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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
AMY AMY 'ANTIMYCIN ' non-polymer 76 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMY
#
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
AMY O7 O O -0.500 0.000 0.000 0.000
AMY C20 C C 0.000 -1.215 0.259 0.145
AMY O4 O O2 -0.500 -1.720 1.140 -0.585
AMY C11 C CH1 0.000 -3.166 1.470 -0.650
AMY H11 H H 0.000 -3.716 0.718 -0.066
AMY C27 C CH3 0.000 -3.664 1.410 -2.094
AMY H273 H H 0.000 -4.710 1.574 -2.115
AMY H272 H H 0.000 -3.179 2.158 -2.667
AMY H271 H H 0.000 -3.448 0.458 -2.504
AMY C12 C CH1 0.000 -3.480 2.840 -0.073
AMY H12 H H 0.000 -4.560 3.022 -0.161
AMY C13 C CH1 0.000 -3.101 2.842 1.398
AMY H13 H H 0.000 -2.050 2.544 1.519
AMY C15 C CH2 0.000 -3.330 4.229 2.000
AMY H151 H H 0.000 -4.377 4.513 1.872
AMY H152 H H 0.000 -2.693 4.956 1.492
AMY C16 C CH2 0.000 -2.987 4.201 3.491
AMY H161 H H 0.000 -1.940 3.916 3.618
AMY H162 H H 0.000 -3.624 3.473 3.997
AMY C17 C CH2 0.000 -3.215 5.589 4.093
AMY H171 H H 0.000 -4.262 5.873 3.965
AMY H172 H H 0.000 -2.578 6.315 3.585
AMY C18 C CH2 0.000 -2.872 5.560 5.584
AMY H181 H H 0.000 -1.825 5.274 5.710
AMY H182 H H 0.000 -3.510 4.833 6.090
AMY C19 C CH3 0.000 -3.099 6.948 6.186
AMY H193 H H 0.000 -2.481 7.656 5.695
AMY H192 H H 0.000 -4.115 7.227 6.065
AMY H191 H H 0.000 -2.862 6.932 7.219
AMY C14 C C 0.000 -4.003 1.838 2.055
AMY O6 O O -0.500 -5.228 2.081 2.117
AMY O8 O O2 -0.500 -2.748 3.894 -0.849
AMY C21 C C 0.000 -3.231 4.459 -1.855
AMY C22 C CH2 0.000 -2.436 5.510 -2.585
AMY H221 H H 0.000 -1.504 5.073 -2.948
AMY H222 H H 0.000 -2.209 6.332 -1.902
AMY C23 C CH1 0.000 -3.249 6.037 -3.768
AMY H23 H H 0.000 -4.187 6.477 -3.400
AMY C25 C CH3 0.000 -3.567 4.885 -4.722
AMY H253 H H 0.000 -4.127 4.145 -4.211
AMY H252 H H 0.000 -4.129 5.249 -5.543
AMY H251 H H 0.000 -2.663 4.459 -5.076
AMY C24 C CH3 0.000 -2.441 7.104 -4.509
AMY H243 H H 0.000 -2.220 7.903 -3.849
AMY H242 H H 0.000 -1.537 6.680 -4.864
AMY H241 H H 0.000 -3.004 7.469 -5.328
AMY O9 O O -0.500 -4.376 4.152 -2.256
AMY C9 C CH1 0.000 -1.972 -0.498 1.175
AMY H9 H H 0.000 -2.947 -0.777 0.752
AMY C10 C CH1 0.000 -2.209 0.236 2.467
AMY H10 H H 0.000 -1.506 1.079 2.520
