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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
C01 C01 '(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3' non-polymer 61 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C01
#
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
C01 O61 O OC -0.500 0.000 0.000 0.000
C01 C39 C C 0.000 -1.017 0.606 -0.403
C01 O60 O OC -0.500 -1.054 1.856 -0.375
C01 C37 C CH1 0.000 -2.200 -0.170 -0.924
C01 H37 H H 0.000 -2.488 -0.935 -0.190
C01 C38 C CR6 0.000 -1.830 -0.835 -2.225
C01 C44 C CR16 0.000 -1.840 -0.109 -3.400
C01 H44 H H 0.000 -2.116 0.939 -3.387
C01 C43 C CR16 0.000 -1.497 -0.718 -4.593
C01 H43 H H 0.000 -1.499 -0.147 -5.513
C01 C42 C CR6 0.000 -1.152 -2.056 -4.611
C01 C49 C CH1 0.000 -0.782 -2.722 -5.911
C01 H49 H H 0.000 -0.541 -3.778 -5.726
C01 C54 C CH3 0.000 0.435 -2.019 -6.515
C01 H543 H H 0.000 0.697 -2.486 -7.429
C01 H542 H H 0.000 0.204 -1.001 -6.694
C01 H541 H H 0.000 1.251 -2.081 -5.842
C01 C50 C CH3 0.000 -1.959 -2.631 -6.884
C01 H503 H H 0.000 -2.193 -1.613 -7.063
C01 H502 H H 0.000 -1.700 -3.098 -7.799
C01 H501 H H 0.000 -2.803 -3.117 -6.467
C01 C41 C CR16 0.000 -1.147 -2.785 -3.436
C01 H41 H H 0.000 -0.878 -3.834 -3.450
C01 C40 C CR16 0.000 -1.486 -2.174 -2.243
C01 H40 H H 0.000 -1.482 -2.744 -1.322
C01 O36 O O2 0.000 -3.296 0.721 -1.139
C01 C2 C CR6 0.000 -4.084 0.647 -0.036
C01 C3 C CR6 0.000 -4.683 -0.554 0.302
C01 C16 C CH2 0.000 -4.467 -1.774 -0.555
C01 H161 H H 0.000 -4.628 -2.672 0.044
C01 H162 H H 0.000 -3.444 -1.772 -0.938
C01 C17 C CH2 0.000 -5.451 -1.757 -1.726
C01 H171 H H 0.000 -5.340 -0.822 -2.280
C01 H172 H H 0.000 -6.471 -1.833 -1.344
C01 C20 C CH3 0.000 -5.163 -2.938 -2.653
C01 H203 H H 0.000 -4.148 -2.911 -2.960
C01 H202 H H 0.000 -5.350 -3.847 -2.141
C01 H201 H H 0.000 -5.789 -2.882 -3.507
C01 C4 C CR56 0.000 -5.489 -0.629 1.432
C01 O8 O O2 0.000 -6.187 -1.640 1.988
C01 N9 N NR5 0.000 -6.850 -1.180 3.149
C01 C11 C CH3 0.000 -7.705 -1.991 4.019
C01 H113 H H 0.000 -7.372 -2.995 3.997
C01 H112 H H 0.000 -7.648 -1.619 5.007
C01 H111 H H 0.000 -8.703 -1.939 3.674
C01 C10 C CR5 0.000 -6.567 0.128 3.324
C01 O15 O O 0.000 -6.969 0.845 4.223
C01 C5 C CR56 0.000 -5.680 0.518 2.219
C01 C6 C CR16 0.000 -5.063 1.720 1.866
C01 H6 H H 0.000 -5.211 2.604 2.473
C01 C1 C CR6 0.000 -4.274 1.779 0.754
C01 C26 C CH2 0.000 -3.610 3.077 0.376
C01 H261 H H 0.000 -2.701 2.868 -0.193
C01 H262 H H 0.000 -3.352 3.630 1.281
C01 C27 C CH2 0.000 -4.568 3.911 -0.478
C01 H271 H H 0.000 -5.509 4.046 0.059
C01 H272 H H 0.000 -4.759 3.393 -1.421
C01 C30 C CH3 0.000 -3.940 5.276 -0.763
C01 H303 H H 0.000 -4.602 5.857 -1.355
C01 H302 H H 0.000 -3.754 5.781 0.150
C01 H301 H H 0.000 -3.026 5.147 -1.285
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
C01 O61 n/a C39 START
C01 C39 O61 C37 .
C01 O60 C39 . .
C01 C37 C39 O36 .
C01 H37 C37 . .
C01 C38 C37 C44 .
C01 C44 C38 C43 .
C01 H44 C44 . .
C01 C43 C44 C42 .
