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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
CDD CDD '2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OX' non-polymer 49 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDD
#
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
CDD O1 O O -1.000 0.000 0.000 0.000
CDD N2 N NR6 1.000 0.589 0.068 1.286
CDD C3 C CR6 0.000 -0.115 -0.310 2.336
CDD C4 C CR16 0.000 0.429 -0.261 3.607
CDD H4 H H 0.000 -0.151 -0.579 4.464
CDD C5 C CR16 0.000 1.726 0.199 3.768
CDD H5 H H 0.000 2.176 0.251 4.752
CDD C6 C CR16 0.000 2.433 0.592 2.643
CDD H6 H H 0.000 3.449 0.957 2.733
CDD C1 C CR16 0.000 1.827 0.512 1.404
CDD H1 H H 0.000 2.373 0.817 0.520
CDD C11 C CT 0.000 -1.524 -0.808 2.149
CDD F13 F F 0.000 -1.536 -1.820 1.183
CDD F14 F F 0.000 -2.007 -1.313 3.360
CDD C12 C CH2 0.000 -2.417 0.347 1.687
CDD H121 H H 0.000 -2.095 0.684 0.699
CDD H122 H H 0.000 -2.337 1.174 2.396
CDD N15 N NH1 0.000 -3.807 -0.108 1.620
CDD H15 H H 0.000 -4.039 -1.060 1.862
CDD C18 C CR6 0.000 -4.808 0.772 1.223
CDD N23 N NRD6 0.000 -4.515 2.016 0.905
CDD C22 C CR16 0.000 -5.467 2.864 0.524
CDD H22 H H 0.000 -5.197 3.881 0.269
CDD C21 C CR6 0.000 -6.765 2.489 0.448
CDD CL43 CL CL 0.000 -7.963 3.640 -0.056
CDD N20 N NR6 0.000 -7.143 1.216 0.760
CDD C19 C CR6 0.000 -6.202 0.326 1.146
CDD O42 O O 0.000 -6.508 -0.820 1.433
CDD C24 C CH2 0.000 -8.550 0.818 0.675
CDD H241 H H 0.000 -9.186 1.683 0.877
CDD H242 H H 0.000 -8.753 0.039 1.413
CDD C25 C C 0.000 -8.840 0.291 -0.707
CDD O44 O O 0.000 -7.957 0.252 -1.539
CDD N28 N NH1 0.000 -10.079 -0.136 -1.020
CDD H28 H H 0.000 -10.813 -0.104 -0.328
CDD C29 C CH2 0.000 -10.361 -0.648 -2.363
CDD H291 H H 0.000 -9.724 -1.512 -2.564
CDD H292 H H 0.000 -10.156 0.132 -3.100
CDD C30 C CR6 0.000 -11.809 -1.058 -2.451
CDD C37 C CR6 0.000 -12.234 -2.231 -1.853
CDD F1 F F 0.000 -11.353 -3.008 -1.185
CDD C2 C CR16 0.000 -13.565 -2.603 -1.931
CDD H2 H H 0.000 -13.901 -3.517 -1.456
CDD C35 C CR16 0.000 -14.465 -1.809 -2.615
CDD H35 H H 0.000 -15.506 -2.102 -2.680
CDD C34 C CR16 0.000 -14.038 -0.639 -3.216
CDD H34 H H 0.000 -14.744 -0.017 -3.752
CDD C33 C CR16 0.000 -12.711 -0.264 -3.135
CDD H33 H H 0.000 -12.377 0.652 -3.607
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
CDD O1 n/a N2 START
CDD N2 O1 C3 .
CDD C3 N2 C11 .
CDD C4 C3 C5 .
CDD H4 C4 . .
CDD C5 C4 C6 .
CDD H5 C5 . .
CDD C6 C5 C1 .
CDD H6 C6 . .
CDD C1 C6 H1 .
CDD H1 C1 . .
CDD C11 C3 C12 .
CDD F13 C11 . .
CDD F14 C11 . .
CDD C12 C11 N15 .