AMY C26 C CH3 0.000 -1.922 -0.707 3.636
AMY H263 H H 0.000 -2.619 -1.505 3.627
AMY H262 H H 0.000 -0.941 -1.095 3.545
AMY H261 H H 0.000 -2.007 -0.176 4.549
AMY O5 O O2 -0.500 -3.577 0.768 2.544
AMY N2 N NH1 0.000 -1.234 -1.727 1.477
AMY HN2 H H 0.000 -0.268 -1.677 1.766
AMY C7 C C 0.000 -1.844 -2.924 1.369
AMY O3 O O 0.000 -3.007 -2.983 1.021
AMY C6 C CR6 0.000 -1.102 -4.162 1.674
AMY C1 C CR6 0.000 -1.734 -5.406 1.567
AMY O1 O OH1 0.000 -3.032 -5.480 1.180
AMY HO1 H H 0.000 -3.603 -5.446 1.959
AMY C5 C CR16 0.000 0.236 -4.098 2.073
AMY H5 H H 0.000 0.730 -3.138 2.160
AMY C4 C CR16 0.000 0.927 -5.255 2.356
AMY H4 H H 0.000 1.964 -5.201 2.666
AMY C3 C CR16 0.000 0.305 -6.487 2.247
AMY H3 H H 0.000 0.856 -7.392 2.473
AMY C2 C CR6 0.000 -1.021 -6.568 1.851
AMY N1 N NH1 0.000 -1.644 -7.818 1.742
AMY HN1 H H 0.000 -2.342 -7.974 1.028
AMY C8 C C1 0.000 -1.313 -8.813 2.588
AMY H8 H H 0.000 -1.724 -9.798 2.448
AMY O2 O O 0.000 -0.553 -8.598 3.508
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
AMY O7 n/a C20 START
AMY C20 O7 C9 .
AMY O4 C20 C11 .
AMY C11 O4 C12 .
AMY H11 C11 . .
AMY C27 C11 H271 .
AMY H273 C27 . .
AMY H272 C27 . .
AMY H271 C27 . .
AMY C12 C11 O8 .
AMY H12 C12 . .
AMY C13 C12 C14 .
AMY H13 C13 . .
AMY C15 C13 C16 .
AMY H151 C15 . .
AMY H152 C15 . .
AMY C16 C15 C17 .
AMY H161 C16 . .
AMY H162 C16 . .
AMY C17 C16 C18 .
AMY H171 C17 . .
AMY H172 C17 . .
AMY C18 C17 C19 .
AMY H181 C18 . .
AMY H182 C18 . .
AMY C19 C18 H191 .
AMY H193 C19 . .
AMY H192 C19 . .
AMY H191 C19 . .
AMY C14 C13 O6 .
AMY O6 C14 . .
AMY O8 C12 C21 .
AMY C21 O8 O9 .
AMY C22 C21 C23 .
AMY H221 C22 . .
AMY H222 C22 . .
AMY C23 C22 C24 .
AMY H23 C23 . .
AMY C25 C23 H251 .
AMY H253 C25 . .
AMY H252 C25 . .
AMY H251 C25 . .
AMY C24 C23 H241 .
AMY H243 C24 . .
AMY H242 C24 . .
AMY H241 C24 . .
AMY O9 C21 . .
AMY C9 C20 N2 .
AMY H9 C9 . .
AMY C10 C9 O5 .
AMY H10 C10 . .
AMY C26 C10 H261 .
AMY H263 C26 . .
AMY H262 C26 . .
AMY H261 C26 . .
AMY O5 C10 . .
AMY N2 C9 C7 .
AMY HN2 N2 . .
AMY C7 N2 C6 .
AMY O3 C7 . .
AMY C6 C7 C5 .
AMY C1 C6 O1 .
AMY O1 C1 HO1 .
AMY HO1 O1 . .
AMY C5 C6 C4 .
AMY H5 C5 . .
AMY C4 C5 C3 .
AMY H4 C4 . .
AMY C3 C4 C2 .
AMY H3 C3 . .
AMY C2 C3 N1 .
AMY N1 C2 C8 .
AMY HN1 N1 . .
AMY C8 N1 O2 .
