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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
YPA YPA '(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PH' non-polymer 54 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YPA
#
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
YPA O45 O OC -0.500 0.000 0.000 0.000
YPA C43 C C 0.000 -1.041 -0.660 -0.214
YPA O44 O OC -0.500 -0.971 -1.776 -0.775
YPA C40 C CH1 0.000 -2.380 -0.110 0.203
YPA H40 H H 0.000 -2.852 -0.798 0.920
YPA O47 O O2 0.000 -2.201 1.167 0.816
YPA C49 C CH2 0.000 -2.018 0.931 2.213
YPA H491 H H 0.000 -1.139 0.301 2.363
YPA H492 H H 0.000 -2.899 0.427 2.615
YPA C50 C CH3 0.000 -1.818 2.266 2.934
YPA H503 H H 0.000 -0.963 2.758 2.545
YPA H502 H H 0.000 -2.671 2.881 2.790
YPA H501 H H 0.000 -1.682 2.095 3.972
YPA C39 C CH2 0.000 -3.277 0.037 -1.028
YPA H391 H H 0.000 -3.413 -0.939 -1.498
YPA H392 H H 0.000 -2.808 0.720 -1.740
YPA C32 C CR6 0.000 -4.617 0.587 -0.612
YPA C31 C CR16 0.000 -4.824 1.953 -0.584
YPA H31 H H 0.000 -4.023 2.628 -0.862
YPA C30 C CR16 0.000 -6.051 2.460 -0.201
YPA H30 H H 0.000 -6.212 3.531 -0.178
YPA C33 C CR16 0.000 -5.639 -0.275 -0.263
YPA H33 H H 0.000 -5.477 -1.346 -0.294
YPA C34 C CR16 0.000 -6.866 0.225 0.125
YPA H34 H H 0.000 -7.664 -0.452 0.405
YPA C29 C CR6 0.000 -7.076 1.596 0.154
YPA O26 O O2 0.000 -8.284 2.092 0.529
YPA C23 C CH2 0.000 -9.115 0.970 0.830
YPA H231 H H 0.000 -8.665 0.390 1.638
YPA H232 H H 0.000 -9.212 0.341 -0.058
YPA C22 C CH2 0.000 -10.498 1.461 1.262
YPA H221 H H 0.000 -10.946 2.042 0.453
YPA H222 H H 0.000 -10.400 2.089 2.149
YPA N13 N NR5 0.000 -11.351 0.310 1.569
YPA C4 C CR56 0.000 -11.463 -0.281 2.815
YPA C5 C CR16 0.000 -10.866 -0.001 4.041
YPA H5 H H 0.000 -10.165 0.820 4.127
YPA C6 C CR16 0.000 -11.167 -0.770 5.145
YPA H6 H H 0.000 -10.701 -0.547 6.097
YPA C1 C CR16 0.000 -12.061 -1.825 5.047
YPA H1 H H 0.000 -12.288 -2.422 5.922
YPA C12 C CR56 0.000 -12.165 -0.338 0.657
YPA C17 C CR16 0.000 -12.397 -0.135 -0.700
YPA H17 H H 0.000 -11.890 0.667 -1.222
YPA C16 C CR16 0.000 -13.272 -0.954 -1.380
YPA H16 H H 0.000 -13.451 -0.789 -2.435
YPA C15 C CR16 0.000 -13.924 -1.987 -0.725
YPA H15 H H 0.000 -14.610 -2.623 -1.270
YPA C14 C CR16 0.000 -13.702 -2.207 0.617
YPA H14 H H 0.000 -14.212 -3.016 1.127
YPA C11 C CR56 0.000 -12.821 -1.386 1.317
YPA C3 C CR56 0.000 -12.369 -1.347 2.719
YPA C2 C CR16 0.000 -12.662 -2.116 3.842
YPA H2 H H 0.000 -13.361 -2.940 3.769
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
YPA O45 n/a C43 START
YPA C43 O45 C40 .
YPA O44 C43 . .
YPA C40 C43 C39 .
YPA H40 C40 . .
YPA O47 C40 C49 .
YPA C49 O47 C50 .
YPA H491 C49 . .
YPA H492 C49 . .
YPA C50 C49 H501 .
YPA H503 C50 . .
YPA H502 C50 . .
YPA H501 C50 . .
YPA C39 C40 C32 .
