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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
MR0 MR0 'N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)' non-polymer 84 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR0
#
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
MR0 F26 F F 0.000 0.000 0.000 0.000
MR0 C26 C CR6 0.000 -1.142 0.000 0.700
MR0 C31 C CR16 0.000 -1.231 0.728 1.887
MR0 H31 H H 0.000 -0.378 1.291 2.242
MR0 C30 C CR6 0.000 -2.421 0.728 2.615
MR0 F30 F F 0.000 -2.507 1.425 3.756
MR0 C29 C CR16 0.000 -3.521 0.002 2.158
MR0 H29 H H 0.000 -4.447 -0.002 2.720
MR0 C28 C CR6 0.000 -3.416 -0.716 0.977
MR0 C27 C CR16 0.000 -2.241 -0.727 0.242
MR0 H27 H H 0.000 -2.177 -1.294 -0.678
MR0 C17 C CH2 0.000 -4.605 -1.504 0.482
MR0 H171 H H 0.000 -5.159 -1.837 1.362
MR0 H172 H H 0.000 -4.216 -2.374 -0.051
MR0 C15 C CH1 0.000 -5.541 -0.706 -0.446
MR0 H15 H H 0.000 -4.915 -0.118 -1.132
MR0 C16 C CH1 0.000 -6.472 -1.596 -1.298
MR0 H16 H H 0.000 -5.852 -2.267 -1.910
MR0 O2 O OH1 0.000 -7.243 -0.769 -2.169
MR0 HO2 H H 0.000 -6.705 -0.513 -2.930
MR0 C18 C CH2 0.000 -7.413 -2.446 -0.441
MR0 H181 H H 0.000 -8.025 -1.790 0.181
MR0 H182 H H 0.000 -6.821 -3.104 0.199
MR0 N2 N NH1 0.000 -8.290 -3.261 -1.315
MR0 HN2 H H 0.000 -8.285 -3.236 -2.324
MR0 C19 C CH2 0.000 -9.156 -4.096 -0.509
MR0 H191 H H 0.000 -9.740 -3.447 0.147
MR0 H192 H H 0.000 -8.528 -4.753 0.096
MR0 C20 C CR6 0.000 -10.082 -4.922 -1.353
MR0 C25 C CR16 0.000 -11.328 -4.415 -1.705
MR0 H25 H H 0.000 -11.629 -3.429 -1.372
MR0 C24 C CR6 0.000 -12.189 -5.184 -2.489
MR0 O3 O O2 0.000 -13.410 -4.695 -2.838
MR0 CO C CH3 0.000 -14.240 -5.534 -3.640
MR0 HO3 H H 0.000 -14.741 -6.232 -3.021
MR0 HO2A H H 0.000 -14.953 -4.940 -4.151
MR0 HO1 H H 0.000 -13.643 -6.052 -4.345
MR0 C23 C CR16 0.000 -11.797 -6.453 -2.916
MR0 H23 H H 0.000 -12.465 -7.050 -3.525
MR0 C22 C CR16 0.000 -10.546 -6.954 -2.557
MR0 H22 H H 0.000 -10.243 -7.939 -2.888
MR0 C21 C CR16 0.000 -9.685 -6.186 -1.774
MR0 H21 H H 0.000 -8.713 -6.573 -1.495
MR0 N1 N NH1 0.000 -6.313 0.222 0.357
MR0 HN1 H H 0.000 -6.943 -0.146 1.056
MR0 C8 C C 0.000 -6.217 1.592 0.199
MR0 O1 O O 0.000 -5.489 2.159 -0.612
MR0 C4 C CR6 0.000 -7.054 2.407 1.117
