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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
RA8 RA8 'N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[A' non-polymer 72 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RA8
#
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
RA8 O29 O OS 0.000 0.000 0.000 0.000
RA8 S26 S ST 0.000 -0.842 0.399 1.072
RA8 O15 O OS 0.000 -0.383 1.243 2.118
RA8 C27 C CH2 0.000 -1.813 -0.992 1.714
RA8 H271 H H 0.000 -2.299 -1.510 0.884
RA8 H272 H H 0.000 -2.573 -0.618 2.403
RA8 C30 C CR6 0.000 -0.902 -1.949 2.440
RA8 C35 C CR16 0.000 -0.303 -2.988 1.754
RA8 H35 H H 0.000 -0.491 -3.118 0.695
RA8 C34 C CR16 0.000 0.536 -3.863 2.418
RA8 H34 H H 0.000 1.010 -4.674 1.880
RA8 C33 C CR16 0.000 0.771 -3.701 3.772
RA8 H33 H H 0.000 1.427 -4.387 4.294
RA8 C32 C CR16 0.000 0.169 -2.664 4.459
RA8 H32 H H 0.000 0.352 -2.537 5.518
RA8 C31 C CR16 0.000 -0.668 -1.788 3.793
RA8 H31 H H 0.000 -1.140 -0.976 4.331
RA8 N25 N NH1 0.000 -1.980 1.335 0.317
RA8 H25 H H 0.000 -1.929 1.485 -0.681
RA8 C19 C CH1 0.000 -3.061 1.946 1.095
RA8 H19 H H 0.000 -2.751 2.033 2.146
RA8 C20 C CH2 0.000 -3.368 3.338 0.537
RA8 H201 H H 0.000 -4.212 3.769 1.080
RA8 H202 H H 0.000 -3.621 3.257 -0.522
RA8 C21 C CH1 0.000 -2.140 4.236 0.704
RA8 H21 H H 0.000 -1.266 3.750 0.248
RA8 C22 C CH3 0.000 -1.877 4.468 2.193
RA8 H223 H H 0.000 -1.701 3.539 2.671
RA8 H222 H H 0.000 -1.027 5.091 2.310
RA8 H221 H H 0.000 -2.719 4.936 2.633
RA8 C23 C CH3 0.000 -2.394 5.578 0.015
RA8 H233 H H 0.000 -2.577 5.419 -1.016
RA8 H232 H H 0.000 -3.237 6.047 0.453
RA8 H231 H H 0.000 -1.545 6.202 0.129
RA8 C18 C C 0.000 -4.294 1.086 1.004
RA8 O24 O O 0.000 -4.273 0.062 0.354
RA8 N16 N N 0.000 -5.421 1.452 1.646
RA8 C17 C CH2 0.000 -5.585 2.665 2.467
RA8 H171 H H 0.000 -5.855 3.531 1.859
RA8 H172 H H 0.000 -4.683 2.891 3.040
RA8 C14 C CH2 0.000 -6.746 2.332 3.438
RA8 H141 H H 0.000 -7.279 3.217 3.792
RA8 H142 H H 0.000 -6.433 1.731 4.295
RA8 C13 C CH2 0.000 -7.681 1.492 2.529
RA8 H131 H H 0.000 -8.325 2.113 1.902
RA8 H132 H H 0.000 -8.295 0.789 3.095
RA8 C11 C CH1 0.000 -6.691 0.712 1.638
RA8 H11 H H 0.000 -6.537 -0.296 2.047
RA8 C5 C C 0.000 -7.232 0.617 0.234
