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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
D42 D42 '1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OX' non-polymer 54 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D42
#
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
D42 O50 O O 0.000 0.000 0.000 0.000
D42 C33 C CR5 0.000 -0.814 -0.905 -0.026
D42 C32 C CR55 0.000 -2.270 -0.762 0.082
D42 C36 C CR5 0.000 -3.340 0.117 0.229
D42 C37 C CR5 0.000 -3.257 1.576 0.352
D42 C41 C CR5 0.000 -4.061 2.552 -0.195
D42 C42 C CH3 0.000 -5.240 2.193 -1.063
D42 H423 H H 0.000 -5.621 1.250 -0.768
D42 H422 H H 0.000 -5.995 2.928 -0.955
D42 H421 H H 0.000 -4.932 2.149 -2.075
D42 N40 N NRD5 0.000 -3.775 3.803 0.072
D42 C39 C CR5 0.000 -2.750 4.132 0.828
D42 C46 C CH3 0.000 -2.274 5.504 1.230
D42 H463 H H 0.000 -3.100 6.165 1.277
D42 H462 H H 0.000 -1.809 5.453 2.180
D42 H461 H H 0.000 -1.578 5.860 0.515
D42 S38 S S2 0.000 -2.082 2.584 1.245
D42 N35 N NR15 0.000 -4.480 -0.634 0.239
D42 H35 H H 0.000 -5.445 -0.261 0.336
D42 N34 N NRD5 0.000 -4.145 -1.985 0.098
D42 C31 C CR55 0.000 -2.844 -2.109 0.002
D42 C26 C CR56 0.000 -1.720 -3.065 -0.155
D42 C25 C CR16 0.000 -1.696 -4.447 -0.278
D42 H25 H H 0.000 -2.623 -5.006 -0.267
D42 C24 C CR16 0.000 -0.489 -5.115 -0.414
D42 H24 H H 0.000 -0.479 -6.194 -0.509
D42 C23 C CR16 0.000 0.700 -4.416 -0.431
D42 H23 H H 0.000 1.637 -4.948 -0.539
D42 C27 C CR56 0.000 -0.513 -2.344 -0.165
D42 C22 C CR6 0.000 0.700 -3.030 -0.310
D42 N21 N NH1 0.000 1.901 -2.327 -0.327
D42 H21 H H 0.000 1.923 -1.370 -0.652
D42 C20 C C 0.000 3.036 -2.923 0.089
D42 O47 O O 0.000 2.994 -4.034 0.580
D42 N19 N NH1 0.000 4.217 -2.285 -0.035
D42 H19 H H 0.000 5.075 -2.760 0.207
D42 N3 N NT 0.000 4.253 -0.998 -0.489
D42 C2 C CH2 0.000 4.952 -0.210 0.534
D42 H22 H H 0.000 5.928 -0.658 0.732
D42 H21A H H 0.000 4.362 -0.205 1.453
D42 C4 C CH2 0.000 5.107 -0.996 -1.684
D42 H41 H H 0.000 4.635 -1.593 -2.467
D42 H42 H H 0.000 6.079 -1.426 -1.436
D42 C5 C CH2 0.000 5.294 0.440 -2.179
D42 H51 H H 0.000 4.316 0.885 -2.378
D42 H52 H H 0.000 5.882 0.432 -3.099
D42 N6 N NT 0.000 5.992 1.227 -1.156
D42 C15 C CH3 0.000 6.031 2.612 -1.644
D42 H153 H H 0.000 6.529 3.222 -0.936
D42 H152 H H 0.000 6.551 2.647 -2.567
D42 H151 H H 0.000 5.043 2.966 -1.783
D42 C1 C CH2 0.000 5.139 1.225 0.039
D42 H12 H H 0.000 4.166 1.655 -0.210
D42 H11 H H 0.000 5.610 1.823 0.822
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
D42 O50 n/a C33 START
D42 C33 O50 C27 .
D42 C32 C33 C36 .
D42 C36 C32 N35 .
D42 C37 C36 C41 .
D42 C41 C37 N40 .
D42 C42 C41 H421 .
D42 H423 C42 . .
D42 H422 C42 . .
D42 H421 C42 . .
D42 N40 C41 C39 .
D42 C39 N40 S38 .
D42 C46 C39 H461 .
D42 H463 C46 . .
D42 H462 C46 . .
D42 H461 C46 . .
D42 S38 C39 . .
D42 N35 C36 N34 .
D42 H35 N35 . .
D42 N34 N35 C31 .