CDD H121 C12 . .
CDD H122 C12 . .
CDD N15 C12 C18 .
CDD H15 N15 . .
CDD C18 N15 N23 .
CDD N23 C18 C22 .
CDD C22 N23 C21 .
CDD H22 C22 . .
CDD C21 C22 N20 .
CDD CL43 C21 . .
CDD N20 C21 C24 .
CDD C19 N20 O42 .
CDD O42 C19 . .
CDD C24 N20 C25 .
CDD H241 C24 . .
CDD H242 C24 . .
CDD C25 C24 N28 .
CDD O44 C25 . .
CDD N28 C25 C29 .
CDD H28 N28 . .
CDD C29 N28 C30 .
CDD H291 C29 . .
CDD H292 C29 . .
CDD C30 C29 C37 .
CDD C37 C30 C2 .
CDD F1 C37 . .
CDD C2 C37 C35 .
CDD H2 C2 . .
CDD C35 C2 C34 .
CDD H35 C35 . .
CDD C34 C35 C33 .
CDD H34 C34 . .
CDD C33 C34 H33 .
CDD H33 C33 . END
CDD C1 N2 . ADD
CDD C18 C19 . ADD
CDD C30 C33 . 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
CDD C1 N2 double 1.337 0.020
CDD C1 C6 single 1.390 0.020
CDD H1 C1 single 1.083 0.020
CDD C3 N2 single 1.410 0.020
CDD N2 O1 single 1.240 0.020
CDD C4 C3 double 1.390 0.020
CDD C11 C3 single 1.500 0.020
CDD C5 C4 single 1.390 0.020
CDD H4 C4 single 1.083 0.020
CDD C6 C5 double 1.390 0.020
CDD H5 C5 single 1.083 0.020
CDD H6 C6 single 1.083 0.020
CDD C12 C11 single 1.524 0.020
CDD F13 C11 single 1.320 0.020
CDD F14 C11 single 1.320 0.020
CDD N15 C12 single 1.450 0.020
CDD H121 C12 single 1.092 0.020
CDD H122 C12 single 1.092 0.020
CDD C18 N15 single 1.350 0.020
CDD H15 N15 single 1.010 0.020
CDD C18 C19 single 1.487 0.020
CDD N23 C18 double 1.350 0.020
CDD C19 N20 single 1.410 0.020
CDD O42 C19 double 1.250 0.020
CDD N20 C21 single 1.410 0.020
CDD C24 N20 single 1.465 0.020
CDD C21 C22 double 1.390 0.020
CDD CL43 C21 single 1.795 0.020
CDD C22 N23 single 1.337 0.020
CDD H22 C22 single 1.083 0.020
CDD C25 C24 single 1.510 0.020
CDD H241 C24 single 1.092 0.020
CDD H242 C24 single 1.092 0.020
CDD N28 C25 single 1.330 0.020
CDD O44 C25 double 1.220 0.020
CDD C29 N28 single 1.450 0.020
CDD H28 N28 single 1.010 0.020
CDD C30 C29 single 1.511 0.020
CDD H291 C29 single 1.092 0.020
CDD H292 C29 single 1.092 0.020
CDD C30 C33 single 1.390 0.020
CDD C37 C30 double 1.487 0.020
CDD C33 C34 double 1.390 0.020
CDD H33 C33 single 1.083 0.020
CDD C34 C35 single 1.390 0.020
CDD H34 C34 single 1.083 0.020
CDD C35 C2 double 1.390 0.020
CDD H35 C35 single 1.083 0.020
CDD C2 C37 single 1.390 0.020
CDD H2 C2 single 1.083 0.020
CDD F1 C37 single 1.345 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
CDD O1 N2 C3 120.000 3.000
CDD O1 N2 C1 120.000 3.000
CDD C3 N2 C1 120.000 3.000
CDD N2 C3 C4 120.000 3.000
