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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
AM7 AM7 '2-benzyl-5-(3-fluoro-4-{[6-methoxy-7' non-polymer 80 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM7
#
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
AM7 O5 O O 0.000 0.000 0.000 0.000
AM7 C12 C CR6 0.000 0.335 1.082 -0.452
AM7 N2 N NR6 0.000 1.628 1.339 -0.743
AM7 C34 C CH3 0.000 2.647 0.310 -0.517
AM7 H343 H H 0.000 2.212 -0.648 -0.634
AM7 H342 H H 0.000 3.431 0.430 -1.219
AM7 H341 H H 0.000 3.033 0.406 0.464
AM7 C13 C CR6 0.000 1.983 2.539 -1.243
AM7 C30 C CH2 0.000 3.433 2.799 -1.560
AM7 H301 H H 0.000 3.776 2.079 -2.306
AM7 H302 H H 0.000 4.029 2.692 -0.651
AM7 C5 C CR6 0.000 3.587 4.198 -2.101
AM7 C10 C CR16 0.000 3.493 4.426 -3.461
AM7 H10 H H 0.000 3.315 3.600 -4.138
AM7 C9 C CR16 0.000 3.626 5.710 -3.957
AM7 H9 H H 0.000 3.543 5.890 -5.021
AM7 C8 C CR16 0.000 3.866 6.762 -3.094
AM7 H8 H H 0.000 3.975 7.767 -3.483
AM7 C7 C CR16 0.000 3.965 6.532 -1.735
AM7 H7 H H 0.000 4.152 7.358 -1.059
AM7 C6 C CR16 0.000 3.826 5.250 -1.238
AM7 H6 H H 0.000 3.904 5.070 -0.173
AM7 C11 C CR6 0.000 -0.626 2.102 -0.684
AM7 C14 C CR16 0.000 -0.189 3.310 -1.198
AM7 H14 H H 0.000 -0.895 4.110 -1.386
AM7 N3 N NRD6 0.000 1.108 3.484 -1.460
AM7 C18 C CR6 0.000 -2.061 1.879 -0.384
AM7 C17 C CR16 0.000 -2.997 1.870 -1.417
AM7 H17 H H 0.000 -2.679 2.027 -2.440
AM7 C19 C CR16 0.000 -2.476 1.680 0.932
AM7 H19 H H 0.000 -1.751 1.690 1.736
AM7 C20 C CR16 0.000 -3.811 1.471 1.209
AM7 H20 H H 0.000 -4.133 1.315 2.232
AM7 C15 C CR6 0.000 -4.741 1.458 0.179
AM7 C16 C CR6 0.000 -4.332 1.660 -1.133
AM7 F1 F F 0.000 -5.242 1.652 -2.133
AM7 O4 O O2 0.000 -6.057 1.253 0.456
AM7 C29 C CR6 0.000 -6.558 0.006 0.275
AM7 C21 C CR66 0.000 -7.937 -0.255 0.440
AM7 C28 C CR16 0.000 -5.733 -1.052 -0.068
AM7 H28 H H 0.000 -4.670 -0.893 -0.196
AM7 C27 C CR16 0.000 -6.276 -2.318 -0.247
AM7 H27 H H 0.000 -5.622 -3.137 -0.518
AM7 N4 N NRD6 0.000 -7.559 -2.549 -0.096
AM7 C26 C CR66 0.000 -8.413 -1.575 0.239
AM7 C25 C CR16 0.000 -9.783 -1.839 0.396
AM7 H25 H H 0.000 -10.163 -2.843 0.247
AM7 C24 C CR6 0.000 -10.635 -0.828 0.737
AM7 C23 C CR6 0.000 -10.160 0.477 0.934
AM7 O2 O O2 0.000 -11.030 1.464 1.274
AM7 C35 C CH3 0.000 -10.485 2.772 1.463
AM7 H353 H H 0.000 -9.767 2.748 2.240
AM7 H352 H H 0.000 -10.023 3.096 0.566
AM7 H351 H H 0.000 -11.262 3.445 1.721
