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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
SBX SBX '"1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3' non-polymer 74 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SBX
#
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
SBX O4 O O 0.000 0.000 0.000 0.000
SBX C9 C C 0.000 -0.996 0.024 0.683
SBX C10 C CT 0.000 -0.965 -0.538 2.080
SBX C13 C CH3 0.000 -1.981 -1.677 2.194
SBX H133 H H 0.000 -1.960 -2.073 3.177
SBX H132 H H 0.000 -2.951 -1.308 1.984
SBX H131 H H 0.000 -1.736 -2.440 1.502
SBX C14 C CH3 0.000 -1.319 0.562 3.080
SBX H143 H H 0.000 -2.289 0.932 2.871
SBX H142 H H 0.000 -1.297 0.168 4.063
SBX H141 H H 0.000 -0.616 1.351 3.002
SBX C11 C CH2 0.000 0.435 -1.073 2.385
SBX H111 H H 0.000 1.160 -0.260 2.302
SBX H112 H H 0.000 0.687 -1.858 1.670
SBX C12 C CH3 0.000 0.467 -1.643 3.804
SBX H123 H H 0.000 0.222 -0.882 4.500
SBX H122 H H 0.000 -0.237 -2.432 3.887
SBX H121 H H 0.000 1.436 -2.015 4.017
SBX C8 C C 0.000 -2.257 0.608 0.143
SBX O3 O O 0.000 -3.284 0.532 0.782
SBX N7 N N 0.000 -2.254 1.224 -1.057
SBX C6 C CH2 0.000 -1.081 1.988 -1.504
SBX H61 H H 0.000 -0.262 1.857 -0.793
SBX H62 H H 0.000 -1.335 3.048 -1.573
SBX C5 C CH2 0.000 -0.652 1.472 -2.881
SBX H51 H H 0.000 -0.307 0.440 -2.792
SBX H52 H H 0.000 0.159 2.094 -3.266
SBX C4 C CH2 0.000 -1.844 1.533 -3.838
SBX H41 H H 0.000 -1.532 1.191 -4.827
SBX H42 H H 0.000 -2.201 2.563 -3.907
SBX C3 C CH2 0.000 -2.967 0.635 -3.315
SBX H32 H H 0.000 -2.602 -0.391 -3.226
SBX H31 H H 0.000 -3.809 0.662 -4.011
SBX C2 C CH1 0.000 -3.421 1.136 -1.945
SBX H2 H H 0.000 -3.876 2.131 -2.051
SBX C1 C C 0.000 -4.432 0.180 -1.367
SBX O1 O O -0.500 -4.049 -0.808 -0.702
SBX O2 O O2 -0.500 -5.654 0.375 -1.551
SBX C15 C CH1 0.000 -6.715 -0.532 -1.008
SBX H15 H H 0.000 -6.305 -1.549 -0.937
SBX C24 C CH1 0.000 -7.114 -0.067 0.394
SBX H24 H H 0.000 -7.851 -0.765 0.816
SBX C29 C CH2 0.000 -7.726 1.333 0.312
SBX H291 H H 0.000 -8.610 1.307 -0.328
SBX H292 H H 0.000 -6.994 2.026 -0.108
SBX C28 C CH2 0.000 -8.123 1.798 1.714
SBX H281 H H 0.000 -8.857 1.105 2.131
SBX H282 H H 0.000 -8.561 2.797 1.654
SBX C27 C CH2 0.000 -6.886 1.835 2.611
SBX H271 H H 0.000 -7.171 2.168 3.611
SBX H272 H H 0.000 -6.154 2.530 2.192
SBX C26 C CH2 0.000 -6.274 0.435 2.693
SBX H261 H H 0.000 -7.006 -0.257 3.113
SBX H262 H H 0.000 -5.390 0.462 3.334
SBX C25 C CH2 0.000 -5.875 -0.031 1.290
SBX H252 H H 0.000 -5.438 -1.030 1.350
SBX H251 H H 0.000 -5.142 0.662 0.872
SBX C16 C CH2 0.000 -7.955 -0.568 -1.905
SBX H161 H H 0.000 -8.391 0.432 -1.962
SBX H162 H H 0.000 -8.688 -1.260 -1.485
SBX C17 C CH2 0.000 -7.556 -1.034 -3.306
SBX H171 H H 0.000 -7.119 -2.033 -3.246
SBX H172 H H 0.000 -6.823 -0.341 -3.724
SBX C18 C CR6 0.000 -8.777 -1.069 -4.188
SBX C23 C CR16 0.000 -9.533 -2.223 -4.278
SBX H23 H H 0.000 -9.245 -3.103 -3.715
SBX C22 C CR16 0.000 -10.655 -2.255 -5.084
SBX H22 H H 0.000 -11.251 -3.157 -5.148
SBX C21 C CR16 0.000 -11.016 -1.135 -5.809
SBX H21 H H 0.000 -11.894 -1.160 -6.443
SBX C20 C CR16 0.000 -10.257 0.018 -5.725
SBX H20 H H 0.000 -10.539 0.895 -6.294
SBX C19 C CR16 0.000 -9.138 0.050 -4.914
SBX H19 H H 0.000 -8.543 0.953 -4.848
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
SBX O4 n/a C9 START
SBX C9 O4 C8 .