RA8 O12 O O 0.000 -6.615 1.109 -0.687
RA8 N10 N NH1 0.000 -8.398 -0.017 0.003
RA8 H10 H H 0.000 -8.910 -0.428 0.771
RA8 C9 C CH2 0.000 -8.923 -0.110 -1.362
RA8 H91 H H 0.000 -8.205 -0.639 -1.992
RA8 H92 H H 0.000 -9.083 0.895 -1.758
RA8 C8 C CH2 0.000 -10.250 -0.871 -1.347
RA8 H81 H H 0.000 -10.966 -0.342 -0.716
RA8 H82 H H 0.000 -10.088 -1.875 -0.949
RA8 C7 C CH2 0.000 -10.798 -0.969 -2.772
RA8 H71 H H 0.000 -10.080 -1.498 -3.402
RA8 H72 H H 0.000 -10.958 0.036 -3.169
RA8 C6 C CH2 0.000 -12.126 -1.730 -2.757
RA8 H61 H H 0.000 -12.842 -1.200 -2.126
RA8 H62 H H 0.000 -11.964 -2.734 -2.359
RA8 N4 N NH1 0.000 -12.650 -1.823 -4.122
RA8 HN4 H H 0.000 -12.137 -1.413 -4.889
RA8 C2 C C 0.000 -13.841 -2.469 -4.358
RA8 N3 N NH2 0.000 -14.333 -2.556 -5.638
RA8 HN32 H H 0.000 -15.214 -3.031 -5.827
RA8 HN31 H H 0.000 -13.826 -2.147 -6.421
RA8 N1 N N 0.000 -14.502 -2.998 -3.368
RA8 HN1 H H 0.000 -15.336 -3.452 -3.520
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
RA8 O29 n/a S26 START
RA8 S26 O29 N25 .
RA8 O15 S26 . .
RA8 C27 S26 C30 .
RA8 H271 C27 . .
RA8 H272 C27 . .
RA8 C30 C27 C35 .
RA8 C35 C30 C34 .
RA8 H35 C35 . .
RA8 C34 C35 C33 .
RA8 H34 C34 . .
RA8 C33 C34 C32 .
RA8 H33 C33 . .
RA8 C32 C33 C31 .
RA8 H32 C32 . .
RA8 C31 C32 H31 .
RA8 H31 C31 . .
RA8 N25 S26 C19 .
RA8 H25 N25 . .
RA8 C19 N25 C18 .
RA8 H19 C19 . .
RA8 C20 C19 C21 .
RA8 H201 C20 . .
RA8 H202 C20 . .
RA8 C21 C20 C23 .
RA8 H21 C21 . .
RA8 C22 C21 H221 .
RA8 H223 C22 . .
RA8 H222 C22 . .
RA8 H221 C22 . .
RA8 C23 C21 H231 .
RA8 H233 C23 . .
RA8 H232 C23 . .
RA8 H231 C23 . .
RA8 C18 C19 N16 .
RA8 O24 C18 . .
RA8 N16 C18 C17 .
RA8 C17 N16 C14 .
RA8 H171 C17 . .
RA8 H172 C17 . .
RA8 C14 C17 C13 .
RA8 H141 C14 . .
RA8 H142 C14 . .
RA8 C13 C14 C11 .
RA8 H131 C13 . .
RA8 H132 C13 . .
RA8 C11 C13 C5 .
RA8 H11 C11 . .
RA8 C5 C11 N10 .
RA8 O12 C5 . .
RA8 N10 C5 C9 .
RA8 H10 N10 . .
RA8 C9 N10 C8 .
RA8 H91 C9 . .
RA8 H92 C9 . .
RA8 C8 C9 C7 .
RA8 H81 C8 . .
RA8 H82 C8 . .
RA8 C7 C8 C6 .
RA8 H71 C7 . .
RA8 H72 C7 . .
RA8 C6 C7 N4 .
RA8 H61 C6 . .
RA8 H62 C6 . .
RA8 N4 C6 C2 .
RA8 HN4 N4 . .
RA8 C2 N4 N1 .
RA8 N3 C2 HN31 .
RA8 HN32 N3 . .
RA8 HN31 N3 . .
RA8 N1 C2 HN1 .
