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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
DPS DPS '"3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PI' non-polymer 64 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPS
#
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
DPS O4 O OC -0.500 0.000 0.000 0.000
DPS C9 C C 0.000 -1.034 -0.387 -0.588
DPS O3 O OC -0.500 -1.526 -1.505 -0.317
DPS C8 C CH1 0.000 -1.687 0.493 -1.622
DPS H8 H H 0.000 -2.769 0.302 -1.635
DPS C20 C CH2 0.000 -1.097 0.186 -2.999
DPS H201 H H 0.000 -1.277 -0.863 -3.246
DPS H202 H H 0.000 -0.022 0.375 -2.985
DPS C28 C CR5 0.000 -1.750 1.066 -4.033
DPS C24 C CR56 0.000 -2.954 0.755 -4.807
DPS C23 C CR56 0.000 -3.181 1.869 -5.636
DPS C22 C CR16 0.000 -4.274 1.865 -6.497
DPS H22 H H 0.000 -4.459 2.713 -7.144
DPS C25 C CR16 0.000 -3.828 -0.333 -4.847
DPS H25 H H 0.000 -3.661 -1.188 -4.204
DPS C26 C CR16 0.000 -4.895 -0.316 -5.701
DPS H26 H H 0.000 -5.570 -1.162 -5.735
DPS C21 C CR16 0.000 -5.120 0.778 -6.524
DPS H21 H H 0.000 -5.970 0.777 -7.195
DPS C27 C CR15 0.000 -1.336 2.281 -4.424
DPS H27 H H 0.000 -0.463 2.794 -4.039
DPS N7 N NR15 0.000 -2.179 2.776 -5.381
DPS HN7 H H 0.000 -2.078 3.701 -5.845
DPS N N NH1 0.000 -1.444 1.900 -1.290
DPS HN H H 0.000 -0.498 2.250 -1.234
DPS S S ST 0.000 -2.720 2.915 -1.006
DPS O1 O OS 0.000 -2.149 4.133 -0.547
DPS O2 O OS 0.000 -3.579 2.780 -2.131
DPS C4 C CR6 0.000 -3.619 2.263 0.363
DPS C3 C CR16 0.000 -3.292 2.650 1.649
DPS H3 H H 0.000 -2.484 3.353 1.814
DPS C5 C CR16 0.000 -4.651 1.370 0.147
DPS H5 H H 0.000 -4.910 1.076 -0.863
DPS C6 C CR16 0.000 -5.353 0.852 1.217
DPS H6 H H 0.000 -6.156 0.145 1.048
DPS C1 C CR6 0.000 -5.029 1.239 2.511
DPS C2 C CR16 0.000 -3.994 2.140 2.724
DPS H2 H H 0.000 -3.737 2.444 3.732
DPS N1 N NT 0.000 -5.740 0.722 3.596
DPS C18 C CH2 0.000 -4.798 -0.092 4.369
DPS H181 H H 0.000 -3.973 0.537 4.710
DPS H182 H H 0.000 -4.406 -0.890 3.735
DPS C7 C CH2 0.000 -5.510 -0.702 5.577
DPS H72 H H 0.000 -5.923 0.095 6.199
DPS H71 H H 0.000 -4.799 -1.288 6.163
DPS C15 C CH2 0.000 -6.750 -0.186 3.043
DPS H151 H H 0.000 -6.252 -0.979 2.480
DPS H152 H H 0.000 -7.410 0.372 2.376
DPS C13 C CH2 0.000 -7.570 -0.802 4.178
DPS H131 H H 0.000 -8.336 -1.459 3.762
DPS H132 H H 0.000 -8.048 -0.008 4.756
DPS C11 C CH1 0.000 -6.642 -1.610 5.089
DPS H11 H H 0.000 -6.220 -2.456 4.528
DPS C16 C CR6 0.000 -7.420 -2.127 6.272
DPS C14 C CR16 0.000 -7.514 -3.489 6.496
DPS H14 H H 0.000 -7.028 -4.183 5.822
DPS C12 C CR16 0.000 -8.227 -3.962 7.581
DPS H12 H H 0.000 -8.301 -5.028 7.756
DPS C17 C CR16 0.000 -8.035 -1.241 7.135
DPS H17 H H 0.000 -7.954 -0.175 6.964
DPS C19 C CR16 0.000 -8.752 -1.715 8.218
DPS H19 H H 0.000 -9.240 -1.021 8.891
DPS C10 C CR16 0.000 -8.847 -3.075 8.441
DPS H10 H H 0.000 -9.407 -3.447 9.291
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
DPS O4 n/a C9 START
DPS C9 O4 C8 .