D42 C31 N34 C26 .
D42 C26 C31 C25 .
D42 C25 C26 C24 .
D42 H25 C25 . .
D42 C24 C25 C23 .
D42 H24 C24 . .
D42 C23 C24 H23 .
D42 H23 C23 . .
D42 C27 C33 C22 .
D42 C22 C27 N21 .
D42 N21 C22 C20 .
D42 H21 N21 . .
D42 C20 N21 N19 .
D42 O47 C20 . .
D42 N19 C20 N3 .
D42 H19 N19 . .
D42 N3 N19 C4 .
D42 C2 N3 H21A .
D42 H22 C2 . .
D42 H21A C2 . .
D42 C4 N3 C5 .
D42 H41 C4 . .
D42 H42 C4 . .
D42 C5 C4 N6 .
D42 H51 C5 . .
D42 H52 C5 . .
D42 N6 C5 C1 .
D42 C15 N6 H151 .
D42 H153 C15 . .
D42 H152 C15 . .
D42 H151 C15 . .
D42 C1 N6 H11 .
D42 H12 C1 . .
D42 H11 C1 . END
D42 C1 C2 . ADD
D42 C22 C23 . ADD
D42 C26 C27 . ADD
D42 C31 C32 . ADD
D42 C37 S38 . 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
D42 C1 C2 single 1.524 0.020
D42 C1 N6 single 1.469 0.020
D42 H11 C1 single 1.092 0.020
D42 H12 C1 single 1.092 0.020
D42 C2 N3 single 1.469 0.020
D42 H21A C2 single 1.092 0.020
D42 H22 C2 single 1.092 0.020
D42 C4 N3 single 1.469 0.020
D42 N3 N19 single 1.410 0.020
D42 C5 C4 single 1.524 0.020
D42 H41 C4 single 1.092 0.020
D42 H42 C4 single 1.092 0.020
D42 N6 C5 single 1.469 0.020
D42 H51 C5 single 1.092 0.020
D42 H52 C5 single 1.092 0.020
D42 C15 N6 single 1.469 0.020
D42 H151 C15 single 1.059 0.020
D42 H152 C15 single 1.059 0.020
D42 H153 C15 single 1.059 0.020
D42 N19 C20 single 1.330 0.020
D42 H19 N19 single 1.010 0.020
D42 C20 N21 single 1.330 0.020
D42 O47 C20 double 1.220 0.020
D42 N21 C22 single 1.350 0.020
D42 H21 N21 single 1.010 0.020
D42 C22 C23 double 1.390 0.020
D42 C22 C27 single 1.490 0.020
D42 C23 C24 single 1.390 0.020
D42 H23 C23 single 1.083 0.020
D42 C24 C25 double 1.390 0.020
D42 H24 C24 single 1.083 0.020
D42 C25 C26 single 1.390 0.020
D42 H25 C25 single 1.083 0.020
D42 C26 C27 double 1.490 0.020
D42 C26 C31 single 1.390 0.020
D42 C27 C33 single 1.490 0.020
D42 C31 C32 single 1.390 0.020
D42 C31 N34 double 1.397 0.020
D42 C32 C33 single 1.490 0.020
D42 C36 C32 double 1.490 0.020
D42 C33 O50 double 1.285 0.020
D42 N34 N35 single 1.402 0.020
D42 N35 C36 single 1.340 0.020
D42 H35 N35 single 1.040 0.020
D42 C37 C36 single 1.490 0.020
D42 C37 S38 single 1.745 0.020
D42 C41 C37 double 1.490 0.020
D42 S38 C39 single 1.745 0.020
D42 C39 N40 double 1.350 0.020
D42 C46 C39 single 1.506 0.020
D42 N40 C41 single 1.350 0.020
D42 C42 C41 single 1.506 0.020
D42 H421 C42 single 1.059 0.020
D42 H422 C42 single 1.059 0.020
D42 H423 C42 single 1.059 0.020
D42 H461 C46 single 1.059 0.020
D42 H462 C46 single 1.059 0.020
D42 H463 C46 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
D42 O50 C33 C32 108.000 3.000
D42 O50 C33 C27 108.000 3.000
D42 C32 C33 C27 108.000 3.000
D42 C33 C32 C36 108.000 3.000
D42 C33 C32 C31 108.000 3.000
D42 C36 C32 C31 108.000 3.000