RA8 HN1 N1 . END
RA8 C11 N16 . ADD
RA8 C30 C31 . 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
RA8 N1 C2 double 1.260 0.020
RA8 HN1 N1 single 0.954 0.020
RA8 N3 C2 single 1.332 0.020
RA8 C2 N4 single 1.330 0.020
RA8 HN31 N3 single 1.010 0.020
RA8 HN32 N3 single 1.010 0.020
RA8 N4 C6 single 1.450 0.020
RA8 HN4 N4 single 1.010 0.020
RA8 C6 C7 single 1.524 0.020
RA8 H61 C6 single 1.092 0.020
RA8 H62 C6 single 1.092 0.020
RA8 C7 C8 single 1.524 0.020
RA8 H71 C7 single 1.092 0.020
RA8 H72 C7 single 1.092 0.020
RA8 C8 C9 single 1.524 0.020
RA8 H81 C8 single 1.092 0.020
RA8 H82 C8 single 1.092 0.020
RA8 C9 N10 single 1.450 0.020
RA8 H91 C9 single 1.092 0.020
RA8 H92 C9 single 1.092 0.020
RA8 N10 C5 single 1.330 0.020
RA8 H10 N10 single 1.010 0.020
RA8 O12 C5 double 1.220 0.020
RA8 C5 C11 single 1.500 0.020
RA8 C11 N16 single 1.455 0.020
RA8 C11 C13 single 1.524 0.020
RA8 H11 C11 single 1.099 0.020
RA8 N16 C18 single 1.330 0.020
RA8 C17 N16 single 1.455 0.020
RA8 O24 C18 double 1.220 0.020
RA8 C18 C19 single 1.500 0.020
RA8 C19 N25 single 1.450 0.020
RA8 C20 C19 single 1.524 0.020
RA8 H19 C19 single 1.099 0.020
RA8 N25 S26 single 1.600 0.020
RA8 H25 N25 single 1.010 0.020
RA8 O15 S26 double 1.436 0.020
RA8 S26 O29 double 1.436 0.020
RA8 C27 S26 single 1.662 0.020
RA8 C30 C27 single 1.511 0.020
RA8 H271 C27 single 1.092 0.020
RA8 H272 C27 single 1.092 0.020
RA8 C21 C20 single 1.524 0.020
RA8 H201 C20 single 1.092 0.020
RA8 H202 C20 single 1.092 0.020
RA8 C23 C21 single 1.524 0.020
RA8 C22 C21 single 1.524 0.020
RA8 H21 C21 single 1.099 0.020
RA8 H231 C23 single 1.059 0.020
RA8 H232 C23 single 1.059 0.020
RA8 H233 C23 single 1.059 0.020
RA8 H221 C22 single 1.059 0.020
RA8 H222 C22 single 1.059 0.020
RA8 H223 C22 single 1.059 0.020
RA8 C14 C17 single 1.524 0.020
RA8 H171 C17 single 1.092 0.020
RA8 H172 C17 single 1.092 0.020
RA8 C13 C14 single 1.524 0.020
RA8 H131 C13 single 1.092 0.020
RA8 H132 C13 single 1.092 0.020
RA8 H141 C14 single 1.092 0.020
RA8 H142 C14 single 1.092 0.020
RA8 C30 C31 double 1.390 0.020
RA8 C35 C30 single 1.390 0.020
RA8 C31 C32 single 1.390 0.020
RA8 H31 C31 single 1.083 0.020
RA8 C32 C33 double 1.390 0.020
RA8 H32 C32 single 1.083 0.020
RA8 C33 C34 single 1.390 0.020
RA8 H33 C33 single 1.083 0.020