MR0 C3 C CR16 0.000 -6.644 3.685 1.437
MR0 H3 H H 0.000 -5.726 4.088 1.026
MR0 C2 C CR6 0.000 -7.430 4.450 2.298
MR0 C7 C C 0.000 -7.020 5.799 2.653
MR0 O7B O O 0.000 -7.692 6.497 3.431
MR0 N7A N NH2 0.000 -5.834 6.280 2.105
MR0 H7A2 H H 0.000 -5.497 7.221 2.319
MR0 H7A1 H H 0.000 -5.272 5.704 1.476
MR0 C1 C CR16 0.000 -8.609 3.920 2.821
MR0 H1 H H 0.000 -9.220 4.513 3.490
MR0 C C CR6 0.000 -9.002 2.625 2.482
MR0 C5 C CR16 0.000 -8.216 1.860 1.621
MR0 H5 H H 0.000 -8.513 0.854 1.353
MR0 C6 C C 0.000 -10.231 2.071 3.029
MR0 O O O 0.000 -11.270 2.265 2.384
MR0 N N N 0.000 -10.179 1.369 4.248
MR0 C10 C CH2 0.000 -8.928 1.165 4.975
MR0 H101 H H 0.000 -9.160 1.127 6.041
MR0 H102 H H 0.000 -8.279 2.020 4.775
MR0 C13 C CH2 0.000 -8.220 -0.120 4.562
MR0 H131 H H 0.000 -8.003 -0.052 3.493
MR0 H132 H H 0.000 -8.906 -0.950 4.741
MR0 C14 C CH3 0.000 -6.927 -0.352 5.330
MR0 H143 H H 0.000 -6.497 -1.273 5.030
MR0 H142 H H 0.000 -6.247 0.435 5.127
MR0 H141 H H 0.000 -7.132 -0.381 6.369
MR0 C9 C CH2 0.000 -11.369 0.800 4.866
MR0 H91 H H 0.000 -11.067 -0.094 5.417
MR0 H92 H H 0.000 -12.060 0.519 4.069
MR0 C11 C CH2 0.000 -12.053 1.777 5.814
MR0 H111 H H 0.000 -12.341 2.657 5.236
MR0 H112 H H 0.000 -11.328 2.065 6.577
MR0 C12 C CH3 0.000 -13.285 1.182 6.482
MR0 H123 H H 0.000 -13.699 1.888 7.155
MR0 H122 H H 0.000 -14.005 0.936 5.744
MR0 H121 H H 0.000 -13.013 0.307 7.014
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
MR0 F26 n/a C26 START
MR0 C26 F26 C31 .
MR0 C31 C26 C30 .
MR0 H31 C31 . .
MR0 C30 C31 C29 .
MR0 F30 C30 . .
MR0 C29 C30 C28 .
MR0 H29 C29 . .
MR0 C28 C29 C17 .
MR0 C27 C28 H27 .
MR0 H27 C27 . .
MR0 C17 C28 C15 .
MR0 H171 C17 . .
MR0 H172 C17 . .
MR0 C15 C17 N1 .
MR0 H15 C15 . .
MR0 C16 C15 C18 .
MR0 H16 C16 . .
MR0 O2 C16 HO2 .
MR0 HO2 O2 . .
MR0 C18 C16 N2 .
MR0 H181 C18 . .
MR0 H182 C18 . .
MR0 N2 C18 C19 .
MR0 HN2 N2 . .
MR0 C19 N2 C20 .
MR0 H191 C19 . .
MR0 H192 C19 . .
MR0 C20 C19 C25 .
MR0 C25 C20 C24 .
MR0 H25 C25 . .
MR0 C24 C25 C23 .
MR0 O3 C24 CO .
MR0 CO O3 HO1 .
MR0 HO3 CO . .
MR0 HO2A CO . .
MR0 HO1 CO . .
MR0 C23 C24 C22 .
MR0 H23 C23 . .
MR0 C22 C23 C21 .
MR0 H22 C22 . .
MR0 C21 C22 H21 .
MR0 H21 C21 . .
MR0 N1 C15 C8 .
MR0 HN1 N1 . .
MR0 C8 N1 C4 .
MR0 O1 C8 . .