DPS O3 C9 . .
DPS C8 C9 N .
DPS H8 C8 . .
DPS C20 C8 C28 .
DPS H201 C20 . .
DPS H202 C20 . .
DPS C28 C20 C27 .
DPS C24 C28 C25 .
DPS C23 C24 C22 .
DPS C22 C23 H22 .
DPS H22 C22 . .
DPS C25 C24 C26 .
DPS H25 C25 . .
DPS C26 C25 C21 .
DPS H26 C26 . .
DPS C21 C26 H21 .
DPS H21 C21 . .
DPS C27 C28 N7 .
DPS H27 C27 . .
DPS N7 C27 HN7 .
DPS HN7 N7 . .
DPS N C8 S .
DPS HN N . .
DPS S N C4 .
DPS O1 S . .
DPS O2 S . .
DPS C4 S C5 .
DPS C3 C4 H3 .
DPS H3 C3 . .
DPS C5 C4 C6 .
DPS H5 C5 . .
DPS C6 C5 C1 .
DPS H6 C6 . .
DPS C1 C6 N1 .
DPS C2 C1 H2 .
DPS H2 C2 . .
DPS N1 C1 C15 .
DPS C18 N1 C7 .
DPS H181 C18 . .
DPS H182 C18 . .
DPS C7 C18 H71 .
DPS H72 C7 . .
DPS H71 C7 . .
DPS C15 N1 C13 .
DPS H151 C15 . .
DPS H152 C15 . .
DPS C13 C15 C11 .
DPS H131 C13 . .
DPS H132 C13 . .
DPS C11 C13 C16 .
DPS H11 C11 . .
DPS C16 C11 C17 .
DPS C14 C16 C12 .
DPS H14 C14 . .
DPS C12 C14 H12 .
DPS H12 C12 . .
DPS C17 C16 C19 .
DPS H17 C17 . .
DPS C19 C17 C10 .
DPS H19 C19 . .
DPS C10 C19 H10 .
DPS H10 C10 . END
DPS C2 C3 . ADD
DPS N7 C23 . ADD
DPS C10 C12 . ADD
DPS C11 C7 . ADD
DPS C21 C22 . 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
DPS N1 C1 single 1.405 0.020
DPS C15 N1 single 1.469 0.020
DPS C18 N1 single 1.469 0.020
DPS C2 C3 double 1.390 0.020
DPS C2 C1 single 1.390 0.020
DPS H2 C2 single 1.083 0.020
DPS C3 C4 single 1.390 0.020
DPS H3 C3 single 1.083 0.020
DPS C5 C4 double 1.390 0.020
DPS C4 S single 1.595 0.020
DPS C6 C5 single 1.390 0.020
DPS H5 C5 single 1.083 0.020
DPS N7 C23 single 1.340 0.020
DPS N7 C27 single 1.350 0.020
DPS HN7 N7 single 1.040 0.020
DPS N C8 single 1.450 0.020
DPS C20 C8 single 1.524 0.020
DPS C8 C9 single 1.500 0.020
DPS H8 C8 single 1.099 0.020
DPS C10 C12 double 1.390 0.020
DPS C10 C19 single 1.390 0.020
DPS H10 C10 single 1.083 0.020
DPS C11 C7 single 1.524 0.020
DPS C11 C13 single 1.524 0.020
DPS C16 C11 single 1.480 0.020
DPS H11 C11 single 1.099 0.020
DPS C12 C14 single 1.390 0.020
DPS H12 C12 single 1.083 0.020
DPS O1 S double 1.436 0.020
DPS O2 S double 1.436 0.020
DPS C1 C6 double 1.390 0.020
DPS H6 C6 single 1.083 0.020
DPS S N single 1.600 0.020
DPS C7 C18 single 1.524 0.020
DPS H71 C7 single 1.092 0.020
DPS H72 C7 single 1.092 0.020
DPS C13 C15 single 1.524 0.020
DPS H131 C13 single 1.092 0.020
DPS H132 C13 single 1.092 0.020
DPS H151 C15 single 1.092 0.020
DPS H152 C15 single 1.092 0.020
