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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
A4C A4C '"9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-' non-polymer 102 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A4C
#
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
A4C OD2 O O 0.000 0.000 0.000 0.000
A4C CD4 C C 0.000 -0.505 1.099 -0.128
A4C ND3 N NH1 0.000 0.220 2.207 0.120
A4C HND3 H H 0.000 -0.200 3.119 0.013
A4C CD5 C CH2 0.000 1.617 2.088 0.544
A4C HD51 H H 0.000 2.188 1.565 -0.226
A4C HD52 H H 0.000 1.667 1.524 1.478
A4C CD6 C CH2 0.000 2.205 3.484 0.758
A4C HD61 H H 0.000 1.633 4.005 1.528
A4C HD62 H H 0.000 2.154 4.047 -0.176
A4C ND4 N NT 0.000 3.607 3.365 1.184
A4C CD9 C CH3 0.000 3.586 2.965 2.597
A4C HD93 H H 0.000 3.081 3.703 3.165
A4C HD92 H H 0.000 3.082 2.039 2.695
A4C HD91 H H 0.000 4.579 2.866 2.951
A4C CD0 C CH3 0.000 4.179 4.716 1.135
A4C HD03 H H 0.000 5.194 4.681 1.436
A4C HD02 H H 0.000 4.116 5.091 0.147
A4C HD01 H H 0.000 3.640 5.352 1.788
A4C C25 C CR6 0.000 -1.910 1.218 -0.555
A4C C27 C CR66 0.000 -2.711 0.021 -0.829
A4C N12 N NRD6 0.000 -2.187 -1.189 -0.697
A4C C18 C CR66 0.000 -2.894 -2.294 -0.940
A4C C22 C CR66 0.000 -4.249 -2.210 -1.352
A4C C23 C CR16 0.000 -4.974 -3.388 -1.601
A4C H23 H H 0.000 -6.008 -3.334 -1.916
A4C C21 C CR16 0.000 -4.369 -4.598 -1.444
A4C H21 H H 0.000 -4.929 -5.504 -1.636
A4C C20 C CR16 0.000 -3.037 -4.684 -1.041
A4C H20 H H 0.000 -2.578 -5.658 -0.926
A4C C19 C CR16 0.000 -2.305 -3.565 -0.790
A4C H19 H H 0.000 -1.272 -3.652 -0.476
A4C C24 C CR6 0.000 -4.850 -0.944 -1.504
A4C C16 C CR66 0.000 -4.059 0.193 -1.241
A4C C17 C CR16 0.000 -4.589 1.486 -1.367
A4C H17 H H 0.000 -5.620 1.614 -1.675
A4C C15 C CR16 0.000 -3.823 2.581 -1.107
A4C H15 H H 0.000 -4.257 3.567 -1.216
A4C C26 C CR16 0.000 -2.500 2.466 -0.705
A4C H26 H H 0.000 -1.921 3.360 -0.507
A4C N11 N NH1 0.000 -6.162 -0.823 -1.902
A4C HN11 H H 0.000 -6.494 -0.663 -2.842
A4C CX4 C CH2 0.000 -6.985 -0.969 -0.694
A4C HX41 H H 0.000 -6.763 -0.154 -0.002
A4C HX42 H H 0.000 -6.759 -1.923 -0.214
A4C CX5 C CH2 0.000 -8.466 -0.928 -1.077
A4C HX51 H H 0.000 -8.685 -1.742 -1.770
A4C HX52 H H 0.000 -8.690 0.027 -1.557
A4C CX6 C CH2 0.000 -9.322 -1.082 0.182
A4C HX61 H H 0.000 -9.101 -0.267 0.874
A4C HX62 H H 0.000 -9.095 -2.036 0.661
A4C CX3 C CH2 0.000 -10.803 -1.040 -0.201
A4C HX31 H H 0.000 -11.022 -1.855 -0.894
A4C HX32 H H 0.000 -11.027 -0.085 -0.682
A4C CX2 C CH2 0.000 -11.659 -1.193 1.057