MR0 C4 C8 C3 .
MR0 C3 C4 C2 .
MR0 H3 C3 . .
MR0 C2 C3 C1 .
MR0 C7 C2 N7A .
MR0 O7B C7 . .
MR0 N7A C7 H7A1 .
MR0 H7A2 N7A . .
MR0 H7A1 N7A . .
MR0 C1 C2 C .
MR0 H1 C1 . .
MR0 C C1 C6 .
MR0 C5 C H5 .
MR0 H5 C5 . .
MR0 C6 C N .
MR0 O C6 . .
MR0 N C6 C9 .
MR0 C10 N C13 .
MR0 H101 C10 . .
MR0 H102 C10 . .
MR0 C13 C10 C14 .
MR0 H131 C13 . .
MR0 H132 C13 . .
MR0 C14 C13 H141 .
MR0 H143 C14 . .
MR0 H142 C14 . .
MR0 H141 C14 . .
MR0 C9 N C11 .
MR0 H91 C9 . .
MR0 H92 C9 . .
MR0 C11 C9 C12 .
MR0 H111 C11 . .
MR0 H112 C11 . .
MR0 C12 C11 H121 .
MR0 H123 C12 . .
MR0 H122 C12 . .
MR0 H121 C12 . END
MR0 C4 C5 . ADD
MR0 C20 C21 . ADD
MR0 C26 C27 . 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
MR0 N1 C15 single 1.450 0.020
MR0 C8 N1 single 1.330 0.020
MR0 HN1 N1 single 1.010 0.020
MR0 C4 C8 single 1.500 0.020
MR0 C3 C4 double 1.390 0.020
MR0 C4 C5 single 1.390 0.020
MR0 C5 C double 1.390 0.020
MR0 H5 C5 single 1.083 0.020
MR0 C6 C single 1.500 0.020
MR0 N C6 single 1.330 0.020
MR0 O C6 double 1.220 0.020
MR0 O7B C7 double 1.220 0.020
MR0 C7 C2 single 1.500 0.020
MR0 N7A C7 single 1.332 0.020
MR0 O1 C8 double 1.220 0.020
MR0 C13 C10 single 1.524 0.020
MR0 C10 N single 1.455 0.020
MR0 H101 C10 single 1.092 0.020
MR0 H102 C10 single 1.092 0.020
MR0 C14 C13 single 1.513 0.020
MR0 H131 C13 single 1.092 0.020
MR0 H132 C13 single 1.092 0.020
MR0 C16 C15 single 1.524 0.020
MR0 C15 C17 single 1.524 0.020
MR0 H15 C15 single 1.099 0.020
MR0 C17 C28 single 1.511 0.020
MR0 H171 C17 single 1.092 0.020
MR0 H172 C17 single 1.092 0.020
MR0 C25 C20 double 1.390 0.020
MR0 C20 C21 single 1.390 0.020
MR0 C20 C19 single 1.511 0.020
MR0 C21 C22 double 1.390 0.020
MR0 H21 C21 single 1.083 0.020
MR0 C22 C23 single 1.390 0.020
MR0 H22 C22 single 1.083 0.020
MR0 O3 C24 single 1.370 0.020
MR0 C23 C24 double 1.390 0.020
MR0 C24 C25 single 1.390 0.020
MR0 C26 F26 single 1.345 0.020
MR0 C26 C27 double 1.390 0.020
MR0 C31 C26 single 1.390 0.020
MR0 C27 C28 single 1.390 0.020
MR0 C28 C29 double 1.390 0.020
MR0 C C1 single 1.390 0.020
MR0 C1 C2 double 1.390 0.020
MR0 H1 C1 single 1.083 0.020
MR0 C2 C3 single 1.390 0.020
MR0 H3 C3 single 1.083 0.020
MR0 C9 N single 1.455 0.020
MR0 C11 C9 single 1.524 0.020
MR0 H91 C9 single 1.092 0.020