DPS H181 C18 single 1.092 0.020
DPS H182 C18 single 1.092 0.020
DPS C14 C16 double 1.390 0.020
DPS H14 C14 single 1.083 0.020
DPS C17 C16 single 1.390 0.020
DPS C19 C17 double 1.390 0.020
DPS H17 C17 single 1.083 0.020
DPS H19 C19 single 1.083 0.020
DPS HN N single 1.010 0.020
DPS C28 C20 single 1.510 0.020
DPS H201 C20 single 1.092 0.020
DPS H202 C20 single 1.092 0.020
DPS O3 C9 deloc 1.250 0.020
DPS C9 O4 deloc 1.250 0.020
DPS C21 C22 double 1.390 0.020
DPS C21 C26 single 1.390 0.020
DPS H21 C21 single 1.083 0.020
DPS C22 C23 single 1.390 0.020
DPS H22 C22 single 1.083 0.020
DPS C23 C24 double 1.490 0.020
DPS C25 C24 single 1.390 0.020
DPS C24 C28 single 1.490 0.020
DPS C26 C25 double 1.390 0.020
DPS H25 C25 single 1.083 0.020
DPS H26 C26 single 1.083 0.020
DPS C27 C28 double 1.387 0.020
DPS H27 C27 single 1.083 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
DPS O4 C9 O3 123.000 3.000
DPS O4 C9 C8 118.500 3.000
DPS O3 C9 C8 118.500 3.000
DPS C9 C8 H8 108.810 3.000
DPS C9 C8 C20 109.470 3.000
DPS C9 C8 N 111.600 3.000
DPS H8 C8 C20 108.340 3.000
DPS H8 C8 N 108.550 3.000
DPS C20 C8 N 110.000 3.000
DPS C8 C20 H201 109.470 3.000
DPS C8 C20 H202 109.470 3.000
DPS C8 C20 C28 109.470 3.000
DPS H201 C20 H202 107.900 3.000
DPS H201 C20 C28 109.470 3.000
DPS H202 C20 C28 109.470 3.000
DPS C20 C28 C24 126.000 3.000
DPS C20 C28 C27 126.000 3.000
DPS C24 C28 C27 108.000 3.000
DPS C28 C24 C23 108.000 3.000
DPS C28 C24 C25 126.000 3.000
DPS C23 C24 C25 120.000 3.000
DPS C24 C23 C22 120.000 3.000
DPS C24 C23 N7 108.000 3.000
DPS C22 C23 N7 132.000 3.000
DPS C23 C22 H22 120.000 3.000
DPS C23 C22 C21 120.000 3.000
DPS H22 C22 C21 120.000 3.000
DPS C24 C25 H25 120.000 3.000
DPS C24 C25 C26 120.000 3.000
DPS H25 C25 C26 120.000 3.000
DPS C25 C26 H26 120.000 3.000
DPS C25 C26 C21 120.000 3.000
DPS H26 C26 C21 120.000 3.000
DPS C26 C21 H21 120.000 3.000
DPS C26 C21 C22 120.000 3.000
DPS H21 C21 C22 120.000 3.000
DPS C28 C27 H27 126.000 3.000
DPS C28 C27 N7 108.000 3.000
DPS H27 C27 N7 126.000 3.000
DPS C27 N7 HN7 126.000 3.000
DPS C27 N7 C23 108.000 3.000
DPS HN7 N7 C23 126.000 3.000
DPS C8 N HN 118.500 3.000
DPS C8 N S 120.000 3.000
DPS HN N S 120.000 3.000
DPS N S O1 109.500 3.000
DPS N S O2 109.500 3.000
DPS N S C4 109.500 3.000
DPS O1 S O2 109.500 3.000
DPS O1 S C4 109.500 3.000
DPS O2 S C4 109.500 3.000
DPS S C4 C3 120.000 3.000
DPS S C4 C5 120.000 3.000