A4C HX21 H H 0.000 -11.438 -0.378 1.749
A4C HX22 H H 0.000 -11.433 -2.148 1.537
A4C CX1 C CH2 0.000 -13.141 -1.152 0.675
A4C HX11 H H 0.000 -13.360 -1.967 -0.018
A4C HX12 H H 0.000 -13.365 -0.197 0.194
A4C N9 N NH1 0.000 -13.963 -1.299 1.883
A4C HN9 H H 0.000 -13.632 -1.340 2.836
A4C C9 C CR6 0.000 -15.272 -1.371 1.463
A4C C11 C CR66 0.000 -16.016 -0.205 1.190
A4C C1 C CR16 0.000 -15.444 1.068 1.336
A4C H1 H H 0.000 -14.415 1.158 1.664
A4C C2 C CR16 0.000 -16.168 2.191 1.070
A4C H2 H H 0.000 -15.701 3.161 1.192
A4C C3 C CR16 0.000 -17.487 2.125 0.648
A4C H3 H H 0.000 -18.031 3.040 0.446
A4C C13 C CR66 0.000 -15.915 -2.614 1.292
A4C C8 C CR16 0.000 -15.238 -3.818 1.545
A4C H8 H H 0.000 -14.207 -3.803 1.876
A4C C7 C CR16 0.000 -15.883 -5.004 1.373
A4C H7 H H 0.000 -15.359 -5.932 1.569
A4C C6 C CR16 0.000 -17.211 -5.040 0.946
A4C H6 H H 0.000 -17.703 -5.996 0.815
A4C C5 C CR16 0.000 -17.897 -3.894 0.693
A4C H5 H H 0.000 -18.928 -3.941 0.363
A4C C14 C CR66 0.000 -17.266 -2.647 0.859
A4C N10 N NRD6 0.000 -17.930 -1.515 0.613
A4C C12 C CR66 0.000 -17.366 -0.325 0.766
A4C C4 C CR6 0.000 -18.118 0.900 0.481
A4C CD1 C C 0.000 -19.519 0.833 0.033
A4C OD1 O O 0.000 -20.061 -0.247 -0.110
A4C ND1 N NH1 0.000 -20.201 1.968 -0.221
A4C HND1 H H 0.000 -19.751 2.864 -0.103
A4C CD2 C CH2 0.000 -21.595 1.901 -0.668
A4C HD21 H H 0.000 -22.195 1.394 0.091
A4C HD22 H H 0.000 -21.649 1.343 -1.605
A4C CD3 C CH2 0.000 -22.130 3.317 -0.883
A4C HD31 H H 0.000 -21.528 3.822 -1.641
A4C HD32 H H 0.000 -22.073 3.873 0.055
A4C ND2 N NT 0.000 -23.528 3.250 -1.330
A4C CD7 C CH3 0.000 -23.902 4.608 -1.748
A4C HD73 H H 0.000 -23.268 4.923 -2.536
A4C HD72 H H 0.000 -24.907 4.610 -2.081
A4C HD71 H H 0.000 -23.801 5.270 -0.928
A4C CD8 C CH3 0.000 -24.336 2.935 -0.146
A4C HD83 H H 0.000 -24.128 3.636 0.620
A4C HD82 H H 0.000 -25.364 2.981 -0.397
A4C HD81 H H 0.000 -24.099 1.960 0.194
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
A4C OD2 n/a CD4 START
A4C CD4 OD2 C25 .
A4C ND3 CD4 CD5 .
A4C HND3 ND3 . .
A4C CD5 ND3 CD6 .
A4C HD51 CD5 . .
A4C HD52 CD5 . .
A4C CD6 CD5 ND4 .
A4C HD61 CD6 . .
A4C HD62 CD6 . .
A4C ND4 CD6 CD0 .
A4C CD9 ND4 HD91 .
A4C HD93 CD9 . .
A4C HD92 CD9 . .
A4C HD91 CD9 . .
A4C CD0 ND4 HD01 .
A4C HD03 CD0 . .
A4C HD02 CD0 . .
A4C HD01 CD0 . .
A4C C25 CD4 C27 .
A4C C27 C25 N12 .
A4C N12 C27 C18 .
A4C C18 N12 C22 .
A4C C22 C18 C24 .
A4C C23 C22 C21 .
A4C H23 C23 . .
A4C C21 C23 C20 .
A4C H21 C21 . .
A4C C20 C21 C19 .