MR0 H92 C9 single 1.092 0.020
MR0 C12 C11 single 1.513 0.020
MR0 H111 C11 single 1.092 0.020
MR0 H112 C11 single 1.092 0.020
MR0 H121 C12 single 1.059 0.020
MR0 H122 C12 single 1.059 0.020
MR0 H123 C12 single 1.059 0.020
MR0 H141 C14 single 1.059 0.020
MR0 H142 C14 single 1.059 0.020
MR0 H143 C14 single 1.059 0.020
MR0 C18 C16 single 1.524 0.020
MR0 O2 C16 single 1.432 0.020
MR0 H16 C16 single 1.099 0.020
MR0 N2 C18 single 1.450 0.020
MR0 H181 C18 single 1.092 0.020
MR0 H182 C18 single 1.092 0.020
MR0 C19 N2 single 1.450 0.020
MR0 HN2 N2 single 1.010 0.020
MR0 H191 C19 single 1.092 0.020
MR0 H192 C19 single 1.092 0.020
MR0 H23 C23 single 1.083 0.020
MR0 H25 C25 single 1.083 0.020
MR0 CO O3 single 1.426 0.020
MR0 H27 C27 single 1.083 0.020
MR0 C29 C30 single 1.390 0.020
MR0 H29 C29 single 1.083 0.020
MR0 C30 C31 double 1.390 0.020
MR0 F30 C30 single 1.345 0.020
MR0 H31 C31 single 1.083 0.020
MR0 HO2 O2 single 0.967 0.020
MR0 HO1 CO single 1.059 0.020
MR0 HO2A CO single 1.059 0.020
MR0 HO3 CO single 1.059 0.020
MR0 H7A1 N7A single 1.010 0.020
MR0 H7A2 N7A single 1.010 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
MR0 F26 C26 C31 120.000 3.000
MR0 F26 C26 C27 120.000 3.000
MR0 C31 C26 C27 120.000 3.000
MR0 C26 C31 H31 120.000 3.000
MR0 C26 C31 C30 120.000 3.000
MR0 H31 C31 C30 120.000 3.000
MR0 C31 C30 F30 120.000 3.000
MR0 C31 C30 C29 120.000 3.000
MR0 F30 C30 C29 120.000 3.000
MR0 C30 C29 H29 120.000 3.000
MR0 C30 C29 C28 120.000 3.000
MR0 H29 C29 C28 120.000 3.000
MR0 C29 C28 C27 120.000 3.000
MR0 C29 C28 C17 120.000 3.000
MR0 C27 C28 C17 120.000 3.000
MR0 C28 C27 H27 120.000 3.000
MR0 C28 C27 C26 120.000 3.000
MR0 H27 C27 C26 120.000 3.000
MR0 C28 C17 H171 109.470 3.000
MR0 C28 C17 H172 109.470 3.000
MR0 C28 C17 C15 109.470 3.000
MR0 H171 C17 H172 107.900 3.000
MR0 H171 C17 C15 109.470 3.000
MR0 H172 C17 C15 109.470 3.000
MR0 C17 C15 H15 108.340 3.000
MR0 C17 C15 C16 111.000 3.000
MR0 C17 C15 N1 110.000 3.000
MR0 H15 C15 C16 108.340 3.000
MR0 H15 C15 N1 108.550 3.000
MR0 C16 C15 N1 110.000 3.000
MR0 C15 C16 H16 108.340 3.000
MR0 C15 C16 O2 109.470 3.000
MR0 C15 C16 C18 111.000 3.000
MR0 H16 C16 O2 109.470 3.000
MR0 H16 C16 C18 108.340 3.000
MR0 O2 C16 C18 109.470 3.000