YPA H391 C39 . .
YPA H392 C39 . .
YPA C32 C39 C33 .
YPA C31 C32 C30 .
YPA H31 C31 . .
YPA C30 C31 H30 .
YPA H30 C30 . .
YPA C33 C32 C34 .
YPA H33 C33 . .
YPA C34 C33 C29 .
YPA H34 C34 . .
YPA C29 C34 O26 .
YPA O26 C29 C23 .
YPA C23 O26 C22 .
YPA H231 C23 . .
YPA H232 C23 . .
YPA C22 C23 N13 .
YPA H221 C22 . .
YPA H222 C22 . .
YPA N13 C22 C12 .
YPA C4 N13 C5 .
YPA C5 C4 C6 .
YPA H5 C5 . .
YPA C6 C5 C1 .
YPA H6 C6 . .
YPA C1 C6 H1 .
YPA H1 C1 . .
YPA C12 N13 C17 .
YPA C17 C12 C16 .
YPA H17 C17 . .
YPA C16 C17 C15 .
YPA H16 C16 . .
YPA C15 C16 C14 .
YPA H15 C15 . .
YPA C14 C15 C11 .
YPA H14 C14 . .
YPA C11 C14 C3 .
YPA C3 C11 C2 .
YPA C2 C3 H2 .
YPA H2 C2 . END
YPA C1 C2 . ADD
YPA C3 C4 . ADD
YPA C11 C12 . ADD
YPA C29 C30 . 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
YPA C1 C2 double 1.390 0.020
YPA C1 C6 single 1.390 0.020
YPA H1 C1 single 1.083 0.020
YPA C2 C3 single 1.390 0.020
YPA H2 C2 single 1.083 0.020
YPA C3 C4 double 1.490 0.020
YPA C3 C11 single 1.490 0.020
YPA C5 C4 single 1.390 0.020
YPA C4 N13 single 1.337 0.020
YPA C6 C5 double 1.390 0.020
YPA H5 C5 single 1.083 0.020
YPA H6 C6 single 1.083 0.020
YPA C11 C12 double 1.490 0.020
YPA C11 C14 single 1.390 0.020
YPA C12 N13 single 1.337 0.020
YPA C17 C12 single 1.390 0.020
YPA N13 C22 single 1.462 0.020
YPA C14 C15 double 1.390 0.020
YPA H14 C14 single 1.083 0.020
YPA C15 C16 single 1.390 0.020
YPA H15 C15 single 1.083 0.020
YPA C16 C17 double 1.390 0.020
YPA H16 C16 single 1.083 0.020
YPA H17 C17 single 1.083 0.020
YPA C22 C23 single 1.524 0.020
YPA H221 C22 single 1.092 0.020
YPA H222 C22 single 1.092 0.020
YPA C23 O26 single 1.426 0.020
YPA H231 C23 single 1.092 0.020
YPA H232 C23 single 1.092 0.020
YPA O26 C29 single 1.370 0.020
YPA C29 C30 double 1.390 0.020
YPA C29 C34 single 1.390 0.020
YPA C30 C31 single 1.390 0.020
YPA H30 C30 single 1.083 0.020
YPA C31 C32 double 1.390 0.020
YPA H31 C31 single 1.083 0.020
YPA C33 C32 single 1.390 0.020
YPA C32 C39 single 1.511 0.020
YPA C34 C33 double 1.390 0.020
YPA H33 C33 single 1.083 0.020
YPA H34 C34 single 1.083 0.020
YPA C39 C40 single 1.524 0.020
YPA H391 C39 single 1.092 0.020
YPA H392 C39 single 1.092 0.020
YPA C40 C43 single 1.500 0.020
YPA O47 C40 single 1.426 0.020
YPA H40 C40 single 1.099 0.020
YPA O44 C43 deloc 1.250 0.020
YPA C43 O45 deloc 1.250 0.020
YPA C49 O47 single 1.426 0.020
YPA C50 C49 single 1.513 0.020
YPA H491 C49 single 1.092 0.020
YPA H492 C49 single 1.092 0.020
YPA H501 C50 single 1.059 0.020
YPA H502 C50 single 1.059 0.020
YPA H503 C50 single 1.059 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
YPA O45 C43 O44 123.000 3.000