CDD N2 C3 C11 120.000 3.000
CDD C4 C3 C11 120.000 3.000
CDD C3 C4 H4 120.000 3.000
CDD C3 C4 C5 120.000 3.000
CDD H4 C4 C5 120.000 3.000
CDD C4 C5 H5 120.000 3.000
CDD C4 C5 C6 120.000 3.000
CDD H5 C5 C6 120.000 3.000
CDD C5 C6 H6 120.000 3.000
CDD C5 C6 C1 120.000 3.000
CDD H6 C6 C1 120.000 3.000
CDD C6 C1 H1 120.000 3.000
CDD C6 C1 N2 120.000 3.000
CDD H1 C1 N2 120.000 3.000
CDD C3 C11 F13 109.470 3.000
CDD C3 C11 F14 109.470 3.000
CDD C3 C11 C12 109.500 3.000
CDD F13 C11 F14 109.470 3.000
CDD F13 C11 C12 109.470 3.000
CDD F14 C11 C12 109.470 3.000
CDD C11 C12 H121 109.470 3.000
CDD C11 C12 H122 109.470 3.000
CDD C11 C12 N15 109.500 3.000
CDD H121 C12 H122 107.900 3.000
CDD H121 C12 N15 109.470 3.000
CDD H122 C12 N15 109.470 3.000
CDD C12 N15 H15 118.500 3.000
CDD C12 N15 C18 120.000 3.000
CDD H15 N15 C18 120.000 3.000
CDD N15 C18 N23 120.000 3.000
CDD N15 C18 C19 120.000 3.000
CDD N23 C18 C19 120.000 3.000
CDD C18 N23 C22 120.000 3.000
CDD N23 C22 H22 120.000 3.000
CDD N23 C22 C21 120.000 3.000
CDD H22 C22 C21 120.000 3.000
CDD C22 C21 CL43 120.000 3.000
CDD C22 C21 N20 120.000 3.000
CDD CL43 C21 N20 120.000 3.000
CDD C21 N20 C19 120.000 3.000
CDD C21 N20 C24 120.000 3.000
CDD C19 N20 C24 120.000 3.000
CDD N20 C19 O42 120.000 3.000
CDD N20 C19 C18 120.000 3.000
CDD O42 C19 C18 120.000 3.000
CDD N20 C24 H241 109.470 3.000
CDD N20 C24 H242 109.470 3.000
CDD N20 C24 C25 109.500 3.000
CDD H241 C24 H242 107.900 3.000
CDD H241 C24 C25 109.470 3.000
CDD H242 C24 C25 109.470 3.000
CDD C24 C25 O44 120.500 3.000
CDD C24 C25 N28 116.500 3.000
CDD O44 C25 N28 123.000 3.000
CDD C25 N28 H28 120.000 3.000
CDD C25 N28 C29 121.500 3.000
CDD H28 N28 C29 118.500 3.000
CDD N28 C29 H291 109.470 3.000
CDD N28 C29 H292 109.470 3.000
CDD N28 C29 C30 109.500 3.000
CDD H291 C29 H292 107.900 3.000
CDD H291 C29 C30 109.470 3.000
CDD H292 C29 C30 109.470 3.000
CDD C29 C30 C37 120.000 3.000
CDD C29 C30 C33 120.000 3.000
CDD C37 C30 C33 120.000 3.000
CDD C30 C37 F1 120.000 3.000
CDD C30 C37 C2 120.000 3.000
CDD F1 C37 C2 120.000 3.000
CDD C37 C2 H2 120.000 3.000
CDD C37 C2 C35 120.000 3.000
CDD H2 C2 C35 120.000 3.000
CDD C2 C35 H35 120.000 3.000
CDD C2 C35 C34 120.000 3.000
CDD H35 C35 C34 120.000 3.000
CDD C35 C34 H34 120.000 3.000
CDD C35 C34 C33 120.000 3.000
CDD H34 C34 C33 120.000 3.000
CDD C34 C33 H33 120.000 3.000
CDD C34 C33 C30 120.000 3.000