RA8 C34 C35 double 1.390 0.020
RA8 H34 C34 single 1.083 0.020
RA8 H35 C35 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
RA8 O29 S26 O15 109.500 3.000
RA8 O29 S26 C27 109.500 3.000
RA8 O29 S26 N25 109.500 3.000
RA8 O15 S26 C27 109.500 3.000
RA8 O15 S26 N25 109.500 3.000
RA8 C27 S26 N25 109.500 3.000
RA8 S26 C27 H271 109.500 3.000
RA8 S26 C27 H272 109.500 3.000
RA8 S26 C27 C30 109.500 3.000
RA8 H271 C27 H272 107.900 3.000
RA8 H271 C27 C30 109.470 3.000
RA8 H272 C27 C30 109.470 3.000
RA8 C27 C30 C35 120.000 3.000
RA8 C27 C30 C31 120.000 3.000
RA8 C35 C30 C31 120.000 3.000
RA8 C30 C35 H35 120.000 3.000
RA8 C30 C35 C34 120.000 3.000
RA8 H35 C35 C34 120.000 3.000
RA8 C35 C34 H34 120.000 3.000
RA8 C35 C34 C33 120.000 3.000
RA8 H34 C34 C33 120.000 3.000
RA8 C34 C33 H33 120.000 3.000
RA8 C34 C33 C32 120.000 3.000
RA8 H33 C33 C32 120.000 3.000
RA8 C33 C32 H32 120.000 3.000
RA8 C33 C32 C31 120.000 3.000
RA8 H32 C32 C31 120.000 3.000
RA8 C32 C31 H31 120.000 3.000
RA8 C32 C31 C30 120.000 3.000
RA8 H31 C31 C30 120.000 3.000
RA8 S26 N25 H25 120.000 3.000
RA8 S26 N25 C19 120.000 3.000
RA8 H25 N25 C19 118.500 3.000
RA8 N25 C19 H19 108.550 3.000
RA8 N25 C19 C20 110.000 3.000
RA8 N25 C19 C18 111.600 3.000
RA8 H19 C19 C20 108.340 3.000
RA8 H19 C19 C18 108.810 3.000
RA8 C20 C19 C18 109.470 3.000
RA8 C19 C20 H201 109.470 3.000
RA8 C19 C20 H202 109.470 3.000
RA8 C19 C20 C21 111.000 3.000
RA8 H201 C20 H202 107.900 3.000
RA8 H201 C20 C21 109.470 3.000
RA8 H202 C20 C21 109.470 3.000
RA8 C20 C21 H21 108.340 3.000
RA8 C20 C21 C22 111.000 3.000
RA8 C20 C21 C23 111.000 3.000
RA8 H21 C21 C22 108.340 3.000
RA8 H21 C21 C23 108.340 3.000
RA8 C22 C21 C23 111.000 3.000
RA8 C21 C22 H223 109.470 3.000
RA8 C21 C22 H222 109.470 3.000
RA8 C21 C22 H221 109.470 3.000
RA8 H223 C22 H222 109.470 3.000
RA8 H223 C22 H221 109.470 3.000
RA8 H222 C22 H221 109.470 3.000
RA8 C21 C23 H233 109.470 3.000
RA8 C21 C23 H232 109.470 3.000
RA8 C21 C23 H231 109.470 3.000
RA8 H233 C23 H232 109.470 3.000
RA8 H233 C23 H231 109.470 3.000
RA8 H232 C23 H231 109.470 3.000
RA8 C19 C18 O24 120.500 3.000
RA8 C19 C18 N16 116.500 3.000
RA8 O24 C18 N16 123.000 3.000
RA8 C18 N16 C17 127.000 3.000
RA8 C18 N16 C11 121.000 3.000
RA8 C17 N16 C11 112.000 3.000
RA8 N16 C17 H171 109.470 3.000
