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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
DD3 DD3 '5-[(1S)-1-(3-chlorophenyl)ethoxy]qui' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DD3
#
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
DD3 CL2 CL CL 0.000 0.000 0.000 0.000
DD3 C16 C CR6 0.000 -1.552 -0.539 0.562
DD3 C15 C CR16 0.000 -2.623 0.337 0.582
DD3 H15 H H 0.000 -2.492 1.359 0.250
DD3 C14 C CR6 0.000 -3.859 -0.094 1.025
DD3 C19 C CR16 0.000 -4.024 -1.398 1.453
DD3 H19 H H 0.000 -4.992 -1.734 1.804
DD3 C18 C CR16 0.000 -2.955 -2.273 1.433
DD3 H18 H H 0.000 -3.085 -3.295 1.768
DD3 C17 C CR16 0.000 -1.718 -1.845 0.985
DD3 H17 H H 0.000 -0.882 -2.533 0.965
DD3 C12 C CH1 0.000 -5.025 0.860 1.047
DD3 H12 H H 0.000 -4.863 1.655 0.305
DD3 C13 C CH3 0.000 -5.150 1.481 2.440
DD3 H13B H H 0.000 -5.970 2.151 2.457
DD3 H13A H H 0.000 -5.306 0.715 3.156
DD3 H13 H H 0.000 -4.260 2.006 2.675
DD3 O11 O O2 0.000 -6.226 0.152 0.733
DD3 C10 C CR6 0.000 -7.245 0.872 0.200
DD3 C9 C CR16 0.000 -7.143 2.244 0.084
DD3 H9 H H 0.000 -6.244 2.745 0.421
DD3 C8 C CR16 0.000 -8.183 2.989 -0.460
DD3 H8 H H 0.000 -8.083 4.064 -0.541
DD3 C7 C CR16 0.000 -9.328 2.387 -0.895
DD3 H7 H H 0.000 -10.128 2.983 -1.317
DD3 C6 C CR66 0.000 -9.467 0.998 -0.793
DD3 N1 N NRD6 0.000 -10.577 0.366 -1.208
DD3 C2 C CR6 0.000 -10.678 -0.945 -1.100
DD3 N21 N NH2 0.000 -11.838 -1.558 -1.539
DD3 HN2B H H 0.000 -12.594 -1.008 -1.936
DD3 HN21 H H 0.000 -11.947 -2.565 -1.468
DD3 N3 N NRD6 0.000 -9.712 -1.702 -0.585
DD3 C5 C CR66 0.000 -8.413 0.230 -0.240
DD3 C4 C CR6 0.000 -8.579 -1.172 -0.149
DD3 N22 N NH2 0.000 -7.586 -1.967 0.382
DD3 HN2A H H 0.000 -6.890 -1.573 1.006
DD3 HN22 H H 0.000 -7.541 -2.954 0.153
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
DD3 CL2 n/a C16 START
DD3 C16 CL2 C15 .
DD3 C15 C16 C14 .
DD3 H15 C15 . .
DD3 C14 C15 C12 .
DD3 C19 C14 C18 .
DD3 H19 C19 . .
DD3 C18 C19 C17 .
DD3 H18 C18 . .
DD3 C17 C18 H17 .
DD3 H17 C17 . .
DD3 C12 C14 O11 .
DD3 H12 C12 . .
DD3 C13 C12 H13 .
DD3 H13B C13 . .
DD3 H13A C13 . .
DD3 H13 C13 . .
DD3 O11 C12 C10 .
DD3 C10 O11 C9 .
DD3 C9 C10 C8 .
DD3 H9 C9 . .
DD3 C8 C9 C7 .
DD3 H8 C8 . .
DD3 C7 C8 C6 .
DD3 H7 C7 . .
DD3 C6 C7 C5 .
DD3 N1 C6 C2 .
DD3 C2 N1 N3 .
DD3 N21 C2 HN21 .
DD3 HN2B N21 . .
DD3 HN21 N21 . .
DD3 N3 C2 . .
DD3 C5 C6 C4 .
DD3 C4 C5 N22 .
DD3 N22 C4 HN22 .
DD3 HN2A N22 . .