SBX C10 C9 C11 .
SBX C13 C10 H131 .
SBX H133 C13 . .
SBX H132 C13 . .
SBX H131 C13 . .
SBX C14 C10 H141 .
SBX H143 C14 . .
SBX H142 C14 . .
SBX H141 C14 . .
SBX C11 C10 C12 .
SBX H111 C11 . .
SBX H112 C11 . .
SBX C12 C11 H121 .
SBX H123 C12 . .
SBX H122 C12 . .
SBX H121 C12 . .
SBX C8 C9 N7 .
SBX O3 C8 . .
SBX N7 C8 C2 .
SBX C6 N7 C5 .
SBX H61 C6 . .
SBX H62 C6 . .
SBX C5 C6 C4 .
SBX H51 C5 . .
SBX H52 C5 . .
SBX C4 C5 C3 .
SBX H41 C4 . .
SBX H42 C4 . .
SBX C3 C4 H31 .
SBX H32 C3 . .
SBX H31 C3 . .
SBX C2 N7 C1 .
SBX H2 C2 . .
SBX C1 C2 O2 .
SBX O1 C1 . .
SBX O2 C1 C15 .
SBX C15 O2 C16 .
SBX H15 C15 . .
SBX C24 C15 C29 .
SBX H24 C24 . .
SBX C29 C24 C28 .
SBX H291 C29 . .
SBX H292 C29 . .
SBX C28 C29 C27 .
SBX H281 C28 . .
SBX H282 C28 . .
SBX C27 C28 C26 .
SBX H271 C27 . .
SBX H272 C27 . .
SBX C26 C27 C25 .
SBX H261 C26 . .
SBX H262 C26 . .
SBX C25 C26 H251 .
SBX H252 C25 . .
SBX H251 C25 . .
SBX C16 C15 C17 .
SBX H161 C16 . .
SBX H162 C16 . .
SBX C17 C16 C18 .
SBX H171 C17 . .
SBX H172 C17 . .
SBX C18 C17 C23 .
SBX C23 C18 C22 .
SBX H23 C23 . .
SBX C22 C23 C21 .
SBX H22 C22 . .
SBX C21 C22 C20 .
SBX H21 C21 . .
SBX C20 C21 C19 .
SBX H20 C20 . .
SBX C19 C20 H19 .
SBX H19 C19 . END
SBX C2 C3 . ADD
SBX C18 C19 . ADD
SBX C24 C25 . 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
SBX C1 C2 single 1.500 0.020
SBX O1 C1 deloc 1.220 0.020
SBX O2 C1 deloc 1.454 0.020
SBX C2 C3 single 1.524 0.020
SBX C2 N7 single 1.455 0.020
SBX H2 C2 single 1.099 0.020
SBX C3 C4 single 1.524 0.020
SBX H31 C3 single 1.092 0.020
SBX H32 C3 single 1.092 0.020
SBX C4 C5 single 1.524 0.020
SBX H41 C4 single 1.092 0.020
SBX H42 C4 single 1.092 0.020
SBX C5 C6 single 1.524 0.020
SBX H51 C5 single 1.092 0.020
SBX H52 C5 single 1.092 0.020
SBX C6 N7 single 1.455 0.020
SBX H61 C6 single 1.092 0.020
SBX H62 C6 single 1.092 0.020
SBX N7 C8 single 1.330 0.020
SBX C15 O2 single 1.426 0.020
SBX O3 C8 double 1.220 0.020
SBX C8 C9 single 1.460 0.020
SBX C9 O4 double 1.220 0.020
SBX C10 C9 single 1.507 0.020
SBX C11 C10 single 1.524 0.020
SBX C13 C10 single 1.524 0.020
SBX C14 C10 single 1.524 0.020
SBX C12 C11 single 1.513 0.020
SBX H111 C11 single 1.092 0.020
SBX H112 C11 single 1.092 0.020
SBX H121 C12 single 1.059 0.020
SBX H122 C12 single 1.059 0.020
SBX H123 C12 single 1.059 0.020
SBX H131 C13 single 1.059 0.020
SBX H132 C13 single 1.059 0.020
SBX H133 C13 single 1.059 0.020
SBX H141 C14 single 1.059 0.020
SBX H142 C14 single 1.059 0.020
SBX H143 C14 single 1.059 0.020
SBX C16 C15 single 1.524 0.020
SBX C24 C15 single 1.524 0.020
SBX H15 C15 single 1.099 0.020