MR0 C16 O2 HO2 109.470 3.000
MR0 C16 C18 H181 109.470 3.000
MR0 C16 C18 H182 109.470 3.000
MR0 C16 C18 N2 110.000 3.000
MR0 H181 C18 H182 107.900 3.000
MR0 H181 C18 N2 109.470 3.000
MR0 H182 C18 N2 109.470 3.000
MR0 C18 N2 HN2 118.500 3.000
MR0 C18 N2 C19 120.000 3.000
MR0 HN2 N2 C19 118.500 3.000
MR0 N2 C19 H191 109.470 3.000
MR0 N2 C19 H192 109.470 3.000
MR0 N2 C19 C20 109.500 3.000
MR0 H191 C19 H192 107.900 3.000
MR0 H191 C19 C20 109.470 3.000
MR0 H192 C19 C20 109.470 3.000
MR0 C19 C20 C25 120.000 3.000
MR0 C19 C20 C21 120.000 3.000
MR0 C25 C20 C21 120.000 3.000
MR0 C20 C25 H25 120.000 3.000
MR0 C20 C25 C24 120.000 3.000
MR0 H25 C25 C24 120.000 3.000
MR0 C25 C24 O3 120.000 3.000
MR0 C25 C24 C23 120.000 3.000
MR0 O3 C24 C23 120.000 3.000
MR0 C24 O3 CO 120.000 3.000
MR0 O3 CO HO3 109.470 3.000
MR0 O3 CO HO2A 109.470 3.000
MR0 O3 CO HO1 109.470 3.000
MR0 HO3 CO HO2A 109.470 3.000
MR0 HO3 CO HO1 109.470 3.000
MR0 HO2A CO HO1 109.470 3.000
MR0 C24 C23 H23 120.000 3.000
MR0 C24 C23 C22 120.000 3.000
MR0 H23 C23 C22 120.000 3.000
MR0 C23 C22 H22 120.000 3.000
MR0 C23 C22 C21 120.000 3.000
MR0 H22 C22 C21 120.000 3.000
MR0 C22 C21 H21 120.000 3.000
MR0 C22 C21 C20 120.000 3.000
MR0 H21 C21 C20 120.000 3.000
MR0 C15 N1 HN1 118.500 3.000
MR0 C15 N1 C8 121.500 3.000
MR0 HN1 N1 C8 120.000 3.000
MR0 N1 C8 O1 123.000 3.000
MR0 N1 C8 C4 120.000 3.000
MR0 O1 C8 C4 120.500 3.000
MR0 C8 C4 C3 120.000 3.000
MR0 C8 C4 C5 120.000 3.000
MR0 C3 C4 C5 120.000 3.000
MR0 C4 C3 H3 120.000 3.000
MR0 C4 C3 C2 120.000 3.000
MR0 H3 C3 C2 120.000 3.000
MR0 C3 C2 C7 120.000 3.000
MR0 C3 C2 C1 120.000 3.000
MR0 C7 C2 C1 120.000 3.000
MR0 C2 C7 O7B 120.500 3.000
MR0 C2 C7 N7A 120.000 3.000
MR0 O7B C7 N7A 123.000 3.000
MR0 C7 N7A H7A2 120.000 3.000
MR0 C7 N7A H7A1 120.000 3.000
MR0 H7A2 N7A H7A1 120.000 3.000
MR0 C2 C1 H1 120.000 3.000
MR0 C2 C1 C 120.000 3.000
MR0 H1 C1 C 120.000 3.000
MR0 C1 C C5 120.000 3.000
MR0 C1 C C6 120.000 3.000
MR0 C5 C C6 120.000 3.000
MR0 C C5 H5 120.000 3.000
MR0 C C5 C4 120.000 3.000
MR0 H5 C5 C4 120.000 3.000
MR0 C C6 O 120.500 3.000
MR0 C C6 N 120.000 3.000
MR0 O C6 N 123.000 3.000
MR0 C6 N C10 127.000 3.000
MR0 C6 N C9 127.000 3.000
MR0 C10 N C9 120.000 3.000
MR0 N C10 H101 109.470 3.000
