2DD H9 C9 . .
2DD N1 C9 N2 .
2DD N2 N1 HA .
2DD HA N2 . .
2DD C7 C8 C5 .
2DD C5 C7 C4 .
2DD C6 C5 C1 .
2DD H6 C6 . .
2DD C1 C6 CL1 .
2DD CL1 C1 . .
2DD C4 C5 C3 .
2DD O4 C4 H4 .
2DD H4 O4 . .
2DD C3 C4 C2 .
2DD H3 C3 . .
2DD C2 C3 O2 .
2DD O2 C2 H2 .
2DD H2 O2 . END
2DD C1 C2 . ADD
2DD C7 N2 . ADD
2DD C11 C12 . 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
2DD CL1 C1 single 1.795 0.020
2DD C1 C2 double 1.487 0.020
2DD C1 C6 single 1.390 0.020
2DD C2 C3 single 1.390 0.020
2DD O2 C2 single 1.362 0.020
2DD C3 C4 double 1.390 0.020
2DD H3 C3 single 1.083 0.020
2DD O4 C4 single 1.362 0.020
2DD C4 C5 single 1.487 0.020
2DD H4 O4 single 0.967 0.020
2DD H2 O2 single 0.967 0.020
2DD C6 C5 double 1.390 0.020
2DD H6 C6 single 1.083 0.020
2DD C5 C7 single 1.490 0.020
2DD C7 N2 single 1.340 0.020
2DD C7 C8 double 1.490 0.020
2DD N2 N1 single 1.402 0.020
2DD HA N2 single 1.040 0.020
2DD N1 C9 double 1.350 0.020
2DD C9 C8 single 1.387 0.020
2DD H9 C9 single 1.083 0.020
2DD C8 C10 single 1.490 0.020
2DD O5 C10 double 1.220 0.020
2DD C10 N3 single 1.330 0.020
2DD N3 C17 single 1.450 0.020
2DD HB N3 single 1.010 0.020
2DD C17 C11 single 1.511 0.020
2DD H171 C17 single 1.092 0.020
2DD H172 C17 single 1.092 0.020
2DD C11 C12 double 1.390 0.020
2DD C11 C16 single 1.390 0.020
2DD C12 C13 single 1.390 0.020
2DD H12 C12 single 1.083 0.020
2DD C13 C14 double 1.390 0.020
2DD H13 C13 single 1.083 0.020
2DD C16 C15 double 1.390 0.020
2DD H16 C16 single 1.083 0.020
2DD C15 C14 single 1.390 0.020
2DD H15 C15 single 1.083 0.020
2DD C14 S1 single 1.595 0.020
2DD O6 S1 double 1.436 0.020
2DD S1 O7 double 1.436 0.020
2DD N4 S1 single 1.600 0.020
2DD H4N1 N4 single 1.010 0.020
2DD H4N2 N4 single 1.010 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
2DD O7 S1 O6 109.500 3.000
2DD O7 S1 N4 109.500 3.000
2DD O7 S1 C14 109.500 3.000
2DD O6 S1 N4 109.500 3.000
2DD O6 S1 C14 109.500 3.000
2DD N4 S1 C14 109.500 3.000
2DD S1 N4 H4N2 120.000 3.000
2DD S1 N4 H4N1 120.000 3.000
2DD H4N2 N4 H4N1 120.000 3.000
2DD S1 C14 C13 120.000 3.000
2DD S1 C14 C15 120.000 3.000
2DD C13 C14 C15 120.000 3.000
2DD C14 C13 H13 120.000 3.000
2DD C14 C13 C12 120.000 3.000
2DD H13 C13 C12 120.000 3.000
2DD C13 C12 H12 120.000 3.000
2DD C13 C12 C11 120.000 3.000
2DD H12 C12 C11 120.000 3.000
2DD C14 C15 H15 120.000 3.000
2DD C14 C15 C16 120.000 3.000
2DD H15 C15 C16 120.000 3.000
2DD C15 C16 H16 120.000 3.000
2DD C15 C16 C11 120.000 3.000
2DD H16 C16 C11 120.000 3.000
2DD C16 C11 C17 120.000 3.000
2DD C16 C11 C12 120.000 3.000
2DD C17 C11 C12 120.000 3.000
2DD C11 C17 H171 109.470 3.000
2DD C11 C17 H172 109.470 3.000
2DD C11 C17 N3 109.500 3.000
2DD H171 C17 H172 107.900 3.000
2DD H171 C17 N3 109.470 3.000
2DD H172 C17 N3 109.470 3.000
2DD C17 N3 HB 118.500 3.000
2DD C17 N3 C10 121.500 3.000
2DD HB N3 C10 120.000 3.000
2DD N3 C10 O5 123.000 3.000
2DD N3 C10 C8 120.000 3.000
2DD O5 C10 C8 120.500 3.000
2DD C10 C8 C9 126.000 3.000
2DD C10 C8 C7 117.000 3.000
2DD C9 C8 C7 108.000 3.000
2DD C8 C9 H9 126.000 3.000