DPS C3 C4 C5 120.000 3.000
DPS C4 C3 H3 120.000 3.000
DPS C4 C3 C2 120.000 3.000
DPS H3 C3 C2 120.000 3.000
DPS C4 C5 H5 120.000 3.000
DPS C4 C5 C6 120.000 3.000
DPS H5 C5 C6 120.000 3.000
DPS C5 C6 H6 120.000 3.000
DPS C5 C6 C1 120.000 3.000
DPS H6 C6 C1 120.000 3.000
DPS C6 C1 C2 120.000 3.000
DPS C6 C1 N1 120.000 3.000
DPS C2 C1 N1 120.000 3.000
DPS C1 C2 H2 120.000 3.000
DPS C1 C2 C3 120.000 3.000
DPS H2 C2 C3 120.000 3.000
DPS C1 N1 C18 109.500 3.000
DPS C1 N1 C15 109.500 3.000
DPS C18 N1 C15 109.470 3.000
DPS N1 C18 H181 109.470 3.000
DPS N1 C18 H182 109.470 3.000
DPS N1 C18 C7 109.470 3.000
DPS H181 C18 H182 107.900 3.000
DPS H181 C18 C7 109.470 3.000
DPS H182 C18 C7 109.470 3.000
DPS C18 C7 H72 109.470 3.000
DPS C18 C7 H71 109.470 3.000
DPS C18 C7 C11 111.000 3.000
DPS H72 C7 H71 107.900 3.000
DPS H72 C7 C11 109.470 3.000
DPS H71 C7 C11 109.470 3.000
DPS N1 C15 H151 109.470 3.000
DPS N1 C15 H152 109.470 3.000
DPS N1 C15 C13 109.470 3.000
DPS H151 C15 H152 107.900 3.000
DPS H151 C15 C13 109.470 3.000
DPS H152 C15 C13 109.470 3.000
DPS C15 C13 H131 109.470 3.000
DPS C15 C13 H132 109.470 3.000
DPS C15 C13 C11 111.000 3.000
DPS H131 C13 H132 107.900 3.000
DPS H131 C13 C11 109.470 3.000
DPS H132 C13 C11 109.470 3.000
DPS C13 C11 H11 108.340 3.000
DPS C13 C11 C16 109.470 3.000
DPS C13 C11 C7 109.470 3.000
DPS H11 C11 C16 109.470 3.000
DPS H11 C11 C7 108.340 3.000
DPS C16 C11 C7 109.470 3.000
DPS C11 C16 C14 120.000 3.000
DPS C11 C16 C17 120.000 3.000
DPS C14 C16 C17 120.000 3.000
DPS C16 C14 H14 120.000 3.000
DPS C16 C14 C12 120.000 3.000
DPS H14 C14 C12 120.000 3.000
DPS C14 C12 H12 120.000 3.000
DPS C14 C12 C10 120.000 3.000
DPS H12 C12 C10 120.000 3.000
DPS C16 C17 H17 120.000 3.000
DPS C16 C17 C19 120.000 3.000
DPS H17 C17 C19 120.000 3.000
DPS C17 C19 H19 120.000 3.000
DPS C17 C19 C10 120.000 3.000
DPS H19 C19 C10 120.000 3.000
DPS C19 C10 H10 120.000 3.000
DPS C19 C10 C12 120.000 3.000
DPS H10 C10 C12 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
DPS var_1 O4 C9 C8 N -29.957 20.000 3
DPS var_2 C9 C8 C20 C28 180.000 20.000 3
DPS var_3 C8 C20 C28 C27 90.079 20.000 2
DPS CONST_1 C20 C28 C24 C25 0.000 0.000 0
DPS CONST_2 C28 C24 C23 C22 180.000 0.000 0
DPS CONST_3 C24 C23 C22 C21 0.000 0.000 0
DPS CONST_4 C28 C24 C25 C26 180.000 0.000 0
DPS CONST_5 C24 C25 C26 C21 0.000 0.000 0
DPS CONST_6 C25 C26 C21 C22 0.000 0.000 0