RA8 N16 C17 H172 109.470 3.000
RA8 N16 C17 C14 105.000 3.000
RA8 H171 C17 H172 107.900 3.000
RA8 H171 C17 C14 109.470 3.000
RA8 H172 C17 C14 109.470 3.000
RA8 C17 C14 H141 109.470 3.000
RA8 C17 C14 H142 109.470 3.000
RA8 C17 C14 C13 111.000 3.000
RA8 H141 C14 H142 107.900 3.000
RA8 H141 C14 C13 109.470 3.000
RA8 H142 C14 C13 109.470 3.000
RA8 C14 C13 H131 109.470 3.000
RA8 C14 C13 H132 109.470 3.000
RA8 C14 C13 C11 111.000 3.000
RA8 H131 C13 H132 107.900 3.000
RA8 H131 C13 C11 109.470 3.000
RA8 H132 C13 C11 109.470 3.000
RA8 C13 C11 H11 108.340 3.000
RA8 C13 C11 C5 109.470 3.000
RA8 C13 C11 N16 105.000 3.000
RA8 H11 C11 C5 108.810 3.000
RA8 H11 C11 N16 109.470 3.000
RA8 C5 C11 N16 111.600 3.000
RA8 C11 C5 O12 120.500 3.000
RA8 C11 C5 N10 116.500 3.000
RA8 O12 C5 N10 123.000 3.000
RA8 C5 N10 H10 120.000 3.000
RA8 C5 N10 C9 121.500 3.000
RA8 H10 N10 C9 118.500 3.000
RA8 N10 C9 H91 109.470 3.000
RA8 N10 C9 H92 109.470 3.000
RA8 N10 C9 C8 112.000 3.000
RA8 H91 C9 H92 107.900 3.000
RA8 H91 C9 C8 109.470 3.000
RA8 H92 C9 C8 109.470 3.000
RA8 C9 C8 H81 109.470 3.000
RA8 C9 C8 H82 109.470 3.000
RA8 C9 C8 C7 111.000 3.000
RA8 H81 C8 H82 107.900 3.000
RA8 H81 C8 C7 109.470 3.000
RA8 H82 C8 C7 109.470 3.000
RA8 C8 C7 H71 109.470 3.000
RA8 C8 C7 H72 109.470 3.000
RA8 C8 C7 C6 111.000 3.000
RA8 H71 C7 H72 107.900 3.000
RA8 H71 C7 C6 109.470 3.000
RA8 H72 C7 C6 109.470 3.000
RA8 C7 C6 H61 109.470 3.000
RA8 C7 C6 H62 109.470 3.000
RA8 C7 C6 N4 112.000 3.000
RA8 H61 C6 H62 107.900 3.000
RA8 H61 C6 N4 109.470 3.000
RA8 H62 C6 N4 109.470 3.000
RA8 C6 N4 HN4 118.500 3.000
RA8 C6 N4 C2 121.500 3.000
RA8 HN4 N4 C2 120.000 3.000
RA8 N4 C2 N3 120.000 3.000
RA8 N4 C2 N1 120.000 3.000
RA8 N3 C2 N1 120.000 3.000
RA8 C2 N3 HN32 120.000 3.000
RA8 C2 N3 HN31 120.000 3.000
RA8 HN32 N3 HN31 120.000 3.000
RA8 C2 N1 HN1 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
RA8 var_1 O29 S26 C27 C30 70.236 20.000 1
RA8 var_2 S26 C27 C30 C35 -90.191 20.000 2
RA8 CONST_1 C27 C30 C31 C32 180.000 0.000 0
RA8 CONST_2 C27 C30 C35 C34 180.000 0.000 0
RA8 CONST_3 C30 C35 C34 C33 0.000 0.000 0
RA8 CONST_4 C35 C34 C33 C32 0.000 0.000 0
RA8 CONST_5 C34 C33 C32 C31 0.000 0.000 0
RA8 CONST_6 C33 C32 C31 C30 0.000 0.000 0
RA8 var_3 O29 S26 N25 C19 179.662 20.000 1
RA8 var_4 S26 N25 C19 C18 -97.052 20.000 3