C01 H43 C43 . .
C01 C42 C43 C41 .
C01 C49 C42 C50 .
C01 H49 C49 . .
C01 C54 C49 H541 .
C01 H543 C54 . .
C01 H542 C54 . .
C01 H541 C54 . .
C01 C50 C49 H501 .
C01 H503 C50 . .
C01 H502 C50 . .
C01 H501 C50 . .
C01 C41 C42 C40 .
C01 H41 C41 . .
C01 C40 C41 H40 .
C01 H40 C40 . .
C01 O36 C37 C2 .
C01 C2 O36 C3 .
C01 C3 C2 C4 .
C01 C16 C3 C17 .
C01 H161 C16 . .
C01 H162 C16 . .
C01 C17 C16 C20 .
C01 H171 C17 . .
C01 H172 C17 . .
C01 C20 C17 H201 .
C01 H203 C20 . .
C01 H202 C20 . .
C01 H201 C20 . .
C01 C4 C3 O8 .
C01 O8 C4 N9 .
C01 N9 O8 C10 .
C01 C11 N9 H111 .
C01 H113 C11 . .
C01 H112 C11 . .
C01 H111 C11 . .
C01 C10 N9 C5 .
C01 O15 C10 . .
C01 C5 C10 C6 .
C01 C6 C5 C1 .
C01 H6 C6 . .
C01 C1 C6 C26 .
C01 C26 C1 C27 .
C01 H261 C26 . .
C01 H262 C26 . .
C01 C27 C26 C30 .
C01 H271 C27 . .
C01 H272 C27 . .
C01 C30 C27 H301 .
C01 H303 C30 . .
C01 H302 C30 . .
C01 H301 C30 . END
C01 C1 C2 . ADD
C01 C4 C5 . ADD
C01 C38 C40 . 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
C01 C1 C2 single 1.487 0.020
C01 C1 C6 double 1.390 0.020
C01 C26 C1 single 1.511 0.020
C01 C3 C2 double 1.487 0.020
C01 C2 O36 single 1.370 0.020
C01 C4 C3 single 1.490 0.020
C01 C16 C3 single 1.511 0.020
C01 C4 C5 double 1.490 0.020
C01 O8 C4 single 1.329 0.020
C01 C6 C5 single 1.390 0.020
C01 C5 C10 single 1.490 0.020
C01 H6 C6 single 1.083 0.020
C01 N9 O8 single 1.335 0.020
C01 C10 N9 single 1.337 0.020
C01 C11 N9 single 1.485 0.020
C01 O15 C10 double 1.285 0.020
C01 H111 C11 single 1.059 0.020
C01 H112 C11 single 1.059 0.020
C01 H113 C11 single 1.059 0.020
C01 C17 C16 single 1.524 0.020
C01 H161 C16 single 1.092 0.020
C01 H162 C16 single 1.092 0.020
C01 C20 C17 single 1.513 0.020
C01 H171 C17 single 1.092 0.020
C01 H172 C17 single 1.092 0.020
C01 H201 C20 single 1.059 0.020
C01 H202 C20 single 1.059 0.020
C01 H203 C20 single 1.059 0.020
C01 C27 C26 single 1.524 0.020
C01 H261 C26 single 1.092 0.020
C01 H262 C26 single 1.092 0.020
C01 C30 C27 single 1.513 0.020
C01 H271 C27 single 1.092 0.020
C01 H272 C27 single 1.092 0.020
C01 H301 C30 single 1.059 0.020
C01 H302 C30 single 1.059 0.020
C01 H303 C30 single 1.059 0.020
C01 O36 C37 single 1.426 0.020
C01 C38 C37 single 1.480 0.020
C01 C37 C39 single 1.500 0.020
C01 H37 C37 single 1.099 0.020
C01 C38 C40 double 1.390 0.020
C01 C44 C38 single 1.390 0.020
C01 O60 C39 deloc 1.250 0.020
C01 C39 O61 deloc 1.250 0.020
C01 C40 C41 single 1.390 0.020
C01 H40 C40 single 1.083 0.020
C01 C41 C42 double 1.390 0.020
C01 H41 C41 single 1.083 0.020
C01 C42 C43 single 1.390 0.020
C01 C49 C42 single 1.480 0.020
C01 C43 C44 double 1.390 0.020
C01 H43 C43 single 1.083 0.020
C01 H44 C44 single 1.083 0.020
C01 C50 C49 single 1.524 0.020
C01 C54 C49 single 1.524 0.020
C01 H49 C49 single 1.099 0.020
C01 H501 C50 single 1.059 0.020
C01 H502 C50 single 1.059 0.020
C01 H503 C50 single 1.059 0.020