AM7 C22 C CR16 0.000 -8.834 0.764 0.790
AM7 H22 H H 0.000 -8.476 1.774 0.945
AM7 O3 O O2 0.000 -11.959 -1.090 0.887
AM7 C31 C CH2 0.000 -12.384 -2.438 0.672
AM7 H311 H H 0.000 -11.872 -3.097 1.376
AM7 H312 H H 0.000 -12.139 -2.737 -0.350
AM7 C32 C CH2 0.000 -13.895 -2.536 0.885
AM7 H321 H H 0.000 -14.406 -1.876 0.181
AM7 H322 H H 0.000 -14.139 -2.236 1.906
AM7 C33 C CH2 0.000 -14.349 -3.980 0.654
AM7 H331 H H 0.000 -13.837 -4.639 1.358
AM7 H332 H H 0.000 -14.103 -4.279 -0.367
AM7 N1 N NT 0.000 -15.800 -4.075 0.859
AM7 C1 C CH2 0.000 -16.152 -3.825 2.263
AM7 H11 H H 0.000 -15.786 -2.840 2.562
AM7 H12 H H 0.000 -15.695 -4.589 2.896
AM7 C2 C CH2 0.000 -17.675 -3.875 2.419
AM7 H21 H H 0.000 -18.129 -3.075 1.830
AM7 H22A H H 0.000 -17.940 -3.745 3.470
AM7 O1 O O2 0.000 -18.155 -5.140 1.958
AM7 C3 C CH2 0.000 -17.830 -5.417 0.593
AM7 H31 H H 0.000 -18.289 -4.665 -0.052
AM7 H32 H H 0.000 -18.206 -6.406 0.321
AM7 C4 C CH2 0.000 -16.309 -5.383 0.418
AM7 H42 H H 0.000 -16.059 -5.537 -0.633
AM7 H41 H H 0.000 -15.854 -6.173 1.019
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
AM7 O5 n/a C12 START
AM7 C12 O5 C11 .
AM7 N2 C12 C13 .
AM7 C34 N2 H341 .
AM7 H343 C34 . .
AM7 H342 C34 . .
AM7 H341 C34 . .
AM7 C13 N2 C30 .
AM7 C30 C13 C5 .
AM7 H301 C30 . .
AM7 H302 C30 . .
AM7 C5 C30 C10 .
AM7 C10 C5 C9 .
AM7 H10 C10 . .
AM7 C9 C10 C8 .
AM7 H9 C9 . .
AM7 C8 C9 C7 .
AM7 H8 C8 . .
AM7 C7 C8 C6 .
AM7 H7 C7 . .
AM7 C6 C7 H6 .
AM7 H6 C6 . .
AM7 C11 C12 C18 .
AM7 C14 C11 N3 .
AM7 H14 C14 . .
AM7 N3 C14 . .
AM7 C18 C11 C19 .
AM7 C17 C18 H17 .
AM7 H17 C17 . .
AM7 C19 C18 C20 .
AM7 H19 C19 . .
AM7 C20 C19 C15 .
AM7 H20 C20 . .
AM7 C15 C20 O4 .
AM7 C16 C15 F1 .
AM7 F1 C16 . .
AM7 O4 C15 C29 .
AM7 C29 O4 C28 .
AM7 C21 C29 . .
AM7 C28 C29 C27 .
AM7 H28 C28 . .
AM7 C27 C28 N4 .
AM7 H27 C27 . .
AM7 N4 C27 C26 .
AM7 C26 N4 C25 .
AM7 C25 C26 C24 .
AM7 H25 C25 . .
AM7 C24 C25 O3 .
AM7 C23 C24 C22 .
AM7 O2 C23 C35 .
AM7 C35 O2 H351 .
AM7 H353 C35 . .
AM7 H352 C35 . .
AM7 H351 C35 . .
AM7 C22 C23 H22 .
AM7 H22 C22 . .
AM7 O3 C24 C31 .
AM7 C31 O3 C32 .
AM7 H311 C31 . .
AM7 H312 C31 . .
AM7 C32 C31 C33 .
AM7 H321 C32 . .
AM7 H322 C32 . .
AM7 C33 C32 N1 .
AM7 H331 C33 . .
AM7 H332 C33 . .
AM7 N1 C33 C1 .
AM7 C1 N1 C2 .
AM7 H11 C1 . .
AM7 H12 C1 . .
AM7 C2 C1 O1 .
AM7 H21 C2 . .
AM7 H22A C2 . .
AM7 O1 C2 C3 .
AM7 C3 O1 C4 .
AM7 H31 C3 . .
AM7 H32 C3 . .
AM7 C4 C3 H41 .
AM7 H42 C4 . .