SBX C17 C16 single 1.524 0.020
SBX H161 C16 single 1.092 0.020
SBX H162 C16 single 1.092 0.020
SBX C18 C17 single 1.511 0.020
SBX H171 C17 single 1.092 0.020
SBX H172 C17 single 1.092 0.020
SBX C18 C19 double 1.390 0.020
SBX C23 C18 single 1.390 0.020
SBX C19 C20 single 1.390 0.020
SBX H19 C19 single 1.083 0.020
SBX C20 C21 double 1.390 0.020
SBX H20 C20 single 1.083 0.020
SBX C21 C22 single 1.390 0.020
SBX H21 C21 single 1.083 0.020
SBX C22 C23 double 1.390 0.020
SBX H22 C22 single 1.083 0.020
SBX H23 C23 single 1.083 0.020
SBX C24 C25 single 1.524 0.020
SBX C29 C24 single 1.524 0.020
SBX H24 C24 single 1.099 0.020
SBX C25 C26 single 1.524 0.020
SBX H251 C25 single 1.092 0.020
SBX H252 C25 single 1.092 0.020
SBX C26 C27 single 1.524 0.020
SBX H261 C26 single 1.092 0.020
SBX H262 C26 single 1.092 0.020
SBX C27 C28 single 1.524 0.020
SBX H271 C27 single 1.092 0.020
SBX H272 C27 single 1.092 0.020
SBX C28 C29 single 1.524 0.020
SBX H281 C28 single 1.092 0.020
SBX H282 C28 single 1.092 0.020
SBX H291 C29 single 1.092 0.020
SBX H292 C29 single 1.092 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
SBX O4 C9 C10 120.500 3.000
SBX O4 C9 C8 120.500 3.000
SBX C10 C9 C8 120.000 3.000
SBX C9 C10 C13 109.470 3.000
SBX C9 C10 C14 109.470 3.000
SBX C9 C10 C11 109.470 3.000
SBX C13 C10 C14 111.000 3.000
SBX C13 C10 C11 111.000 3.000
SBX C14 C10 C11 111.000 3.000
SBX C10 C13 H133 109.470 3.000
SBX C10 C13 H132 109.470 3.000
SBX C10 C13 H131 109.470 3.000
SBX H133 C13 H132 109.470 3.000
SBX H133 C13 H131 109.470 3.000
SBX H132 C13 H131 109.470 3.000
SBX C10 C14 H143 109.470 3.000
SBX C10 C14 H142 109.470 3.000
SBX C10 C14 H141 109.470 3.000
SBX H143 C14 H142 109.470 3.000
SBX H143 C14 H141 109.470 3.000
SBX H142 C14 H141 109.470 3.000
SBX C10 C11 H111 109.470 3.000
SBX C10 C11 H112 109.470 3.000
SBX C10 C11 C12 111.000 3.000
SBX H111 C11 H112 107.900 3.000
SBX H111 C11 C12 109.470 3.000
SBX H112 C11 C12 109.470 3.000
SBX C11 C12 H123 109.470 3.000
SBX C11 C12 H122 109.470 3.000
SBX C11 C12 H121 109.470 3.000
SBX H123 C12 H122 109.470 3.000
SBX H123 C12 H121 109.470 3.000
SBX H122 C12 H121 109.470 3.000
SBX C9 C8 O3 120.500 3.000
SBX C9 C8 N7 116.500 3.000
SBX O3 C8 N7 123.000 3.000
SBX C8 N7 C6 127.000 3.000
SBX C8 N7 C2 121.000 3.000
SBX C6 N7 C2 112.000 3.000
SBX N7 C6 H61 109.470 3.000
SBX N7 C6 H62 109.470 3.000
SBX N7 C6 C5 105.000 3.000
SBX H61 C6 H62 107.900 3.000
SBX H61 C6 C5 109.470 3.000
SBX H62 C6 C5 109.470 3.000
SBX C6 C5 H51 109.470 3.000
SBX C6 C5 H52 109.470 3.000
SBX C6 C5 C4 111.000 3.000
SBX H51 C5 H52 107.900 3.000