DD3 HN22 N22 . END
DD3 C17 C16 . ADD
DD3 N3 C4 . ADD
DD3 C10 C5 . 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
DD3 C12 C14 single 1.480 0.020
DD3 C14 C15 double 1.390 0.020
DD3 C19 C14 single 1.390 0.020
DD3 C13 C12 single 1.524 0.020
DD3 O11 C12 single 1.426 0.020
DD3 C17 C16 double 1.390 0.020
DD3 C17 C18 single 1.390 0.020
DD3 C15 C16 single 1.390 0.020
DD3 C16 CL2 single 1.795 0.020
DD3 N3 C4 double 1.350 0.020
DD3 N3 C2 single 1.350 0.020
DD3 C10 C5 double 1.490 0.020
DD3 C9 C10 single 1.390 0.020
DD3 C10 O11 single 1.370 0.020
DD3 C7 C8 single 1.390 0.020
DD3 C8 C9 double 1.390 0.020
DD3 C6 C7 double 1.390 0.020
DD3 C4 C5 single 1.490 0.020
DD3 C5 C6 single 1.490 0.020
DD3 N22 C4 single 1.355 0.020
DD3 C18 C19 double 1.390 0.020
DD3 N1 C6 single 1.350 0.020
DD3 C2 N1 double 1.350 0.020
DD3 N21 C2 single 1.355 0.020
DD3 H13 C13 single 1.059 0.020
DD3 H13A C13 single 1.059 0.020
DD3 H13B C13 single 1.059 0.020
DD3 H12 C12 single 1.099 0.020
DD3 H17 C17 single 1.083 0.020
DD3 H15 C15 single 1.083 0.020
DD3 H8 C8 single 1.083 0.020
DD3 H7 C7 single 1.083 0.020
DD3 H19 C19 single 1.083 0.020
DD3 H9 C9 single 1.083 0.020
DD3 H18 C18 single 1.083 0.020
DD3 HN22 N22 single 1.010 0.020
DD3 HN2A N22 single 1.010 0.020
DD3 HN21 N21 single 1.010 0.020
DD3 HN2B N21 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
DD3 CL2 C16 C15 120.000 3.000
DD3 CL2 C16 C17 120.000 3.000
DD3 C15 C16 C17 120.000 3.000
DD3 C16 C15 H15 120.000 3.000
DD3 C16 C15 C14 120.000 3.000
DD3 H15 C15 C14 120.000 3.000
DD3 C15 C14 C19 120.000 3.000
DD3 C15 C14 C12 120.000 3.000
DD3 C19 C14 C12 120.000 3.000
DD3 C14 C19 H19 120.000 3.000
DD3 C14 C19 C18 120.000 3.000
DD3 H19 C19 C18 120.000 3.000
DD3 C19 C18 H18 120.000 3.000
DD3 C19 C18 C17 120.000 3.000
DD3 H18 C18 C17 120.000 3.000
DD3 C18 C17 H17 120.000 3.000
DD3 C18 C17 C16 120.000 3.000
DD3 H17 C17 C16 120.000 3.000
DD3 C14 C12 H12 109.470 3.000
DD3 C14 C12 C13 109.470 3.000
DD3 C14 C12 O11 109.470 3.000
DD3 H12 C12 C13 108.340 3.000
DD3 H12 C12 O11 109.470 3.000
DD3 C13 C12 O11 109.470 3.000
DD3 C12 C13 H13B 109.470 3.000
DD3 C12 C13 H13A 109.470 3.000
DD3 C12 C13 H13 109.470 3.000
DD3 H13B C13 H13A 109.470 3.000
DD3 H13B C13 H13 109.470 3.000
DD3 H13A C13 H13 109.470 3.000
DD3 C12 O11 C10 120.000 3.000
DD3 O11 C10 C9 120.000 3.000
DD3 O11 C10 C5 120.000 3.000
DD3 C9 C10 C5 120.000 3.000
DD3 C10 C9 H9 120.000 3.000
DD3 C10 C9 C8 120.000 3.000
DD3 H9 C9 C8 120.000 3.000
DD3 C9 C8 H8 120.000 3.000
DD3 C9 C8 C7 120.000 3.000
DD3 H8 C8 C7 120.000 3.000
DD3 C8 C7 H7 120.000 3.000
DD3 C8 C7 C6 120.000 3.000
DD3 H7 C7 C6 120.000 3.000