AM7 H41 C4 . END
AM7 N1 C4 . ADD
AM7 N3 C13 . ADD
AM7 C5 C6 . ADD
AM7 C17 C16 . ADD
AM7 C21 C22 . ADD
AM7 C21 C26 . 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
AM7 C8 C9 double 1.390 0.020
AM7 C9 C10 single 1.390 0.020
AM7 C7 C8 single 1.390 0.020
AM7 C10 C5 double 1.390 0.020
AM7 C6 C7 double 1.390 0.020
AM7 C5 C6 single 1.390 0.020
AM7 C5 C30 single 1.511 0.020
AM7 C34 N2 single 1.465 0.020
AM7 C30 C13 single 1.511 0.020
AM7 C13 N2 single 1.410 0.020
AM7 N2 C12 single 1.410 0.020
AM7 N3 C13 double 1.350 0.020
AM7 C12 O5 double 1.250 0.020
AM7 N3 C14 single 1.337 0.020
AM7 C11 C12 single 1.487 0.020
AM7 C14 C11 double 1.390 0.020
AM7 C18 C11 single 1.487 0.020
AM7 C17 C18 double 1.390 0.020
AM7 C19 C18 single 1.390 0.020
AM7 C17 C16 single 1.390 0.020
AM7 C20 C19 double 1.390 0.020
AM7 F1 C16 single 1.345 0.020
AM7 C16 C15 double 1.487 0.020
AM7 C15 C20 single 1.390 0.020
AM7 O4 C15 single 1.370 0.020
AM7 C29 O4 single 1.370 0.020
AM7 C28 C29 double 1.390 0.020
AM7 C27 C28 single 1.390 0.020
AM7 C21 C29 single 1.490 0.020
AM7 N4 C27 double 1.337 0.020
AM7 C21 C22 double 1.390 0.020
AM7 C21 C26 single 1.490 0.020
AM7 C22 C23 single 1.390 0.020
AM7 C35 O2 single 1.426 0.020
AM7 C26 N4 single 1.350 0.020
AM7 C25 C26 double 1.390 0.020
AM7 O2 C23 single 1.370 0.020
AM7 C23 C24 double 1.487 0.020
AM7 C24 C25 single 1.390 0.020
AM7 O3 C24 single 1.370 0.020
AM7 C31 O3 single 1.426 0.020
AM7 C32 C31 single 1.524 0.020
AM7 C33 C32 single 1.524 0.020
AM7 N1 C33 single 1.469 0.020
AM7 C1 N1 single 1.469 0.020
AM7 C2 C1 single 1.524 0.020
AM7 N1 C4 single 1.469 0.020
AM7 O1 C2 single 1.426 0.020
AM7 C4 C3 single 1.524 0.020
AM7 C3 O1 single 1.426 0.020
AM7 H41 C4 single 1.092 0.020
AM7 H42 C4 single 1.092 0.020
AM7 H6 C6 single 1.083 0.020
AM7 H7 C7 single 1.083 0.020
AM7 H8 C8 single 1.083 0.020
AM7 H10 C10 single 1.083 0.020
AM7 H17 C17 single 1.083 0.020
AM7 H20 C20 single 1.083 0.020
AM7 H22 C22 single 1.083 0.020
AM7 H28 C28 single 1.083 0.020
AM7 H11 C1 single 1.092 0.020
AM7 H12 C1 single 1.092 0.020
AM7 H21 C2 single 1.092 0.020
AM7 H22A C2 single 1.092 0.020
AM7 H31 C3 single 1.092 0.020
AM7 H32 C3 single 1.092 0.020
AM7 H331 C33 single 1.092 0.020
AM7 H332 C33 single 1.092 0.020
AM7 H321 C32 single 1.092 0.020
AM7 H322 C32 single 1.092 0.020
AM7 H311 C31 single 1.092 0.020
AM7 H312 C31 single 1.092 0.020
AM7 H25 C25 single 1.083 0.020
AM7 H351 C35 single 1.059 0.020
AM7 H352 C35 single 1.059 0.020
AM7 H353 C35 single 1.059 0.020
AM7 H27 C27 single 1.083 0.020
AM7 H19 C19 single 1.083 0.020
AM7 H341 C34 single 1.059 0.020
AM7 H342 C34 single 1.059 0.020