AMY H8 C8 . .
AMY O2 C8 . END
AMY C1 C2 . ADD
AMY O5 C14 . 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
AMY C1 C2 double 1.487 0.020
AMY C1 C6 single 1.487 0.020
AMY O1 C1 single 1.362 0.020
AMY C2 C3 single 1.390 0.020
AMY N1 C2 single 1.350 0.020
AMY C3 C4 double 1.390 0.020
AMY H3 C3 single 1.083 0.020
AMY C5 C6 double 1.390 0.020
AMY C4 C5 single 1.390 0.020
AMY H5 C5 single 1.083 0.020
AMY O5 C14 deloc 1.454 0.020
AMY O5 C10 single 1.426 0.020
AMY C6 C7 single 1.500 0.020
AMY C7 N2 single 1.330 0.020
AMY O3 C7 double 1.220 0.020
AMY C8 N1 single 1.330 0.020
AMY O2 C8 double 1.220 0.020
AMY H8 C8 single 1.077 0.020
AMY N2 C9 single 1.450 0.020
AMY C10 C9 single 1.524 0.020
AMY C9 C20 single 1.500 0.020
AMY H9 C9 single 1.099 0.020
AMY O9 C21 deloc 1.220 0.020
AMY C12 C11 single 1.524 0.020
AMY C11 O4 single 1.426 0.020
AMY C27 C11 single 1.524 0.020
AMY H11 C11 single 1.099 0.020
AMY C13 C12 single 1.524 0.020
AMY O8 C12 single 1.426 0.020
AMY H12 C12 single 1.099 0.020
AMY C14 C13 single 1.500 0.020
AMY C15 C13 single 1.524 0.020
AMY H13 C13 single 1.099 0.020
AMY O6 C14 deloc 1.220 0.020
AMY H4 C4 single 1.083 0.020
AMY HN1 N1 single 1.010 0.020
AMY HN2 N2 single 1.010 0.020
AMY HO1 O1 single 0.967 0.020
AMY C26 C10 single 1.524 0.020
AMY H10 C10 single 1.099 0.020
AMY O4 C20 deloc 1.454 0.020
AMY C16 C15 single 1.524 0.020
AMY H151 C15 single 1.092 0.020
AMY H152 C15 single 1.092 0.020
AMY C17 C16 single 1.524 0.020
AMY H161 C16 single 1.092 0.020
AMY H162 C16 single 1.092 0.020
AMY C18 C17 single 1.524 0.020
AMY H171 C17 single 1.092 0.020
AMY H172 C17 single 1.092 0.020
AMY C19 C18 single 1.513 0.020
AMY H181 C18 single 1.092 0.020
AMY H182 C18 single 1.092 0.020
AMY H191 C19 single 1.059 0.020
AMY H192 C19 single 1.059 0.020
AMY H193 C19 single 1.059 0.020
AMY C20 O7 deloc 1.220 0.020
AMY C21 O8 deloc 1.454 0.020
AMY C22 C21 single 1.510 0.020
AMY C23 C22 single 1.524 0.020
AMY H221 C22 single 1.092 0.020
AMY H222 C22 single 1.092 0.020
AMY C24 C23 single 1.524 0.020
AMY C25 C23 single 1.524 0.020
AMY H23 C23 single 1.099 0.020
AMY H241 C24 single 1.059 0.020
AMY H242 C24 single 1.059 0.020
AMY H243 C24 single 1.059 0.020
AMY H251 C25 single 1.059 0.020
AMY H252 C25 single 1.059 0.020
AMY H253 C25 single 1.059 0.020
AMY H261 C26 single 1.059 0.020
AMY H262 C26 single 1.059 0.020