DD3 C7 C6 N1 120.000 3.000
DD3 C7 C6 C5 120.000 3.000
DD3 N1 C6 C5 120.000 3.000
DD3 C6 N1 C2 120.000 3.000
DD3 N1 C2 N21 120.000 3.000
DD3 N1 C2 N3 120.000 3.000
DD3 N21 C2 N3 120.000 3.000
DD3 C2 N21 HN2B 120.000 3.000
DD3 C2 N21 HN21 120.000 3.000
DD3 HN2B N21 HN21 120.000 3.000
DD3 C2 N3 C4 120.000 3.000
DD3 C6 C5 C4 120.000 3.000
DD3 C6 C5 C10 120.000 3.000
DD3 C4 C5 C10 120.000 3.000
DD3 C5 C4 N22 120.000 3.000
DD3 C5 C4 N3 120.000 3.000
DD3 N22 C4 N3 120.000 3.000
DD3 C4 N22 HN2A 120.000 3.000
DD3 C4 N22 HN22 120.000 3.000
DD3 HN2A N22 HN22 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
DD3 CONST_1 CL2 C16 C15 C14 180.000 0.000 0
DD3 CONST_2 C16 C15 C14 C12 180.000 0.000 0
DD3 CONST_3 C15 C14 C19 C18 0.000 0.000 0
DD3 CONST_4 C14 C19 C18 C17 0.000 0.000 0
DD3 CONST_5 C19 C18 C17 C16 0.000 0.000 0
DD3 CONST_6 C18 C17 C16 CL2 180.000 0.000 0
DD3 var_1 C15 C14 C12 O11 145.028 20.000 1
DD3 var_2 C14 C12 C13 H13 60.020 20.000 3
DD3 var_3 C14 C12 O11 C10 -154.787 20.000 1
DD3 var_4 C12 O11 C10 C9 -5.397 20.000 1
DD3 CONST_7 O11 C10 C5 C6 180.000 0.000 0
DD3 CONST_8 O11 C10 C9 C8 180.000 0.000 0
DD3 CONST_9 C10 C9 C8 C7 0.000 0.000 0
DD3 CONST_10 C9 C8 C7 C6 0.000 0.000 0
DD3 CONST_11 C8 C7 C6 C5 0.000 0.000 0
DD3 CONST_12 C7 C6 N1 C2 180.000 0.000 0
DD3 CONST_13 C6 N1 C2 N3 0.000 0.000 0
DD3 CONST_14 N1 C2 N21 HN21 -179.953 0.000 0
DD3 CONST_15 N1 C2 N3 C4 0.000 0.000 0
DD3 CONST_16 C2 N3 C4 C5 0.000 0.000 0
DD3 CONST_17 C7 C6 C5 C4 180.000 0.000 0
DD3 CONST_18 C6 C5 C4 N22 180.000 0.000 0
DD3 CONST_19 C5 C4 N22 HN22 -157.732 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
DD3 chir_01 C12 C14 C13 O11 positiv
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
DD3 plan-1 C14 0.020
DD3 plan-1 C12 0.020
DD3 plan-1 C15 0.020
DD3 plan-1 C19 0.020
DD3 plan-1 C17 0.020
DD3 plan-1 C16 0.020
DD3 plan-1 C18 0.020
DD3 plan-1 H17 0.020
DD3 plan-1 CL2 0.020
DD3 plan-1 H15 0.020
DD3 plan-1 H19 0.020
DD3 plan-1 H18 0.020
DD3 plan-2 N3 0.020
DD3 plan-2 C4 0.020
DD3 plan-2 C2 0.020
DD3 plan-2 N1 0.020
DD3 plan-2 C5 0.020
DD3 plan-2 N22 0.020
DD3 plan-2 C6 0.020
DD3 plan-2 N21 0.020
DD3 plan-2 C10 0.020
DD3 plan-2 C8 0.020
DD3 plan-2 C7 0.020
DD3 plan-2 C9 0.020
DD3 plan-2 O11 0.020
DD3 plan-2 H8 0.020
DD3 plan-2 H7 0.020
DD3 plan-2 H9 0.020
DD3 plan-2 HN2A 0.020
DD3 plan-2 HN22 0.020
DD3 plan-2 HN2B 0.020
DD3 plan-2 HN21 0.020
DD3 plan-3 N22 0.020
DD3 plan-3 C4 0.020
DD3 plan-3 HN22 0.020
DD3 plan-3 HN2A 0.020
DD3 plan-4 N21 0.020
DD3 plan-4 C2 0.020
DD3 plan-4 HN21 0.020
DD3 plan-4 HN2B 0.020
# ------------------------------------------------------
|