C01 H541 C54 single 1.059 0.020
C01 H542 C54 single 1.059 0.020
C01 H543 C54 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
C01 O61 C39 O60 123.000 3.000
C01 O61 C39 C37 118.500 3.000
C01 O60 C39 C37 118.500 3.000
C01 C39 C37 H37 108.810 3.000
C01 C39 C37 C38 109.500 3.000
C01 C39 C37 O36 109.470 3.000
C01 H37 C37 C38 109.470 3.000
C01 H37 C37 O36 109.470 3.000
C01 C38 C37 O36 109.470 3.000
C01 C37 C38 C44 120.000 3.000
C01 C37 C38 C40 120.000 3.000
C01 C44 C38 C40 120.000 3.000
C01 C38 C44 H44 120.000 3.000
C01 C38 C44 C43 120.000 3.000
C01 H44 C44 C43 120.000 3.000
C01 C44 C43 H43 120.000 3.000
C01 C44 C43 C42 120.000 3.000
C01 H43 C43 C42 120.000 3.000
C01 C43 C42 C49 120.000 3.000
C01 C43 C42 C41 120.000 3.000
C01 C49 C42 C41 120.000 3.000
C01 C42 C49 H49 109.470 3.000
C01 C42 C49 C54 109.470 3.000
C01 C42 C49 C50 109.470 3.000
C01 H49 C49 C54 108.340 3.000
C01 H49 C49 C50 108.340 3.000
C01 C54 C49 C50 111.000 3.000
C01 C49 C54 H543 109.470 3.000
C01 C49 C54 H542 109.470 3.000
C01 C49 C54 H541 109.470 3.000
C01 H543 C54 H542 109.470 3.000
C01 H543 C54 H541 109.470 3.000
C01 H542 C54 H541 109.470 3.000
C01 C49 C50 H503 109.470 3.000
C01 C49 C50 H502 109.470 3.000
C01 C49 C50 H501 109.470 3.000
C01 H503 C50 H502 109.470 3.000
C01 H503 C50 H501 109.470 3.000
C01 H502 C50 H501 109.470 3.000
C01 C42 C41 H41 120.000 3.000
C01 C42 C41 C40 120.000 3.000
C01 H41 C41 C40 120.000 3.000
C01 C41 C40 H40 120.000 3.000
C01 C41 C40 C38 120.000 3.000
C01 H40 C40 C38 120.000 3.000
C01 C37 O36 C2 120.000 3.000
C01 O36 C2 C3 120.000 3.000
C01 O36 C2 C1 120.000 3.000
C01 C3 C2 C1 120.000 3.000
C01 C2 C3 C16 120.000 3.000
C01 C2 C3 C4 120.000 3.000
C01 C16 C3 C4 120.000 3.000
C01 C3 C16 H161 109.470 3.000
C01 C3 C16 H162 109.470 3.000
C01 C3 C16 C17 109.470 3.000
C01 H161 C16 H162 107.900 3.000
C01 H161 C16 C17 109.470 3.000
C01 H162 C16 C17 109.470 3.000
C01 C16 C17 H171 109.470 3.000
C01 C16 C17 H172 109.470 3.000
C01 C16 C17 C20 111.000 3.000
C01 H171 C17 H172 107.900 3.000
C01 H171 C17 C20 109.470 3.000
C01 H172 C17 C20 109.470 3.000
C01 C17 C20 H203 109.470 3.000
C01 C17 C20 H202 109.470 3.000
C01 C17 C20 H201 109.470 3.000
C01 H203 C20 H202 109.470 3.000
C01 H203 C20 H201 109.470 3.000
C01 H202 C20 H201 109.470 3.000
C01 C3 C4 O8 120.000 3.000
C01 C3 C4 C5 120.000 3.000
C01 O8 C4 C5 120.000 3.000
C01 C4 O8 N9 120.000 3.000
C01 O8 N9 C11 108.000 3.000
C01 O8 N9 C10 108.000 3.000
C01 C11 N9 C10 126.000 3.000
C01 N9 C11 H113 109.470 3.000
C01 N9 C11 H112 109.470 3.000
C01 N9 C11 H111 109.470 3.000
C01 H113 C11 H112 109.470 3.000
C01 H113 C11 H111 109.470 3.000
C01 H112 C11 H111 109.470 3.000
C01 N9 C10 O15 108.000 3.000
C01 N9 C10 C5 108.000 3.000
C01 O15 C10 C5 108.000 3.000
C01 C10 C5 C6 126.000 3.000
C01 C10 C5 C4 108.000 3.000
C01 C6 C5 C4 120.000 3.000
C01 C5 C6 H6 120.000 3.000
C01 C5 C6 C1 120.000 3.000