AMY H263 C26 single 1.059 0.020
AMY H271 C27 single 1.059 0.020
AMY H272 C27 single 1.059 0.020
AMY H273 C27 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
AMY O7 C20 O4 119.000 3.000
AMY O7 C20 C9 120.500 3.000
AMY O4 C20 C9 120.000 3.000
AMY C20 O4 C11 111.800 3.000
AMY O4 C11 H11 109.470 3.000
AMY O4 C11 C27 109.470 3.000
AMY O4 C11 C12 109.470 3.000
AMY H11 C11 C27 108.340 3.000
AMY H11 C11 C12 108.340 3.000
AMY C27 C11 C12 111.000 3.000
AMY C11 C27 H273 109.470 3.000
AMY C11 C27 H272 109.470 3.000
AMY C11 C27 H271 109.470 3.000
AMY H273 C27 H272 109.470 3.000
AMY H273 C27 H271 109.470 3.000
AMY H272 C27 H271 109.470 3.000
AMY C11 C12 H12 108.340 3.000
AMY C11 C12 C13 111.000 3.000
AMY C11 C12 O8 109.470 3.000
AMY H12 C12 C13 108.340 3.000
AMY H12 C12 O8 109.470 3.000
AMY C13 C12 O8 109.470 3.000
AMY C12 C13 H13 108.340 3.000
AMY C12 C13 C15 111.000 3.000
AMY C12 C13 C14 109.470 3.000
AMY H13 C13 C15 108.340 3.000
AMY H13 C13 C14 108.810 3.000
AMY C15 C13 C14 109.470 3.000
AMY C13 C15 H151 109.470 3.000
AMY C13 C15 H152 109.470 3.000
AMY C13 C15 C16 111.000 3.000
AMY H151 C15 H152 107.900 3.000
AMY H151 C15 C16 109.470 3.000
AMY H152 C15 C16 109.470 3.000
AMY C15 C16 H161 109.470 3.000
AMY C15 C16 H162 109.470 3.000
AMY C15 C16 C17 111.000 3.000
AMY H161 C16 H162 107.900 3.000
AMY H161 C16 C17 109.470 3.000
AMY H162 C16 C17 109.470 3.000
AMY C16 C17 H171 109.470 3.000
AMY C16 C17 H172 109.470 3.000
AMY C16 C17 C18 111.000 3.000
AMY H171 C17 H172 107.900 3.000
AMY H171 C17 C18 109.470 3.000
AMY H172 C17 C18 109.470 3.000
AMY C17 C18 H181 109.470 3.000
AMY C17 C18 H182 109.470 3.000
AMY C17 C18 C19 111.000 3.000
AMY H181 C18 H182 107.900 3.000
AMY H181 C18 C19 109.470 3.000
AMY H182 C18 C19 109.470 3.000
AMY C18 C19 H193 109.470 3.000
AMY C18 C19 H192 109.470 3.000
AMY C18 C19 H191 109.470 3.000
AMY H193 C19 H192 109.470 3.000
AMY H193 C19 H191 109.470 3.000
AMY H192 C19 H191 109.470 3.000
AMY C13 C14 O6 120.500 3.000
AMY C13 C14 O5 120.000 3.000
AMY O6 C14 O5 119.000 3.000
AMY C12 O8 C21 111.800 3.000
AMY O8 C21 C22 120.000 3.000
AMY O8 C21 O9 119.000 3.000
AMY C22 C21 O9 120.500 3.000
AMY C21 C22 H221 109.470 3.000
AMY C21 C22 H222 109.470 3.000
AMY C21 C22 C23 109.470 3.000
AMY H221 C22 H222 107.900 3.000
AMY H221 C22 C23 109.470 3.000
AMY H222 C22 C23 109.470 3.000
AMY C22 C23 H23 108.340 3.000