A4C H20 C20 . .
A4C C19 C20 H19 .
A4C H19 C19 . .
A4C C24 C22 N11 .
A4C C16 C24 C17 .
A4C C17 C16 C15 .
A4C H17 C17 . .
A4C C15 C17 C26 .
A4C H15 C15 . .
A4C C26 C15 H26 .
A4C H26 C26 . .
A4C N11 C24 CX4 .
A4C HN11 N11 . .
A4C CX4 N11 CX5 .
A4C HX41 CX4 . .
A4C HX42 CX4 . .
A4C CX5 CX4 CX6 .
A4C HX51 CX5 . .
A4C HX52 CX5 . .
A4C CX6 CX5 CX3 .
A4C HX61 CX6 . .
A4C HX62 CX6 . .
A4C CX3 CX6 CX2 .
A4C HX31 CX3 . .
A4C HX32 CX3 . .
A4C CX2 CX3 CX1 .
A4C HX21 CX2 . .
A4C HX22 CX2 . .
A4C CX1 CX2 N9 .
A4C HX11 CX1 . .
A4C HX12 CX1 . .
A4C N9 CX1 C9 .
A4C HN9 N9 . .
A4C C9 N9 C13 .
A4C C11 C9 C1 .
A4C C1 C11 C2 .
A4C H1 C1 . .
A4C C2 C1 C3 .
A4C H2 C2 . .
A4C C3 C2 H3 .
A4C H3 C3 . .
A4C C13 C9 C14 .
A4C C8 C13 C7 .
A4C H8 C8 . .
A4C C7 C8 C6 .
A4C H7 C7 . .
A4C C6 C7 C5 .
A4C H6 C6 . .
A4C C5 C6 H5 .
A4C H5 C5 . .
A4C C14 C13 N10 .
A4C N10 C14 C12 .
A4C C12 N10 C4 .
A4C C4 C12 CD1 .
A4C CD1 C4 ND1 .
A4C OD1 CD1 . .
A4C ND1 CD1 CD2 .
A4C HND1 ND1 . .
A4C CD2 ND1 CD3 .
A4C HD21 CD2 . .
A4C HD22 CD2 . .
A4C CD3 CD2 ND2 .
A4C HD31 CD3 . .
A4C HD32 CD3 . .
A4C ND2 CD3 CD8 .
A4C CD7 ND2 HD71 .
A4C HD73 CD7 . .
A4C HD72 CD7 . .
A4C HD71 CD7 . .
A4C CD8 ND2 HD81 .
A4C HD83 CD8 . .
A4C HD82 CD8 . .
A4C HD81 CD8 . END
A4C C4 C3 . ADD
A4C C12 C11 . ADD
A4C C14 C5 . ADD
A4C C25 C26 . ADD
A4C C27 C16 . ADD
A4C C18 C19 . 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
A4C OD1 CD1 double 1.220 0.020
A4C ND1 CD1 single 1.330 0.020
A4C CD1 C4 single 1.500 0.020
A4C CD2 ND1 single 1.450 0.020
A4C HND1 ND1 single 1.010 0.020
A4C CD3 CD2 single 1.524 0.020
A4C HD21 CD2 single 1.092 0.020
A4C HD22 CD2 single 1.092 0.020
A4C ND2 CD3 single 1.469 0.020
A4C HD31 CD3 single 1.092 0.020
A4C HD32 CD3 single 1.092 0.020
A4C CD8 ND2 single 1.469 0.020
A4C CD7 ND2 single 1.469 0.020
A4C HD81 CD8 single 1.059 0.020
A4C HD82 CD8 single 1.059 0.020
A4C HD83 CD8 single 1.059 0.020
A4C HD71 CD7 single 1.059 0.020
A4C HD72 CD7 single 1.059 0.020
A4C HD73 CD7 single 1.059 0.020
A4C C4 C3 double 1.390 0.020
A4C C4 C12 single 1.490 0.020
A4C C3 C2 single 1.390 0.020
A4C H3 C3 single 1.083 0.020
A4C C2 C1 double 1.390 0.020
A4C H2 C2 single 1.083 0.020
A4C C12 C11 single 1.490 0.020
A4C C12 N10 double 1.350 0.020
A4C C1 C11 single 1.390 0.020
A4C C11 C9 double 1.490 0.020
A4C H1 C1 single 1.083 0.020
A4C N10 C14 single 1.350 0.020
A4C C14 C5 double 1.390 0.020
A4C C14 C13 single 1.490 0.020