D42 C32 C36 C37 108.000 3.000
D42 C32 C36 N35 108.000 3.000
D42 C37 C36 N35 108.000 3.000
D42 C36 C37 C41 108.000 3.000
D42 C36 C37 S38 108.000 3.000
D42 C41 C37 S38 108.000 3.000
D42 C37 C41 C42 126.000 3.000
D42 C37 C41 N40 108.000 3.000
D42 C42 C41 N40 126.000 3.000
D42 C41 C42 H423 109.470 3.000
D42 C41 C42 H422 109.470 3.000
D42 C41 C42 H421 109.470 3.000
D42 H423 C42 H422 109.470 3.000
D42 H423 C42 H421 109.470 3.000
D42 H422 C42 H421 109.470 3.000
D42 C41 N40 C39 108.000 3.000
D42 N40 C39 C46 126.000 3.000
D42 N40 C39 S38 108.000 3.000
D42 C46 C39 S38 108.000 3.000
D42 C39 C46 H463 109.470 3.000
D42 C39 C46 H462 109.470 3.000
D42 C39 C46 H461 109.470 3.000
D42 H463 C46 H462 109.470 3.000
D42 H463 C46 H461 109.470 3.000
D42 H462 C46 H461 109.470 3.000
D42 C39 S38 C37 97.476 3.000
D42 C36 N35 H35 126.000 3.000
D42 C36 N35 N34 108.000 3.000
D42 H35 N35 N34 108.000 3.000
D42 N35 N34 C31 108.000 3.000
D42 N34 C31 C26 108.000 3.000
D42 N34 C31 C32 108.000 3.000
D42 C26 C31 C32 108.000 3.000
D42 C31 C26 C25 120.000 3.000
D42 C31 C26 C27 120.000 3.000
D42 C25 C26 C27 120.000 3.000
D42 C26 C25 H25 120.000 3.000
D42 C26 C25 C24 120.000 3.000
D42 H25 C25 C24 120.000 3.000
D42 C25 C24 H24 120.000 3.000
D42 C25 C24 C23 120.000 3.000
D42 H24 C24 C23 120.000 3.000
D42 C24 C23 H23 120.000 3.000
D42 C24 C23 C22 120.000 3.000
D42 H23 C23 C22 120.000 3.000
D42 C33 C27 C22 132.000 3.000
D42 C33 C27 C26 108.000 3.000
D42 C22 C27 C26 120.000 3.000
D42 C27 C22 N21 120.000 3.000
D42 C27 C22 C23 120.000 3.000
D42 N21 C22 C23 120.000 3.000
D42 C22 N21 H21 120.000 3.000
D42 C22 N21 C20 120.000 3.000
D42 H21 N21 C20 120.000 3.000
D42 N21 C20 O47 123.000 3.000
D42 N21 C20 N19 120.000 3.000
D42 O47 C20 N19 123.000 3.000
D42 C20 N19 H19 120.000 3.000
D42 C20 N19 N3 120.000 3.000
D42 H19 N19 N3 120.000 3.000
D42 N19 N3 C2 109.500 3.000
D42 N19 N3 C4 109.500 3.000
D42 C2 N3 C4 109.470 3.000
D42 N3 C2 H22 109.470 3.000
D42 N3 C2 H21A 109.470 3.000
D42 N3 C2 C1 109.470 3.000
D42 H22 C2 H21A 107.900 3.000
D42 H22 C2 C1 109.470 3.000
D42 H21A C2 C1 109.470 3.000
D42 N3 C4 H41 109.470 3.000
D42 N3 C4 H42 109.470 3.000
D42 N3 C4 C5 109.470 3.000
D42 H41 C4 H42 107.900 3.000
D42 H41 C4 C5 109.470 3.000
D42 H42 C4 C5 109.470 3.000
D42 C4 C5 H51 109.470 3.000
D42 C4 C5 H52 109.470 3.000
D42 C4 C5 N6 109.470 3.000
D42 H51 C5 H52 107.900 3.000
D42 H51 C5 N6 109.470 3.000
D42 H52 C5 N6 109.470 3.000
D42 C5 N6 C15 109.470 3.000
D42 C5 N6 C1 109.470 3.000
D42 C15 N6 C1 109.470 3.000
D42 N6 C15 H153 109.470 3.000
D42 N6 C15 H152 109.470 3.000
D42 N6 C15 H151 109.470 3.000
D42 H153 C15 H152 109.470 3.000
D42 H153 C15 H151 109.470 3.000
D42 H152 C15 H151 109.470 3.000
D42 N6 C1 H12 109.470 3.000