AMY C22 C23 C25 111.000 3.000
AMY C22 C23 C24 111.000 3.000
AMY H23 C23 C25 108.340 3.000
AMY H23 C23 C24 108.340 3.000
AMY C25 C23 C24 111.000 3.000
AMY C23 C25 H253 109.470 3.000
AMY C23 C25 H252 109.470 3.000
AMY C23 C25 H251 109.470 3.000
AMY H253 C25 H252 109.470 3.000
AMY H253 C25 H251 109.470 3.000
AMY H252 C25 H251 109.470 3.000
AMY C23 C24 H243 109.470 3.000
AMY C23 C24 H242 109.470 3.000
AMY C23 C24 H241 109.470 3.000
AMY H243 C24 H242 109.470 3.000
AMY H243 C24 H241 109.470 3.000
AMY H242 C24 H241 109.470 3.000
AMY C20 C9 H9 108.810 3.000
AMY C20 C9 C10 109.470 3.000
AMY C20 C9 N2 111.600 3.000
AMY H9 C9 C10 108.340 3.000
AMY H9 C9 N2 108.550 3.000
AMY C10 C9 N2 110.000 3.000
AMY C9 C10 H10 108.340 3.000
AMY C9 C10 C26 111.000 3.000
AMY C9 C10 O5 109.470 3.000
AMY H10 C10 C26 108.340 3.000
AMY H10 C10 O5 109.470 3.000
AMY C26 C10 O5 109.470 3.000
AMY C10 C26 H263 109.470 3.000
AMY C10 C26 H262 109.470 3.000
AMY C10 C26 H261 109.470 3.000
AMY H263 C26 H262 109.470 3.000
AMY H263 C26 H261 109.470 3.000
AMY H262 C26 H261 109.470 3.000
AMY C10 O5 C14 111.800 3.000
AMY C9 N2 HN2 118.500 3.000
AMY C9 N2 C7 121.500 3.000
AMY HN2 N2 C7 120.000 3.000
AMY N2 C7 O3 123.000 3.000
AMY N2 C7 C6 120.000 3.000
AMY O3 C7 C6 120.500 3.000
AMY C7 C6 C1 120.000 3.000
AMY C7 C6 C5 120.000 3.000
AMY C1 C6 C5 120.000 3.000
AMY C6 C1 O1 120.000 3.000
AMY C6 C1 C2 120.000 3.000
AMY O1 C1 C2 120.000 3.000
AMY C1 O1 HO1 109.470 3.000
AMY C6 C5 H5 120.000 3.000
AMY C6 C5 C4 120.000 3.000
AMY H5 C5 C4 120.000 3.000
AMY C5 C4 H4 120.000 3.000
AMY C5 C4 C3 120.000 3.000
AMY H4 C4 C3 120.000 3.000
AMY C4 C3 H3 120.000 3.000
AMY C4 C3 C2 120.000 3.000
AMY H3 C3 C2 120.000 3.000
AMY C3 C2 N1 120.000 3.000
AMY C3 C2 C1 120.000 3.000
AMY N1 C2 C1 120.000 3.000
AMY C2 N1 HN1 120.000 3.000
AMY C2 N1 C8 120.000 3.000
AMY HN1 N1 C8 120.000 3.000
AMY N1 C8 H8 120.000 3.000
AMY N1 C8 O2 120.000 3.000
AMY H8 C8 O2 123.000 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
AMY var_1 O7 C20 O4 C11 173.083 20.000 1
AMY var_2 C20 O4 C11 C12 111.393 20.000 1
AMY var_3 O4 C11 C27 H271 55.654 20.000 3
AMY var_4 O4 C11 C12 O8 60.647 20.000 3
AMY var_5 C11 C12 C13 C14 -64.021 20.000 3
AMY var_6 C12 C13 C15 C16 178.197 20.000 3
AMY var_7 C13 C15 C16 C17 180.000 20.000 3
AMY var_8 C15 C16 C17 C18 -179.992 20.000 3
AMY var_9 C16 C17 C18 C19 179.961 20.000 3