AM7 H343 C34 single 1.059 0.020
AM7 H14 C14 single 1.083 0.020
AM7 H301 C30 single 1.092 0.020
AM7 H302 C30 single 1.092 0.020
AM7 H9 C9 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
AM7 O5 C12 N2 120.000 3.000
AM7 O5 C12 C11 120.000 3.000
AM7 N2 C12 C11 120.000 3.000
AM7 C12 N2 C34 120.000 3.000
AM7 C12 N2 C13 120.000 3.000
AM7 C34 N2 C13 120.000 3.000
AM7 N2 C34 H343 109.470 3.000
AM7 N2 C34 H342 109.470 3.000
AM7 N2 C34 H341 109.470 3.000
AM7 H343 C34 H342 109.470 3.000
AM7 H343 C34 H341 109.470 3.000
AM7 H342 C34 H341 109.470 3.000
AM7 N2 C13 C30 120.000 3.000
AM7 N2 C13 N3 120.000 3.000
AM7 C30 C13 N3 120.000 3.000
AM7 C13 C30 H301 109.470 3.000
AM7 C13 C30 H302 109.470 3.000
AM7 C13 C30 C5 109.470 3.000
AM7 H301 C30 H302 107.900 3.000
AM7 H301 C30 C5 109.470 3.000
AM7 H302 C30 C5 109.470 3.000
AM7 C30 C5 C10 120.000 3.000
AM7 C30 C5 C6 120.000 3.000
AM7 C10 C5 C6 120.000 3.000
AM7 C5 C10 H10 120.000 3.000
AM7 C5 C10 C9 120.000 3.000
AM7 H10 C10 C9 120.000 3.000
AM7 C10 C9 H9 120.000 3.000
AM7 C10 C9 C8 120.000 3.000
AM7 H9 C9 C8 120.000 3.000
AM7 C9 C8 H8 120.000 3.000
AM7 C9 C8 C7 120.000 3.000
AM7 H8 C8 C7 120.000 3.000
AM7 C8 C7 H7 120.000 3.000
AM7 C8 C7 C6 120.000 3.000
AM7 H7 C7 C6 120.000 3.000
AM7 C7 C6 H6 120.000 3.000
AM7 C7 C6 C5 120.000 3.000
AM7 H6 C6 C5 120.000 3.000
AM7 C12 C11 C14 120.000 3.000
AM7 C12 C11 C18 120.000 3.000
AM7 C14 C11 C18 120.000 3.000
AM7 C11 C14 H14 120.000 3.000
AM7 C11 C14 N3 120.000 3.000
AM7 H14 C14 N3 120.000 3.000
AM7 C14 N3 C13 120.000 3.000
AM7 C11 C18 C17 120.000 3.000
AM7 C11 C18 C19 120.000 3.000
AM7 C17 C18 C19 120.000 3.000
AM7 C18 C17 H17 120.000 3.000
AM7 C18 C17 C16 120.000 3.000
AM7 H17 C17 C16 120.000 3.000
AM7 C18 C19 H19 120.000 3.000
AM7 C18 C19 C20 120.000 3.000
AM7 H19 C19 C20 120.000 3.000
AM7 C19 C20 H20 120.000 3.000
AM7 C19 C20 C15 120.000 3.000
AM7 H20 C20 C15 120.000 3.000
AM7 C20 C15 C16 120.000 3.000
AM7 C20 C15 O4 120.000 3.000
AM7 C16 C15 O4 120.000 3.000
AM7 C15 C16 F1 120.000 3.000
AM7 C15 C16 C17 120.000 3.000
AM7 F1 C16 C17 120.000 3.000
AM7 C15 O4 C29 120.000 3.000
AM7 O4 C29 C21 120.000 3.000
AM7 O4 C29 C28 120.000 3.000
AM7 C21 C29 C28 120.000 3.000
AM7 C29 C21 C22 120.000 3.000
AM7 C29 C21 C26 120.000 3.000
AM7 C22 C21 C26 120.000 3.000
AM7 C29 C28 H28 120.000 3.000
AM7 C29 C28 C27 120.000 3.000
AM7 H28 C28 C27 120.000 3.000
AM7 C28 C27 H27 120.000 3.000
AM7 C28 C27 N4 120.000 3.000
AM7 H27 C27 N4 120.000 3.000
AM7 C27 N4 C26 120.000 3.000
AM7 N4 C26 C25 120.000 3.000
AM7 N4 C26 C21 120.000 3.000
AM7 C25 C26 C21 120.000 3.000
AM7 C26 C25 H25 120.000 3.000
AM7 C26 C25 C24 120.000 3.000