MR0 N C10 H102 109.470 3.000
MR0 N C10 C13 105.000 3.000
MR0 H101 C10 H102 107.900 3.000
MR0 H101 C10 C13 109.470 3.000
MR0 H102 C10 C13 109.470 3.000
MR0 C10 C13 H131 109.470 3.000
MR0 C10 C13 H132 109.470 3.000
MR0 C10 C13 C14 111.000 3.000
MR0 H131 C13 H132 107.900 3.000
MR0 H131 C13 C14 109.470 3.000
MR0 H132 C13 C14 109.470 3.000
MR0 C13 C14 H143 109.470 3.000
MR0 C13 C14 H142 109.470 3.000
MR0 C13 C14 H141 109.470 3.000
MR0 H143 C14 H142 109.470 3.000
MR0 H143 C14 H141 109.470 3.000
MR0 H142 C14 H141 109.470 3.000
MR0 N C9 H91 109.470 3.000
MR0 N C9 H92 109.470 3.000
MR0 N C9 C11 105.000 3.000
MR0 H91 C9 H92 107.900 3.000
MR0 H91 C9 C11 109.470 3.000
MR0 H92 C9 C11 109.470 3.000
MR0 C9 C11 H111 109.470 3.000
MR0 C9 C11 H112 109.470 3.000
MR0 C9 C11 C12 111.000 3.000
MR0 H111 C11 H112 107.900 3.000
MR0 H111 C11 C12 109.470 3.000
MR0 H112 C11 C12 109.470 3.000
MR0 C11 C12 H123 109.470 3.000
MR0 C11 C12 H122 109.470 3.000
MR0 C11 C12 H121 109.470 3.000
MR0 H123 C12 H122 109.470 3.000
MR0 H123 C12 H121 109.470 3.000
MR0 H122 C12 H121 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
MR0 CONST_1 F26 C26 C27 C28 180.000 0.000 0
MR0 CONST_2 F26 C26 C31 C30 180.000 0.000 0
MR0 CONST_3 C26 C31 C30 C29 0.000 0.000 0
MR0 CONST_4 C31 C30 C29 C28 0.000 0.000 0
MR0 CONST_5 C30 C29 C28 C17 180.000 0.000 0
MR0 CONST_6 C29 C28 C27 C26 0.000 0.000 0
MR0 var_1 C29 C28 C17 C15 90.030 20.000 2
MR0 var_2 C28 C17 C15 N1 -74.839 20.000 3
MR0 var_3 C17 C15 C16 C18 61.536 20.000 3
MR0 var_4 C15 C16 O2 HO2 79.461 20.000 1
MR0 var_5 C15 C16 C18 N2 179.190 20.000 3
MR0 var_6 C16 C18 N2 C19 178.343 20.000 3
MR0 var_7 C18 N2 C19 C20 178.964 20.000 3
MR0 var_8 N2 C19 C20 C25 -89.992 20.000 2
MR0 CONST_7 C19 C20 C21 C22 180.000 0.000 0
MR0 CONST_8 C19 C20 C25 C24 180.000 0.000 0
MR0 CONST_9 C20 C25 C24 C23 0.000 0.000 0
MR0 var_9 C25 C24 O3 CO -179.966 20.000 1
MR0 var_10 C24 O3 CO HO1 -37.792 20.000 1
MR0 CONST_10 C25 C24 C23 C22 0.000 0.000 0
MR0 CONST_11 C24 C23 C22 C21 0.000 0.000 0
MR0 CONST_12 C23 C22 C21 C20 0.000 0.000 0
MR0 var_11 C17 C15 N1 C8 117.362 20.000 3
MR0 CONST_13 C15 N1 C8 C4 180.000 0.000 0
MR0 var_12 N1 C8 C4 C3 152.932 20.000 1
MR0 CONST_14 C8 C4 C5 C 180.000 0.000 0
MR0 CONST_15 C8 C4 C3 C2 180.000 0.000 0