AMY var_10 C17 C18 C19 H191 -179.976 20.000 3
AMY var_11 C12 C13 C14 O6 -67.173 20.000 3
AMY var_12 C11 C12 O8 C21 89.878 20.000 1
AMY var_13 C12 O8 C21 O9 0.031 20.000 1
AMY var_14 O8 C21 C22 C23 -179.992 20.000 3
AMY var_15 C21 C22 C23 C24 -179.945 20.000 3
AMY var_16 C22 C23 C25 H251 -59.955 20.000 3
AMY var_17 C22 C23 C24 H241 -179.990 20.000 3
AMY var_18 O7 C20 C9 N2 -20.230 20.000 3
AMY var_19 C20 C9 C10 O5 101.578 20.000 3
AMY var_20 C9 C10 C26 H261 175.269 20.000 3
AMY var_21 C9 C10 O5 C14 -83.247 20.000 1
AMY var_22 C10 O5 C14 C13 -6.189 20.000 1
AMY var_23 C20 C9 N2 C7 -124.916 20.000 3
AMY CONST_1 C9 N2 C7 C6 180.000 0.000 0
AMY var_24 N2 C7 C6 C5 -0.110 20.000 1
AMY CONST_2 C7 C6 C1 O1 0.000 0.000 0
AMY CONST_3 C6 C1 C2 C3 0.000 0.000 0
AMY var_25 C6 C1 O1 HO1 -90.496 20.000 1
AMY CONST_4 C7 C6 C5 C4 180.000 0.000 0
AMY CONST_5 C6 C5 C4 C3 0.000 0.000 0
AMY CONST_6 C5 C4 C3 C2 0.000 0.000 0
AMY CONST_7 C4 C3 C2 N1 180.000 0.000 0
AMY var_26 C3 C2 N1 C8 34.030 20.000 1
AMY var_27 C2 N1 C8 O2 5.644 20.000 1
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
AMY chir_01 C9 N2 C10 C20 negativ
AMY chir_02 C11 C12 O4 C27 positiv
AMY chir_03 C12 C11 C13 O8 negativ
AMY chir_04 C13 C12 C14 C15 positiv
AMY chir_05 C10 O5 C9 C26 positiv
AMY chir_06 C23 C22 C24 C25 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
AMY plan-1 C1 0.020
AMY plan-1 C2 0.020
AMY plan-1 C6 0.020
AMY plan-1 O1 0.020
AMY plan-1 C3 0.020
AMY plan-1 C5 0.020
AMY plan-1 C4 0.020
AMY plan-1 N1 0.020
AMY plan-1 H3 0.020
AMY plan-1 H5 0.020
AMY plan-1 C7 0.020
AMY plan-1 H4 0.020
AMY plan-1 HN1 0.020
AMY plan-2 C7 0.020
AMY plan-2 C6 0.020
AMY plan-2 N2 0.020
AMY plan-2 O3 0.020
AMY plan-2 HN2 0.020
AMY plan-3 C8 0.020
AMY plan-3 N1 0.020
AMY plan-3 O2 0.020
AMY plan-3 H8 0.020
AMY plan-3 HN1 0.020
AMY plan-4 C14 0.020
AMY plan-4 O5 0.020
AMY plan-4 C13 0.020
AMY plan-4 O6 0.020
AMY plan-5 N1 0.020
AMY plan-5 C2 0.020
AMY plan-5 C8 0.020
AMY plan-5 HN1 0.020
AMY plan-5 H8 0.020
AMY plan-6 N2 0.020
AMY plan-6 C7 0.020
AMY plan-6 C9 0.020
AMY plan-6 HN2 0.020
AMY plan-7 C20 0.020
AMY plan-7 C9 0.020
AMY plan-7 O4 0.020
AMY plan-7 O7 0.020
AMY plan-8 C21 0.020
AMY plan-8 O9 0.020
AMY plan-8 O8 0.020
AMY plan-8 C22 0.020
# ------------------------------------------------------
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