AM7 H25 C25 C24 120.000 3.000
AM7 C25 C24 C23 120.000 3.000
AM7 C25 C24 O3 120.000 3.000
AM7 C23 C24 O3 120.000 3.000
AM7 C24 C23 O2 120.000 3.000
AM7 C24 C23 C22 120.000 3.000
AM7 O2 C23 C22 120.000 3.000
AM7 C23 O2 C35 120.000 3.000
AM7 O2 C35 H353 109.470 3.000
AM7 O2 C35 H352 109.470 3.000
AM7 O2 C35 H351 109.470 3.000
AM7 H353 C35 H352 109.470 3.000
AM7 H353 C35 H351 109.470 3.000
AM7 H352 C35 H351 109.470 3.000
AM7 C23 C22 H22 120.000 3.000
AM7 C23 C22 C21 120.000 3.000
AM7 H22 C22 C21 120.000 3.000
AM7 C24 O3 C31 120.000 3.000
AM7 O3 C31 H311 109.470 3.000
AM7 O3 C31 H312 109.470 3.000
AM7 O3 C31 C32 109.470 3.000
AM7 H311 C31 H312 107.900 3.000
AM7 H311 C31 C32 109.470 3.000
AM7 H312 C31 C32 109.470 3.000
AM7 C31 C32 H321 109.470 3.000
AM7 C31 C32 H322 109.470 3.000
AM7 C31 C32 C33 111.000 3.000
AM7 H321 C32 H322 107.900 3.000
AM7 H321 C32 C33 109.470 3.000
AM7 H322 C32 C33 109.470 3.000
AM7 C32 C33 H331 109.470 3.000
AM7 C32 C33 H332 109.470 3.000
AM7 C32 C33 N1 109.470 3.000
AM7 H331 C33 H332 107.900 3.000
AM7 H331 C33 N1 109.470 3.000
AM7 H332 C33 N1 109.470 3.000
AM7 C33 N1 C1 109.470 3.000
AM7 C33 N1 C4 109.470 3.000
AM7 C1 N1 C4 109.470 3.000
AM7 N1 C1 H11 109.470 3.000
AM7 N1 C1 H12 109.470 3.000
AM7 N1 C1 C2 109.470 3.000
AM7 H11 C1 H12 107.900 3.000
AM7 H11 C1 C2 109.470 3.000
AM7 H12 C1 C2 109.470 3.000
AM7 C1 C2 H21 109.470 3.000
AM7 C1 C2 H22A 109.470 3.000
AM7 C1 C2 O1 109.470 3.000
AM7 H21 C2 H22A 107.900 3.000
AM7 H21 C2 O1 109.470 3.000
AM7 H22A C2 O1 109.470 3.000
AM7 C2 O1 C3 111.800 3.000
AM7 O1 C3 H31 109.470 3.000
AM7 O1 C3 H32 109.470 3.000
AM7 O1 C3 C4 109.470 3.000
AM7 H31 C3 H32 107.900 3.000
AM7 H31 C3 C4 109.470 3.000
AM7 H32 C3 C4 109.470 3.000
AM7 C3 C4 H42 109.470 3.000
AM7 C3 C4 H41 109.470 3.000
AM7 C3 C4 N1 109.470 3.000
AM7 H42 C4 H41 107.900 3.000
AM7 H42 C4 N1 109.470 3.000
AM7 H41 C4 N1 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
AM7 CONST_1 O5 C12 N2 C13 180.000 0.000 0
AM7 var_1 C12 N2 C34 H341 -90.032 20.000 1
AM7 CONST_2 C12 N2 C13 C30 180.000 0.000 0
AM7 var_2 N2 C13 C30 C5 -179.947 20.000 2
AM7 var_3 C13 C30 C5 C10 -90.250 20.000 2
AM7 CONST_3 C30 C5 C6 C7 180.000 0.000 0
AM7 CONST_4 C30 C5 C10 C9 180.000 0.000 0
AM7 CONST_5 C5 C10 C9 C8 0.000 0.000 0
AM7 CONST_6 C10 C9 C8 C7 0.000 0.000 0
AM7 CONST_7 C9 C8 C7 C6 0.000 0.000 0
AM7 CONST_8 C8 C7 C6 C5 0.000 0.000 0
AM7 CONST_9 O5 C12 C11 C18 0.000 0.000 0
AM7 CONST_10 C12 C11 C14 N3 0.000 0.000 0
AM7 CONST_11 C11 C14 N3 C13 0.000 0.000 0
AM7 CONST_12 C14 N3 C13 N2 0.000 0.000 0
AM7 CONST_13 C12 C11 C18 C19 0.000 0.000 0
AM7 CONST_14 C11 C18 C17 C16 180.000 0.000 0