D42 N6 C1 H11 109.470 3.000
D42 N6 C1 C2 109.470 3.000
D42 H12 C1 H11 107.900 3.000
D42 H12 C1 C2 109.470 3.000
D42 H11 C1 C2 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
D42 CONST_1 O50 C33 C32 C36 0.000 0.000 0
D42 CONST_2 C33 C32 C36 N35 180.000 0.000 0
D42 CONST_3 C32 C36 C37 C41 180.000 0.000 0
D42 CONST_4 C36 C37 S38 C39 180.000 0.000 0
D42 CONST_5 C36 C37 C41 N40 180.000 0.000 0
D42 var_1 C37 C41 C42 H421 -90.588 20.000 1
D42 CONST_6 C37 C41 N40 C39 0.000 0.000 0
D42 CONST_7 C41 N40 C39 S38 0.000 0.000 0
D42 var_2 N40 C39 C46 H461 -89.994 20.000 1
D42 CONST_8 N40 C39 S38 C37 0.000 0.000 0
D42 CONST_9 C32 C36 N35 N34 0.000 0.000 0
D42 CONST_10 C36 N35 N34 C31 0.000 0.000 0
D42 CONST_11 N35 N34 C31 C26 180.000 0.000 0
D42 CONST_12 N34 C31 C32 C33 180.000 0.000 0
D42 CONST_13 N34 C31 C26 C25 0.000 0.000 0
D42 CONST_14 C31 C26 C27 C33 0.000 0.000 0
D42 CONST_15 C31 C26 C25 C24 180.000 0.000 0
D42 CONST_16 C26 C25 C24 C23 0.000 0.000 0
D42 CONST_17 C25 C24 C23 C22 0.000 0.000 0
D42 CONST_18 O50 C33 C27 C22 0.000 0.000 0
D42 CONST_19 C33 C27 C22 N21 0.000 0.000 0
D42 CONST_20 C27 C22 C23 C24 0.000 0.000 0
D42 var_3 C27 C22 N21 C20 152.194 20.000 1
D42 CONST_21 C22 N21 C20 N19 180.000 0.000 0
D42 CONST_22 N21 C20 N19 N3 0.000 0.000 0
D42 var_4 C20 N19 N3 C4 -122.145 20.000 1
D42 var_5 N19 N3 C2 C1 180.000 20.000 1
D42 var_6 N19 N3 C4 C5 180.000 20.000 1
D42 var_7 N3 C4 C5 N6 60.000 20.000 3
D42 var_8 C4 C5 N6 C1 -60.000 20.000 1
D42 var_9 C5 N6 C15 H151 60.007 20.000 1
D42 var_10 C5 N6 C1 C2 60.000 20.000 1
D42 var_11 N6 C1 C2 N3 -60.000 20.000 3
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
D42 chir_01 N3 C2 C4 N19 negativ
D42 chir_02 N6 C1 C5 C15 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
D42 plan-1 N19 0.020
D42 plan-1 N3 0.020
D42 plan-1 C20 0.020
D42 plan-1 H19 0.020
D42 plan-2 C20 0.020
D42 plan-2 N19 0.020
D42 plan-2 N21 0.020
D42 plan-2 O47 0.020
D42 plan-2 H19 0.020
D42 plan-2 H21 0.020
D42 plan-3 N21 0.020
D42 plan-3 C20 0.020
D42 plan-3 C22 0.020
D42 plan-3 H21 0.020
D42 plan-4 C22 0.020
D42 plan-4 N21 0.020
D42 plan-4 C23 0.020
D42 plan-4 C27 0.020
D42 plan-4 C24 0.020
D42 plan-4 C25 0.020
D42 plan-4 H23 0.020
D42 plan-4 H24 0.020
D42 plan-4 C26 0.020
D42 plan-4 H25 0.020
D42 plan-4 C31 0.020
D42 plan-4 C33 0.020
D42 plan-4 C32 0.020
D42 plan-4 N34 0.020
D42 plan-4 N35 0.020
D42 plan-4 C36 0.020
D42 plan-4 O50 0.020
D42 plan-4 H35 0.020
D42 plan-4 C37 0.020
D42 plan-4 H21 0.020
D42 plan-5 C37 0.020
D42 plan-5 C36 0.020
D42 plan-5 S38 0.020
D42 plan-5 C41 0.020
D42 plan-5 C39 0.020
D42 plan-5 N40 0.020
D42 plan-5 C46 0.020
D42 plan-5 C42 0.020
# ------------------------------------------------------
|