YPA O45 C43 C40 118.500 3.000
YPA O44 C43 C40 118.500 3.000
YPA C43 C40 H40 108.810 3.000
YPA C43 C40 O47 109.470 3.000
YPA C43 C40 C39 109.470 3.000
YPA H40 C40 O47 109.470 3.000
YPA H40 C40 C39 108.340 3.000
YPA O47 C40 C39 109.470 3.000
YPA C40 O47 C49 111.800 3.000
YPA O47 C49 H491 109.470 3.000
YPA O47 C49 H492 109.470 3.000
YPA O47 C49 C50 109.470 3.000
YPA H491 C49 H492 107.900 3.000
YPA H491 C49 C50 109.470 3.000
YPA H492 C49 C50 109.470 3.000
YPA C49 C50 H503 109.470 3.000
YPA C49 C50 H502 109.470 3.000
YPA C49 C50 H501 109.470 3.000
YPA H503 C50 H502 109.470 3.000
YPA H503 C50 H501 109.470 3.000
YPA H502 C50 H501 109.470 3.000
YPA C40 C39 H391 109.470 3.000
YPA C40 C39 H392 109.470 3.000
YPA C40 C39 C32 109.470 3.000
YPA H391 C39 H392 107.900 3.000
YPA H391 C39 C32 109.470 3.000
YPA H392 C39 C32 109.470 3.000
YPA C39 C32 C31 120.000 3.000
YPA C39 C32 C33 120.000 3.000
YPA C31 C32 C33 120.000 3.000
YPA C32 C31 H31 120.000 3.000
YPA C32 C31 C30 120.000 3.000
YPA H31 C31 C30 120.000 3.000
YPA C31 C30 H30 120.000 3.000
YPA C31 C30 C29 120.000 3.000
YPA H30 C30 C29 120.000 3.000
YPA C32 C33 H33 120.000 3.000
YPA C32 C33 C34 120.000 3.000
YPA H33 C33 C34 120.000 3.000
YPA C33 C34 H34 120.000 3.000
YPA C33 C34 C29 120.000 3.000
YPA H34 C34 C29 120.000 3.000
YPA C34 C29 O26 120.000 3.000
YPA C34 C29 C30 120.000 3.000
YPA O26 C29 C30 120.000 3.000
YPA C29 O26 C23 120.000 3.000
YPA O26 C23 H231 109.470 3.000
YPA O26 C23 H232 109.470 3.000
YPA O26 C23 C22 109.470 3.000
YPA H231 C23 H232 107.900 3.000
YPA H231 C23 C22 109.470 3.000
YPA H232 C23 C22 109.470 3.000
YPA C23 C22 H221 109.470 3.000
YPA C23 C22 H222 109.470 3.000
YPA C23 C22 N13 109.500 3.000
YPA H221 C22 H222 107.900 3.000
YPA H221 C22 N13 109.500 3.000
YPA H222 C22 N13 109.500 3.000
YPA C22 N13 C4 126.000 3.000
YPA C22 N13 C12 126.000 3.000
YPA C4 N13 C12 108.000 3.000
YPA N13 C4 C5 132.000 3.000
YPA N13 C4 C3 108.000 3.000
YPA C5 C4 C3 120.000 3.000
YPA C4 C5 H5 120.000 3.000
YPA C4 C5 C6 120.000 3.000
YPA H5 C5 C6 120.000 3.000
YPA C5 C6 H6 120.000 3.000
YPA C5 C6 C1 120.000 3.000
YPA H6 C6 C1 120.000 3.000
YPA C6 C1 H1 120.000 3.000
YPA C6 C1 C2 120.000 3.000
YPA H1 C1 C2 120.000 3.000
YPA N13 C12 C17 132.000 3.000
YPA N13 C12 C11 108.000 3.000
YPA C17 C12 C11 120.000 3.000
YPA C12 C17 H17 120.000 3.000
YPA C12 C17 C16 120.000 3.000
YPA H17 C17 C16 120.000 3.000
YPA C17 C16 H16 120.000 3.000
YPA C17 C16 C15 120.000 3.000
YPA H16 C16 C15 120.000 3.000
YPA C16 C15 H15 120.000 3.000
YPA C16 C15 C14 120.000 3.000
YPA H15 C15 C14 120.000 3.000
YPA C15 C14 H14 120.000 3.000
YPA C15 C14 C11 120.000 3.000