RA8 var_5 N25 C19 C20 C21 -63.227 20.000 3
RA8 var_6 C19 C20 C21 C23 174.065 20.000 3
RA8 var_7 C20 C21 C22 H221 -59.946 20.000 3
RA8 var_8 C20 C21 C23 H231 179.982 20.000 3
RA8 var_9 N25 C19 C18 N16 179.981 20.000 3
RA8 CONST_7 C19 C18 N16 C17 0.000 0.000 0
RA8 var_10 C18 N16 C17 C14 -150.000 20.000 1
RA8 var_11 N16 C17 C14 C13 -30.000 20.000 3
RA8 var_12 C17 C14 C13 C11 30.000 20.000 3
RA8 var_13 C14 C13 C11 C5 -150.000 20.000 3
RA8 var_14 C13 C11 N16 C18 180.000 20.000 3
RA8 var_15 C13 C11 C5 N10 -61.541 20.000 3
RA8 CONST_8 C11 C5 N10 C9 180.000 0.000 0
RA8 var_16 C5 N10 C9 C8 -179.955 20.000 3
RA8 var_17 N10 C9 C8 C7 -179.993 20.000 3
RA8 var_18 C9 C8 C7 C6 -179.978 20.000 3
RA8 var_19 C8 C7 C6 N4 -179.996 20.000 3
RA8 var_20 C7 C6 N4 C2 -179.990 20.000 3
RA8 CONST_9 C6 N4 C2 N1 0.000 0.000 0
RA8 CONST_10 N4 C2 N3 HN31 0.000 0.000 0
RA8 CONST_11 N4 C2 N1 HN1 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
RA8 chir_01 C11 C5 N16 C13 negativ
RA8 chir_02 C19 C18 N25 C20 negativ
RA8 chir_03 S26 N25 O15 O29 positiv
RA8 chir_04 C21 C20 C23 C22 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
RA8 plan-1 N1 0.020
RA8 plan-1 C2 0.020
RA8 plan-1 HN1 0.020
RA8 plan-1 N3 0.020
RA8 plan-1 N4 0.020
RA8 plan-1 HN32 0.020
RA8 plan-1 HN31 0.020
RA8 plan-1 HN4 0.020
RA8 plan-2 N3 0.020
RA8 plan-2 C2 0.020
RA8 plan-2 HN31 0.020
RA8 plan-2 HN32 0.020
RA8 plan-3 N4 0.020
RA8 plan-3 C2 0.020
RA8 plan-3 C6 0.020
RA8 plan-3 HN4 0.020
RA8 plan-4 N10 0.020
RA8 plan-4 C9 0.020
RA8 plan-4 C5 0.020
RA8 plan-4 H10 0.020
RA8 plan-5 C5 0.020
RA8 plan-5 N10 0.020
RA8 plan-5 O12 0.020
RA8 plan-5 C11 0.020
RA8 plan-5 H10 0.020
RA8 plan-6 N16 0.020
RA8 plan-6 C11 0.020
RA8 plan-6 C18 0.020
RA8 plan-6 C17 0.020
RA8 plan-7 C18 0.020
RA8 plan-7 N16 0.020
RA8 plan-7 O24 0.020
RA8 plan-7 C19 0.020
RA8 plan-8 N25 0.020
RA8 plan-8 C19 0.020
RA8 plan-8 S26 0.020
RA8 plan-8 H25 0.020
RA8 plan-9 C30 0.020
RA8 plan-9 C27 0.020
RA8 plan-9 C31 0.020
RA8 plan-9 C35 0.020
RA8 plan-9 C32 0.020
RA8 plan-9 C33 0.020
RA8 plan-9 C34 0.020
RA8 plan-9 H31 0.020
RA8 plan-9 H32 0.020
RA8 plan-9 H33 0.020
RA8 plan-9 H34 0.020
RA8 plan-9 H35 0.020
# ------------------------------------------------------
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