A4C C5 C6 single 1.390 0.020
A4C H5 C5 single 1.083 0.020
A4C C6 C7 double 1.390 0.020
A4C H6 C6 single 1.083 0.020
A4C C7 C8 single 1.390 0.020
A4C H7 C7 single 1.083 0.020
A4C C8 C13 double 1.390 0.020
A4C C13 C9 single 1.490 0.020
A4C H8 C8 single 1.083 0.020
A4C C9 N9 single 1.350 0.020
A4C N9 CX1 single 1.450 0.020
A4C HN9 N9 single 1.010 0.020
A4C CX1 CX2 single 1.524 0.020
A4C HX11 CX1 single 1.092 0.020
A4C HX12 CX1 single 1.092 0.020
A4C CX2 CX3 single 1.524 0.020
A4C HX21 CX2 single 1.092 0.020
A4C HX22 CX2 single 1.092 0.020
A4C CX3 CX6 single 1.524 0.020
A4C HX31 CX3 single 1.092 0.020
A4C HX32 CX3 single 1.092 0.020
A4C CD4 OD2 double 1.220 0.020
A4C ND3 CD4 single 1.330 0.020
A4C C25 CD4 single 1.500 0.020
A4C CD5 ND3 single 1.450 0.020
A4C HND3 ND3 single 1.010 0.020
A4C CD6 CD5 single 1.524 0.020
A4C HD51 CD5 single 1.092 0.020
A4C HD52 CD5 single 1.092 0.020
A4C ND4 CD6 single 1.469 0.020
A4C HD61 CD6 single 1.092 0.020
A4C HD62 CD6 single 1.092 0.020
A4C CD0 ND4 single 1.469 0.020
A4C CD9 ND4 single 1.469 0.020
A4C HD01 CD0 single 1.059 0.020
A4C HD02 CD0 single 1.059 0.020
A4C HD03 CD0 single 1.059 0.020
A4C HD91 CD9 single 1.059 0.020
A4C HD92 CD9 single 1.059 0.020
A4C HD93 CD9 single 1.059 0.020
A4C C25 C26 single 1.390 0.020
A4C C27 C25 double 1.490 0.020
A4C C26 C15 double 1.390 0.020
A4C H26 C26 single 1.083 0.020
A4C C15 C17 single 1.390 0.020
A4C H15 C15 single 1.083 0.020
A4C C27 C16 single 1.490 0.020
A4C N12 C27 single 1.350 0.020
A4C C17 C16 double 1.390 0.020
A4C C16 C24 single 1.490 0.020
A4C H17 C17 single 1.083 0.020
A4C C18 N12 double 1.350 0.020
A4C C18 C19 single 1.390 0.020
A4C C22 C18 single 1.490 0.020
A4C C19 C20 double 1.390 0.020
A4C H19 C19 single 1.083 0.020
A4C C20 C21 single 1.390 0.020
A4C H20 C20 single 1.083 0.020
A4C C21 C23 double 1.390 0.020
A4C H21 C21 single 1.083 0.020
A4C C23 C22 single 1.390 0.020
A4C C24 C22 double 1.490 0.020
A4C H23 C23 single 1.083 0.020
A4C N11 C24 single 1.350 0.020
A4C CX4 N11 single 1.450 0.020
A4C HN11 N11 single 1.010 0.020
A4C CX5 CX4 single 1.524 0.020
A4C HX41 CX4 single 1.092 0.020
A4C HX42 CX4 single 1.092 0.020
A4C CX6 CX5 single 1.524 0.020
A4C HX51 CX5 single 1.092 0.020
A4C HX52 CX5 single 1.092 0.020
A4C HX61 CX6 single 1.092 0.020
A4C HX62 CX6 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
A4C OD2 CD4 ND3 123.000 3.000
A4C OD2 CD4 C25 120.500 3.000
A4C ND3 CD4 C25 120.000 3.000