2DD C8 C9 N1 108.000 3.000
2DD H9 C9 N1 126.000 3.000
2DD C9 N1 N2 108.000 3.000
2DD N1 N2 HA 108.000 3.000
2DD N1 N2 C7 108.000 3.000
2DD HA N2 C7 126.000 3.000
2DD C8 C7 C5 126.000 3.000
2DD C8 C7 N2 108.000 3.000
2DD C5 C7 N2 108.000 3.000
2DD C7 C5 C6 120.000 3.000
2DD C7 C5 C4 120.000 3.000
2DD C6 C5 C4 120.000 3.000
2DD C5 C6 H6 120.000 3.000
2DD C5 C6 C1 120.000 3.000
2DD H6 C6 C1 120.000 3.000
2DD C6 C1 CL1 120.000 3.000
2DD C6 C1 C2 120.000 3.000
2DD CL1 C1 C2 120.000 3.000
2DD C5 C4 O4 120.000 3.000
2DD C5 C4 C3 120.000 3.000
2DD O4 C4 C3 120.000 3.000
2DD C4 O4 H4 109.470 3.000
2DD C4 C3 H3 120.000 3.000
2DD C4 C3 C2 120.000 3.000
2DD H3 C3 C2 120.000 3.000
2DD C3 C2 O2 120.000 3.000
2DD C3 C2 C1 120.000 3.000
2DD O2 C2 C1 120.000 3.000
2DD C2 O2 H2 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
2DD var_1 O7 S1 N4 H4N1 112.565 20.000 1
2DD var_2 O7 S1 C14 C15 157.089 20.000 1
2DD CONST_1 S1 C14 C13 C12 180.000 0.000 0
2DD CONST_2 C14 C13 C12 C11 0.000 0.000 0
2DD CONST_3 S1 C14 C15 C16 180.000 0.000 0
2DD CONST_4 C14 C15 C16 C11 0.000 0.000 0
2DD CONST_5 C15 C16 C11 C17 180.000 0.000 0
2DD CONST_6 C16 C11 C12 C13 0.000 0.000 0
2DD var_3 C16 C11 C17 N3 -90.004 20.000 2
2DD var_4 C11 C17 N3 C10 179.984 20.000 3
2DD CONST_7 C17 N3 C10 C8 180.000 0.000 0
2DD var_5 N3 C10 C8 C7 179.690 20.000 1
2DD CONST_8 C10 C8 C9 N1 180.000 0.000 0
2DD CONST_9 C8 C9 N1 N2 0.000 0.000 0
2DD CONST_10 C9 N1 N2 C7 0.000 0.000 0
2DD CONST_11 C10 C8 C7 C5 0.000 0.000 0
2DD CONST_12 C8 C7 N2 N1 0.000 0.000 0
2DD var_6 C8 C7 C5 C4 64.264 20.000 1
2DD CONST_13 C7 C5 C6 C1 180.000 0.000 0
2DD CONST_14 C5 C6 C1 CL1 180.000 0.000 0
2DD CONST_15 C6 C1 C2 C3 0.000 0.000 0
2DD CONST_16 C7 C5 C4 C3 180.000 0.000 0
2DD var_7 C5 C4 O4 H4 -90.556 20.000 1
2DD CONST_17 C5 C4 C3 C2 0.000 0.000 0
2DD CONST_18 C4 C3 C2 O2 180.000 0.000 0
2DD var_8 C3 C2 O2 H2 -89.974 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
2DD chir_01 S1 C14 O6 O7 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
2DD plan-1 C1 0.020
2DD plan-1 CL1 0.020
2DD plan-1 C2 0.020
2DD plan-1 C6 0.020
2DD plan-1 C3 0.020
2DD plan-1 C4 0.020
2DD plan-1 C5 0.020
2DD plan-1 O2 0.020
2DD plan-1 H3 0.020
2DD plan-1 O4 0.020
2DD plan-1 H6 0.020
2DD plan-1 C7 0.020
2DD plan-2 C7 0.020
2DD plan-2 C5 0.020
2DD plan-2 N2 0.020
2DD plan-2 C8 0.020
2DD plan-2 N1 0.020
2DD plan-2 C9 0.020
2DD plan-2 HA 0.020
2DD plan-2 H9 0.020
2DD plan-2 C10 0.020
2DD plan-3 C10 0.020
2DD plan-3 C8 0.020
2DD plan-3 O5 0.020
2DD plan-3 N3 0.020
2DD plan-3 HB 0.020
2DD plan-4 N3 0.020
2DD plan-4 C10 0.020
2DD plan-4 C17 0.020
2DD plan-4 HB 0.020
2DD plan-5 C11 0.020
2DD plan-5 C17 0.020
2DD plan-5 C12 0.020
2DD plan-5 C16 0.020
2DD plan-5 C13 0.020
2DD plan-5 C15 0.020
2DD plan-5 C14 0.020
2DD plan-5 H12 0.020
2DD plan-5 H13 0.020
2DD plan-5 H16 0.020
2DD plan-5 H15 0.020
2DD plan-5 S1 0.020
2DD plan-6 N4 0.020
2DD plan-6 S1 0.020
2DD plan-6 H4N1 0.020
2DD plan-6 H4N2 0.020
# ------------------------------------------------------
|