YPA H14 C14 C11 120.000 3.000
YPA C14 C11 C3 120.000 3.000
YPA C14 C11 C12 120.000 3.000
YPA C3 C11 C12 120.000 3.000
YPA C11 C3 C2 120.000 3.000
YPA C11 C3 C4 120.000 3.000
YPA C2 C3 C4 120.000 3.000
YPA C3 C2 H2 120.000 3.000
YPA C3 C2 C1 120.000 3.000
YPA H2 C2 C1 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
YPA var_1 O45 C43 C40 C39 119.989 20.000 3
YPA var_2 C43 C40 O47 C49 -90.047 20.000 1
YPA var_3 C40 O47 C49 C50 179.992 20.000 1
YPA var_4 O47 C49 C50 H501 179.989 20.000 3
YPA var_5 C43 C40 C39 C32 -179.997 20.000 3
YPA var_6 C40 C39 C32 C33 -90.247 20.000 2
YPA CONST_1 C39 C32 C31 C30 180.000 0.000 0
YPA CONST_2 C32 C31 C30 C29 0.000 0.000 0
YPA CONST_3 C39 C32 C33 C34 180.000 0.000 0
YPA CONST_4 C32 C33 C34 C29 0.000 0.000 0
YPA CONST_5 C33 C34 C29 O26 180.000 0.000 0
YPA CONST_6 C34 C29 C30 C31 0.000 0.000 0
YPA var_7 C34 C29 O26 C23 0.070 20.000 1
YPA var_8 C29 O26 C23 C22 -179.996 20.000 1
YPA var_9 O26 C23 C22 N13 179.956 20.000 3
YPA var_10 C23 C22 N13 C12 -90.361 20.000 1
YPA CONST_7 C22 N13 C4 C5 0.000 0.000 0
YPA CONST_8 N13 C4 C5 C6 180.000 0.000 0
YPA CONST_9 C4 C5 C6 C1 0.000 0.000 0
YPA CONST_10 C5 C6 C1 C2 0.000 0.000 0
YPA CONST_11 C6 C1 C2 C3 0.000 0.000 0
YPA CONST_12 C22 N13 C12 C17 0.000 0.000 0
YPA CONST_13 N13 C12 C17 C16 180.000 0.000 0
YPA CONST_14 C12 C17 C16 C15 0.000 0.000 0
YPA CONST_15 C17 C16 C15 C14 0.000 0.000 0
YPA CONST_16 C16 C15 C14 C11 0.000 0.000 0
YPA CONST_17 C15 C14 C11 C3 180.000 0.000 0
YPA CONST_18 C14 C11 C12 N13 180.000 0.000 0
YPA CONST_19 C14 C11 C3 C2 0.000 0.000 0
YPA CONST_20 C11 C3 C4 N13 0.000 0.000 0
YPA CONST_21 C11 C3 C2 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
YPA chir_01 C40 C39 C43 O47 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
YPA plan-1 C1 0.020
YPA plan-1 C2 0.020
YPA plan-1 C6 0.020
YPA plan-1 H1 0.020
YPA plan-1 C5 0.020
YPA plan-1 C3 0.020
YPA plan-1 H2 0.020
YPA plan-1 C4 0.020
YPA plan-1 C11 0.020
YPA plan-1 N13 0.020
YPA plan-1 H5 0.020
YPA plan-1 H6 0.020
YPA plan-1 C12 0.020
YPA plan-1 C14 0.020
YPA plan-1 C15 0.020
YPA plan-1 C16 0.020
YPA plan-1 C17 0.020
YPA plan-1 C22 0.020
YPA plan-1 H14 0.020
YPA plan-1 H15 0.020
YPA plan-1 H16 0.020
YPA plan-1 H17 0.020
YPA plan-2 C29 0.020
YPA plan-2 O26 0.020
YPA plan-2 C30 0.020
YPA plan-2 C34 0.020
YPA plan-2 C31 0.020
YPA plan-2 C32 0.020
YPA plan-2 C33 0.020
YPA plan-2 H30 0.020
YPA plan-2 H31 0.020
YPA plan-2 C39 0.020
YPA plan-2 H33 0.020
YPA plan-2 H34 0.020
YPA plan-3 C43 0.020
YPA plan-3 C40 0.020
YPA plan-3 O44 0.020
YPA plan-3 O45 0.020
# ------------------------------------------------------
|