SBX H51 C5 C4 109.470 3.000
SBX H52 C5 C4 109.470 3.000
SBX C5 C4 H41 109.470 3.000
SBX C5 C4 H42 109.470 3.000
SBX C5 C4 C3 111.000 3.000
SBX H41 C4 H42 107.900 3.000
SBX H41 C4 C3 109.470 3.000
SBX H42 C4 C3 109.470 3.000
SBX C4 C3 H32 109.470 3.000
SBX C4 C3 H31 109.470 3.000
SBX C4 C3 C2 111.000 3.000
SBX H32 C3 H31 107.900 3.000
SBX H32 C3 C2 109.470 3.000
SBX H31 C3 C2 109.470 3.000
SBX N7 C2 H2 109.470 3.000
SBX N7 C2 C1 111.600 3.000
SBX N7 C2 C3 105.000 3.000
SBX H2 C2 C1 108.810 3.000
SBX H2 C2 C3 108.340 3.000
SBX C1 C2 C3 109.470 3.000
SBX C2 C1 O1 120.500 3.000
SBX C2 C1 O2 120.000 3.000
SBX O1 C1 O2 119.000 3.000
SBX C1 O2 C15 111.800 3.000
SBX O2 C15 H15 109.470 3.000
SBX O2 C15 C24 109.470 3.000
SBX O2 C15 C16 109.470 3.000
SBX H15 C15 C24 108.340 3.000
SBX H15 C15 C16 108.340 3.000
SBX C24 C15 C16 111.000 3.000
SBX C15 C24 H24 108.340 3.000
SBX C15 C24 C29 111.000 3.000
SBX C15 C24 C25 111.000 3.000
SBX H24 C24 C29 108.340 3.000
SBX H24 C24 C25 108.340 3.000
SBX C29 C24 C25 109.470 3.000
SBX C24 C29 H291 109.470 3.000
SBX C24 C29 H292 109.470 3.000
SBX C24 C29 C28 111.000 3.000
SBX H291 C29 H292 107.900 3.000
SBX H291 C29 C28 109.470 3.000
SBX H292 C29 C28 109.470 3.000
SBX C29 C28 H281 109.470 3.000
SBX C29 C28 H282 109.470 3.000
SBX C29 C28 C27 111.000 3.000
SBX H281 C28 H282 107.900 3.000
SBX H281 C28 C27 109.470 3.000
SBX H282 C28 C27 109.470 3.000
SBX C28 C27 H271 109.470 3.000
SBX C28 C27 H272 109.470 3.000
SBX C28 C27 C26 111.000 3.000
SBX H271 C27 H272 107.900 3.000
SBX H271 C27 C26 109.470 3.000
SBX H272 C27 C26 109.470 3.000
SBX C27 C26 H261 109.470 3.000
SBX C27 C26 H262 109.470 3.000
SBX C27 C26 C25 111.000 3.000
SBX H261 C26 H262 107.900 3.000
SBX H261 C26 C25 109.470 3.000
SBX H262 C26 C25 109.470 3.000
SBX C26 C25 H252 109.470 3.000
SBX C26 C25 H251 109.470 3.000
SBX C26 C25 C24 111.000 3.000
SBX H252 C25 H251 107.900 3.000
SBX H252 C25 C24 109.470 3.000
SBX H251 C25 C24 109.470 3.000
SBX C15 C16 H161 109.470 3.000
SBX C15 C16 H162 109.470 3.000
SBX C15 C16 C17 111.000 3.000
SBX H161 C16 H162 107.900 3.000
SBX H161 C16 C17 109.470 3.000
SBX H162 C16 C17 109.470 3.000
SBX C16 C17 H171 109.470 3.000
SBX C16 C17 H172 109.470 3.000
SBX C16 C17 C18 109.470 3.000
SBX H171 C17 H172 107.900 3.000
SBX H171 C17 C18 109.470 3.000
SBX H172 C17 C18 109.470 3.000
SBX C17 C18 C23 120.000 3.000
SBX C17 C18 C19 120.000 3.000
SBX C23 C18 C19 120.000 3.000
SBX C18 C23 H23 120.000 3.000
SBX C18 C23 C22 120.000 3.000
SBX H23 C23 C22 120.000 3.000
SBX C23 C22 H22 120.000 3.000
SBX C23 C22 C21 120.000 3.000