AM7 CONST_15 C18 C17 C16 C15 0.000 0.000 0
AM7 CONST_16 C11 C18 C19 C20 180.000 0.000 0
AM7 CONST_17 C18 C19 C20 C15 0.000 0.000 0
AM7 CONST_18 C19 C20 C15 O4 180.000 0.000 0
AM7 CONST_19 C20 C15 C16 F1 180.000 0.000 0
AM7 var_4 C20 C15 O4 C29 -99.057 20.000 1
AM7 var_5 C15 O4 C29 C28 5.545 20.000 1
AM7 CONST_20 O4 C29 C21 C22 0.000 0.000 0
AM7 CONST_21 C29 C21 C22 C23 180.000 0.000 0
AM7 CONST_22 C29 C21 C26 N4 0.000 0.000 0
AM7 CONST_23 O4 C29 C28 C27 180.000 0.000 0
AM7 CONST_24 C29 C28 C27 N4 0.000 0.000 0
AM7 CONST_25 C28 C27 N4 C26 0.000 0.000 0
AM7 CONST_26 C27 N4 C26 C25 180.000 0.000 0
AM7 CONST_27 N4 C26 C25 C24 180.000 0.000 0
AM7 CONST_28 C26 C25 C24 O3 180.000 0.000 0
AM7 CONST_29 C25 C24 C23 C22 0.000 0.000 0
AM7 var_6 C24 C23 O2 C35 179.900 20.000 1
AM7 var_7 C23 O2 C35 H351 179.933 20.000 1
AM7 CONST_30 C24 C23 C22 C21 0.000 0.000 0
AM7 var_8 C25 C24 O3 C31 -0.030 20.000 1
AM7 var_9 C24 O3 C31 C32 179.959 20.000 1
AM7 var_10 O3 C31 C32 C33 179.998 20.000 3
AM7 var_11 C31 C32 C33 N1 -179.990 20.000 3
AM7 var_12 C32 C33 N1 C1 -66.345 20.000 1
AM7 var_13 C33 N1 C4 C3 180.000 20.000 1
AM7 var_14 C33 N1 C1 C2 180.000 20.000 1
AM7 var_15 N1 C1 C2 O1 60.000 20.000 3
AM7 var_16 C1 C2 O1 C3 -60.000 20.000 1
AM7 var_17 C2 O1 C3 C4 60.000 20.000 1
AM7 var_18 O1 C3 C4 N1 -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
AM7 chir_01 N1 C4 C1 C33 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
AM7 plan-1 N3 0.020
AM7 plan-1 C13 0.020
AM7 plan-1 C14 0.020
AM7 plan-1 C11 0.020
AM7 plan-1 C12 0.020
AM7 plan-1 N2 0.020
AM7 plan-1 C30 0.020
AM7 plan-1 C18 0.020
AM7 plan-1 O5 0.020
AM7 plan-1 C34 0.020
AM7 plan-1 H14 0.020
AM7 plan-2 C5 0.020
AM7 plan-2 C6 0.020
AM7 plan-2 C10 0.020
AM7 plan-2 C30 0.020
AM7 plan-2 C7 0.020
AM7 plan-2 C8 0.020
AM7 plan-2 C9 0.020
AM7 plan-2 H6 0.020
AM7 plan-2 H7 0.020
AM7 plan-2 H8 0.020
AM7 plan-2 H10 0.020
AM7 plan-2 H9 0.020
AM7 plan-3 C15 0.020
AM7 plan-3 C20 0.020
AM7 plan-3 O4 0.020
AM7 plan-3 C16 0.020
AM7 plan-3 C17 0.020
AM7 plan-3 C19 0.020
AM7 plan-3 C18 0.020
AM7 plan-3 H17 0.020
AM7 plan-3 H20 0.020
AM7 plan-3 F1 0.020
AM7 plan-3 H19 0.020
AM7 plan-3 C11 0.020
AM7 plan-4 C21 0.020
AM7 plan-4 C22 0.020
AM7 plan-4 C26 0.020
AM7 plan-4 C29 0.020
AM7 plan-4 C28 0.020
AM7 plan-4 N4 0.020
AM7 plan-4 C27 0.020
AM7 plan-4 C23 0.020
AM7 plan-4 H22 0.020
AM7 plan-4 C24 0.020
AM7 plan-4 C25 0.020
AM7 plan-4 O3 0.020
AM7 plan-4 H28 0.020
AM7 plan-4 H25 0.020
AM7 plan-4 O2 0.020
AM7 plan-4 H27 0.020
AM7 plan-4 O4 0.020
# ------------------------------------------------------
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