CDD H33 C33 C30 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
CDD CONST_1 O1 N2 C3 C11 0.000 0.000 0
CDD CONST_2 N2 C3 C4 C5 0.000 0.000 0
CDD CONST_3 C3 C4 C5 C6 0.000 0.000 0
CDD CONST_4 C4 C5 C6 C1 0.000 0.000 0
CDD CONST_5 C5 C6 C1 N2 0.000 0.000 0
CDD CONST_6 C6 C1 N2 O1 180.000 0.000 0
CDD var_1 N2 C3 C11 C12 -67.801 20.000 1
CDD var_2 C3 C11 C12 N15 -174.982 20.000 1
CDD var_3 C11 C12 N15 C18 179.997 20.000 3
CDD var_4 C12 N15 C18 N23 0.026 20.000 1
CDD CONST_7 N15 C18 C19 N20 180.000 0.000 0
CDD CONST_8 N15 C18 N23 C22 180.000 0.000 0
CDD CONST_9 C18 N23 C22 C21 0.000 0.000 0
CDD CONST_10 N23 C22 C21 N20 0.000 0.000 0
CDD CONST_11 C22 C21 N20 C24 180.000 0.000 0
CDD CONST_12 C21 N20 C19 O42 180.000 0.000 0
CDD var_5 C21 N20 C24 C25 90.057 20.000 1
CDD var_6 N20 C24 C25 N28 -179.984 20.000 3
CDD CONST_13 C24 C25 N28 C29 180.000 0.000 0
CDD var_7 C25 N28 C29 C30 179.980 20.000 3
CDD var_8 N28 C29 C30 C37 -75.248 20.000 2
CDD CONST_14 C29 C30 C33 C34 180.000 0.000 0
CDD CONST_15 C29 C30 C37 C2 180.000 0.000 0
CDD CONST_16 C30 C37 C2 C35 0.000 0.000 0
CDD CONST_17 C37 C2 C35 C34 0.000 0.000 0
CDD CONST_18 C2 C35 C34 C33 0.000 0.000 0
CDD CONST_19 C35 C34 C33 C30 0.000 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
CDD chir_01 C11 C3 C12 F13 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
CDD plan-1 C1 0.020
CDD plan-1 N2 0.020
CDD plan-1 C6 0.020
CDD plan-1 H1 0.020
CDD plan-1 C3 0.020
CDD plan-1 C4 0.020
CDD plan-1 C5 0.020
CDD plan-1 O1 0.020
CDD plan-1 C11 0.020
CDD plan-1 H4 0.020
CDD plan-1 H5 0.020
CDD plan-1 H6 0.020
CDD plan-2 N15 0.020
CDD plan-2 C12 0.020
CDD plan-2 C18 0.020
CDD plan-2 H15 0.020
CDD plan-3 C18 0.020
CDD plan-3 N15 0.020
CDD plan-3 C19 0.020
CDD plan-3 N23 0.020
CDD plan-3 N20 0.020
CDD plan-3 C21 0.020
CDD plan-3 C22 0.020
CDD plan-3 O42 0.020
CDD plan-3 C24 0.020
CDD plan-3 CL43 0.020
CDD plan-3 H22 0.020
CDD plan-3 H15 0.020
CDD plan-4 C25 0.020
CDD plan-4 C24 0.020
CDD plan-4 N28 0.020
CDD plan-4 O44 0.020
CDD plan-4 H28 0.020
CDD plan-5 N28 0.020
CDD plan-5 C25 0.020
CDD plan-5 C29 0.020
CDD plan-5 H28 0.020
CDD plan-6 C30 0.020
CDD plan-6 C29 0.020
CDD plan-6 C33 0.020
CDD plan-6 C37 0.020
CDD plan-6 C34 0.020
CDD plan-6 C35 0.020
CDD plan-6 C2 0.020
CDD plan-6 H33 0.020
CDD plan-6 H34 0.020
CDD plan-6 H35 0.020
CDD plan-6 H2 0.020
CDD plan-6 F1 0.020
# ------------------------------------------------------
|