SBX H22 C22 C21 120.000 3.000
SBX C22 C21 H21 120.000 3.000
SBX C22 C21 C20 120.000 3.000
SBX H21 C21 C20 120.000 3.000
SBX C21 C20 H20 120.000 3.000
SBX C21 C20 C19 120.000 3.000
SBX H20 C20 C19 120.000 3.000
SBX C20 C19 H19 120.000 3.000
SBX C20 C19 C18 120.000 3.000
SBX H19 C19 C18 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
SBX var_1 O4 C9 C10 C11 -0.010 20.000 1
SBX var_2 C9 C10 C13 H131 60.036 20.000 1
SBX var_3 C9 C10 C14 H141 -60.002 20.000 1
SBX var_4 C9 C10 C11 C12 179.985 20.000 1
SBX var_5 C10 C11 C12 H121 179.994 20.000 3
SBX var_6 O4 C9 C8 N7 -6.320 20.000 1
SBX CONST_1 C9 C8 N7 C2 180.000 0.000 0
SBX var_7 C8 N7 C6 C5 120.000 20.000 1
SBX var_8 N7 C6 C5 C4 60.000 20.000 3
SBX var_9 C6 C5 C4 C3 -60.000 20.000 3
SBX var_10 C5 C4 C3 C2 60.000 20.000 3
SBX var_11 C8 N7 C2 C1 0.000 20.000 3
SBX var_12 N7 C2 C3 C4 -60.000 20.000 3
SBX var_13 N7 C2 C1 O2 147.394 20.000 3
SBX var_14 C2 C1 O2 C15 -179.998 20.000 1
SBX var_15 C1 O2 C15 C16 -149.423 20.000 1
SBX var_16 O2 C15 C24 C29 63.224 20.000 3
SBX var_17 C15 C24 C25 C26 180.000 20.000 3
SBX var_18 C15 C24 C29 C28 180.000 20.000 3
SBX var_19 C24 C29 C28 C27 60.000 20.000 3
SBX var_20 C29 C28 C27 C26 -60.000 20.000 3
SBX var_21 C28 C27 C26 C25 60.000 20.000 3
SBX var_22 C27 C26 C25 C24 -60.000 20.000 3
SBX var_23 O2 C15 C16 C17 58.405 20.000 3
SBX var_24 C15 C16 C17 C18 179.991 20.000 3
SBX var_25 C16 C17 C18 C23 -90.315 20.000 2
SBX CONST_2 C17 C18 C19 C20 180.000 0.000 0
SBX CONST_3 C17 C18 C23 C22 180.000 0.000 0
SBX CONST_4 C18 C23 C22 C21 0.000 0.000 0
SBX CONST_5 C23 C22 C21 C20 0.000 0.000 0
SBX CONST_6 C22 C21 C20 C19 0.000 0.000 0
SBX CONST_7 C21 C20 C19 C18 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
SBX chir_01 C2 C1 C3 N7 positiv
SBX chir_02 C10 C9 C11 C13 positiv
SBX chir_03 C15 O2 C16 C24 positiv
SBX chir_04 C24 C15 C25 C29 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
SBX plan-1 C1 0.020
SBX plan-1 C2 0.020
SBX plan-1 O1 0.020
SBX plan-1 O2 0.020
SBX plan-2 N7 0.020
SBX plan-2 C2 0.020
SBX plan-2 C6 0.020
SBX plan-2 C8 0.020
SBX plan-3 C8 0.020
SBX plan-3 N7 0.020
SBX plan-3 O3 0.020
SBX plan-3 C9 0.020
SBX plan-4 C9 0.020
SBX plan-4 C8 0.020
SBX plan-4 O4 0.020
SBX plan-4 C10 0.020
SBX plan-5 C18 0.020
SBX plan-5 C17 0.020
SBX plan-5 C19 0.020
SBX plan-5 C23 0.020
SBX plan-5 C20 0.020
SBX plan-5 C21 0.020
SBX plan-5 C22 0.020
SBX plan-5 H19 0.020
SBX plan-5 H20 0.020
SBX plan-5 H21 0.020
SBX plan-5 H22 0.020
SBX plan-5 H23 0.020
# ------------------------------------------------------
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