DPS CONST_7 C26 C21 C22 C23 0.000 0.000 0
DPS CONST_8 C20 C28 C27 N7 180.000 0.000 0
DPS CONST_9 C28 C27 N7 C23 0.000 0.000 0
DPS CONST_10 C27 N7 C23 C24 0.000 0.000 0
DPS var_4 C9 C8 N S -120.008 20.000 3
DPS var_5 C8 N S C4 60.007 20.000 1
DPS var_6 N S C4 C5 -90.278 20.000 1
DPS CONST_11 S C4 C3 C2 180.000 0.000 0
DPS CONST_12 S C4 C5 C6 180.000 0.000 0
DPS CONST_13 C4 C5 C6 C1 0.000 0.000 0
DPS CONST_14 C5 C6 C1 N1 180.000 0.000 0
DPS CONST_15 C6 C1 C2 C3 0.000 0.000 0
DPS CONST_16 C1 C2 C3 C4 0.000 0.000 0
DPS var_7 C6 C1 N1 C15 -0.045 20.000 1
DPS var_8 C1 N1 C18 C7 180.000 20.000 1
DPS var_9 N1 C18 C7 C11 60.000 20.000 3
DPS var_10 C1 N1 C15 C13 180.000 20.000 1
DPS var_11 N1 C15 C13 C11 -60.000 20.000 3
DPS var_12 C15 C13 C11 C16 180.000 20.000 3
DPS var_13 C13 C11 C7 C18 -60.000 20.000 3
DPS var_14 C13 C11 C16 C17 -60.341 20.000 1
DPS CONST_17 C11 C16 C14 C12 180.000 0.000 0
DPS CONST_18 C16 C14 C12 C10 0.000 0.000 0
DPS CONST_19 C11 C16 C17 C19 180.000 0.000 0
DPS CONST_20 C16 C17 C19 C10 0.000 0.000 0
DPS CONST_21 C17 C19 C10 C12 0.000 0.000 0
DPS CONST_22 C19 C10 C12 C14 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
DPS chir_01 N1 C1 C15 C18 negativ
DPS chir_02 C8 N C20 C9 negativ
DPS chir_03 C11 C7 C13 C16 positiv
DPS chir_04 S C4 O1 O2 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
DPS plan-1 C2 0.020
DPS plan-1 C3 0.020
DPS plan-1 C1 0.020
DPS plan-1 H2 0.020
DPS plan-1 C4 0.020
DPS plan-1 C5 0.020
DPS plan-1 C6 0.020
DPS plan-1 H3 0.020
DPS plan-1 S 0.020
DPS plan-1 H5 0.020
DPS plan-1 N1 0.020
DPS plan-1 H6 0.020
DPS plan-2 N7 0.020
DPS plan-2 C23 0.020
DPS plan-2 C27 0.020
DPS plan-2 HN7 0.020
DPS plan-2 C28 0.020
DPS plan-2 C22 0.020
DPS plan-2 C24 0.020
DPS plan-2 C25 0.020
DPS plan-2 C26 0.020
DPS plan-2 H25 0.020
DPS plan-2 C21 0.020
DPS plan-2 H26 0.020
DPS plan-2 H27 0.020
DPS plan-2 C20 0.020
DPS plan-2 H21 0.020
DPS plan-2 H22 0.020
DPS plan-3 C10 0.020
DPS plan-3 C12 0.020
DPS plan-3 C19 0.020
DPS plan-3 H10 0.020
DPS plan-3 C14 0.020
DPS plan-3 C16 0.020
DPS plan-3 C17 0.020
DPS plan-3 H12 0.020
DPS plan-3 H14 0.020
DPS plan-3 C11 0.020
DPS plan-3 H17 0.020
DPS plan-3 H19 0.020
DPS plan-4 N 0.020
DPS plan-4 C8 0.020
DPS plan-4 S 0.020
DPS plan-4 HN 0.020
DPS plan-5 C9 0.020
DPS plan-5 C8 0.020
DPS plan-5 O3 0.020
DPS plan-5 O4 0.020
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