MR0 CONST_16 C4 C3 C2 C1 0.000 0.000 0
MR0 var_13 C3 C2 C7 N7A -0.009 20.000 1
MR0 CONST_17 C2 C7 N7A H7A1 0.000 0.000 0
MR0 CONST_18 C3 C2 C1 C 0.000 0.000 0
MR0 CONST_19 C2 C1 C C6 180.000 0.000 0
MR0 CONST_20 C1 C C5 C4 0.000 0.000 0
MR0 var_14 C1 C C6 N -90.007 20.000 1
MR0 CONST_21 C C6 N C9 180.000 0.000 0
MR0 var_15 C6 N C10 C13 -89.997 20.000 1
MR0 var_16 N C10 C13 C14 -179.071 20.000 3
MR0 var_17 C10 C13 C14 H141 57.875 20.000 3
MR0 var_18 C6 N C9 C11 -90.021 20.000 1
MR0 var_19 N C9 C11 C12 -179.064 20.000 3
MR0 var_20 C9 C11 C12 H121 57.903 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
MR0 chir_01 C15 N1 C17 C16 negativ
MR0 chir_02 C16 C15 C18 O2 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
MR0 plan-1 N1 0.020
MR0 plan-1 C8 0.020
MR0 plan-1 C15 0.020
MR0 plan-1 HN1 0.020
MR0 plan-2 C4 0.020
MR0 plan-2 C5 0.020
MR0 plan-2 C8 0.020
MR0 plan-2 C3 0.020
MR0 plan-2 C 0.020
MR0 plan-2 C1 0.020
MR0 plan-2 C2 0.020
MR0 plan-2 H5 0.020
MR0 plan-2 C6 0.020
MR0 plan-2 H1 0.020
MR0 plan-2 C7 0.020
MR0 plan-2 H3 0.020
MR0 plan-3 C6 0.020
MR0 plan-3 C 0.020
MR0 plan-3 O 0.020
MR0 plan-3 N 0.020
MR0 plan-4 C7 0.020
MR0 plan-4 C2 0.020
MR0 plan-4 N7A 0.020
MR0 plan-4 O7B 0.020
MR0 plan-4 H7A2 0.020
MR0 plan-4 H7A1 0.020
MR0 plan-5 C8 0.020
MR0 plan-5 N1 0.020
MR0 plan-5 C4 0.020
MR0 plan-5 O1 0.020
MR0 plan-5 HN1 0.020
MR0 plan-6 C20 0.020
MR0 plan-6 C21 0.020
MR0 plan-6 C19 0.020
MR0 plan-6 C25 0.020
MR0 plan-6 C22 0.020
MR0 plan-6 C24 0.020
MR0 plan-6 C23 0.020
MR0 plan-6 H21 0.020
MR0 plan-6 H22 0.020
MR0 plan-6 O3 0.020
MR0 plan-6 H23 0.020
MR0 plan-6 H25 0.020
MR0 plan-7 C26 0.020
MR0 plan-7 C27 0.020
MR0 plan-7 C31 0.020
MR0 plan-7 F26 0.020
MR0 plan-7 C28 0.020
MR0 plan-7 C29 0.020
MR0 plan-7 C30 0.020
MR0 plan-7 C17 0.020
MR0 plan-7 H27 0.020
MR0 plan-7 H29 0.020
MR0 plan-7 F30 0.020
MR0 plan-7 H31 0.020
MR0 plan-8 N 0.020
MR0 plan-8 C6 0.020
MR0 plan-8 C10 0.020
MR0 plan-8 C9 0.020
MR0 plan-9 N2 0.020
MR0 plan-9 C18 0.020
MR0 plan-9 C19 0.020
MR0 plan-9 HN2 0.020
MR0 plan-10 N7A 0.020
MR0 plan-10 C7 0.020
MR0 plan-10 H7A1 0.020
MR0 plan-10 H7A2 0.020
# ------------------------------------------------------
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