C01 H6 C6 C1 120.000 3.000
C01 C6 C1 C26 120.000 3.000
C01 C6 C1 C2 120.000 3.000
C01 C26 C1 C2 120.000 3.000
C01 C1 C26 H261 109.470 3.000
C01 C1 C26 H262 109.470 3.000
C01 C1 C26 C27 109.470 3.000
C01 H261 C26 H262 107.900 3.000
C01 H261 C26 C27 109.470 3.000
C01 H262 C26 C27 109.470 3.000
C01 C26 C27 H271 109.470 3.000
C01 C26 C27 H272 109.470 3.000
C01 C26 C27 C30 111.000 3.000
C01 H271 C27 H272 107.900 3.000
C01 H271 C27 C30 109.470 3.000
C01 H272 C27 C30 109.470 3.000
C01 C27 C30 H303 109.470 3.000
C01 C27 C30 H302 109.470 3.000
C01 C27 C30 H301 109.470 3.000
C01 H303 C30 H302 109.470 3.000
C01 H303 C30 H301 109.470 3.000
C01 H302 C30 H301 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
C01 var_1 O61 C39 C37 O36 171.695 20.000 3
C01 var_2 C39 C37 C38 C44 -80.265 20.000 1
C01 CONST_1 C37 C38 C40 C41 180.000 0.000 0
C01 CONST_2 C37 C38 C44 C43 180.000 0.000 0
C01 CONST_3 C38 C44 C43 C42 0.000 0.000 0
C01 CONST_4 C44 C43 C42 C41 0.000 0.000 0
C01 var_3 C43 C42 C49 C50 -59.982 20.000 1
C01 var_4 C42 C49 C54 H541 59.964 20.000 3
C01 var_5 C42 C49 C50 H501 -59.998 20.000 3
C01 CONST_5 C43 C42 C41 C40 0.000 0.000 0
C01 CONST_6 C42 C41 C40 C38 0.000 0.000 0
C01 var_6 C39 C37 O36 C2 -96.729 20.000 1
C01 var_7 C37 O36 C2 C3 -62.094 20.000 1
C01 CONST_7 O36 C2 C3 C4 180.000 0.000 0
C01 var_8 C2 C3 C16 C17 -83.953 20.000 2
C01 var_9 C3 C16 C17 C20 175.798 20.000 3
C01 var_10 C16 C17 C20 H201 -175.223 20.000 3
C01 CONST_8 C2 C3 C4 O8 180.000 0.000 0
C01 CONST_9 C3 C4 C5 C10 180.000 0.000 0
C01 CONST_10 C3 C4 O8 N9 180.000 0.000 0
C01 CONST_11 C4 O8 N9 C10 0.000 0.000 0
C01 var_11 O8 N9 C11 H111 -89.966 20.000 1
C01 CONST_12 O8 N9 C10 C5 0.000 0.000 0
C01 CONST_13 N9 C10 C5 C6 180.000 0.000 0
C01 CONST_14 C10 C5 C6 C1 180.000 0.000 0
C01 CONST_15 C5 C6 C1 C26 180.000 0.000 0
C01 CONST_16 C6 C1 C2 O36 180.000 0.000 0
C01 var_12 C6 C1 C26 C27 -86.503 20.000 2
C01 var_13 C1 C26 C27 C30 175.247 20.000 3
C01 var_14 C26 C27 C30 H301 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
C01 chir_01 C37 O36 C38 C39 negativ
C01 chir_02 C49 C42 C50 C54 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
C01 plan-1 C1 0.020
C01 plan-1 C2 0.020
C01 plan-1 C6 0.020
C01 plan-1 C26 0.020
C01 plan-1 C3 0.020
C01 plan-1 O36 0.020
C01 plan-1 C4 0.020
C01 plan-1 C16 0.020
C01 plan-1 C5 0.020
C01 plan-1 O8 0.020
C01 plan-1 N9 0.020
C01 plan-1 C10 0.020
C01 plan-1 H6 0.020
C01 plan-1 C11 0.020
C01 plan-1 O15 0.020
C01 plan-2 C38 0.020
C01 plan-2 C37 0.020
C01 plan-2 C40 0.020
C01 plan-2 C44 0.020
C01 plan-2 C41 0.020
C01 plan-2 C42 0.020
C01 plan-2 C43 0.020
C01 plan-2 H40 0.020
C01 plan-2 H41 0.020
C01 plan-2 C49 0.020
C01 plan-2 H43 0.020
C01 plan-2 H44 0.020
C01 plan-3 C39 0.020
C01 plan-3 C37 0.020
C01 plan-3 O60 0.020
C01 plan-3 O61 0.020
# ------------------------------------------------------
|