A4C CD4 ND3 HND3 120.000 3.000
A4C CD4 ND3 CD5 121.500 3.000
A4C HND3 ND3 CD5 118.500 3.000
A4C ND3 CD5 HD51 109.470 3.000
A4C ND3 CD5 HD52 109.470 3.000
A4C ND3 CD5 CD6 112.000 3.000
A4C HD51 CD5 HD52 107.900 3.000
A4C HD51 CD5 CD6 109.470 3.000
A4C HD52 CD5 CD6 109.470 3.000
A4C CD5 CD6 HD61 109.470 3.000
A4C CD5 CD6 HD62 109.470 3.000
A4C CD5 CD6 ND4 109.470 3.000
A4C HD61 CD6 HD62 107.900 3.000
A4C HD61 CD6 ND4 109.470 3.000
A4C HD62 CD6 ND4 109.470 3.000
A4C CD6 ND4 CD9 109.470 3.000
A4C CD6 ND4 CD0 109.470 3.000
A4C CD9 ND4 CD0 109.470 3.000
A4C ND4 CD9 HD93 109.470 3.000
A4C ND4 CD9 HD92 109.470 3.000
A4C ND4 CD9 HD91 109.470 3.000
A4C HD93 CD9 HD92 109.470 3.000
A4C HD93 CD9 HD91 109.470 3.000
A4C HD92 CD9 HD91 109.470 3.000
A4C ND4 CD0 HD03 109.470 3.000
A4C ND4 CD0 HD02 109.470 3.000
A4C ND4 CD0 HD01 109.470 3.000
A4C HD03 CD0 HD02 109.470 3.000
A4C HD03 CD0 HD01 109.470 3.000
A4C HD02 CD0 HD01 109.470 3.000
A4C CD4 C25 C27 120.000 3.000
A4C CD4 C25 C26 120.000 3.000
A4C C27 C25 C26 120.000 3.000
A4C C25 C27 N12 120.000 3.000
A4C C25 C27 C16 120.000 3.000
A4C N12 C27 C16 120.000 3.000
A4C C27 N12 C18 120.000 3.000
A4C N12 C18 C22 120.000 3.000
A4C N12 C18 C19 120.000 3.000
A4C C22 C18 C19 120.000 3.000
A4C C18 C22 C23 120.000 3.000
A4C C18 C22 C24 120.000 3.000
A4C C23 C22 C24 120.000 3.000
A4C C22 C23 H23 120.000 3.000
A4C C22 C23 C21 120.000 3.000
A4C H23 C23 C21 120.000 3.000
A4C C23 C21 H21 120.000 3.000
A4C C23 C21 C20 120.000 3.000
A4C H21 C21 C20 120.000 3.000
A4C C21 C20 H20 120.000 3.000
A4C C21 C20 C19 120.000 3.000
A4C H20 C20 C19 120.000 3.000
A4C C20 C19 H19 120.000 3.000
A4C C20 C19 C18 120.000 3.000
A4C H19 C19 C18 120.000 3.000
A4C C22 C24 C16 120.000 3.000
A4C C22 C24 N11 120.000 3.000
A4C C16 C24 N11 120.000 3.000
A4C C24 C16 C17 120.000 3.000
A4C C24 C16 C27 120.000 3.000
A4C C17 C16 C27 120.000 3.000
A4C C16 C17 H17 120.000 3.000
A4C C16 C17 C15 120.000 3.000
A4C H17 C17 C15 120.000 3.000
A4C C17 C15 H15 120.000 3.000
A4C C17 C15 C26 120.000 3.000
A4C H15 C15 C26 120.000 3.000
A4C C15 C26 H26 120.000 3.000
A4C C15 C26 C25 120.000 3.000
A4C H26 C26 C25 120.000 3.000
A4C C24 N11 HN11 120.000 3.000
A4C C24 N11 CX4 120.000 3.000
A4C HN11 N11 CX4 118.500 3.000
A4C N11 CX4 HX41 109.470 3.000
A4C N11 CX4 HX42 109.470 3.000
A4C N11 CX4 CX5 112.000 3.000
A4C HX41 CX4 HX42 107.900 3.000
A4C HX41 CX4 CX5 109.470 3.000
A4C HX42 CX4 CX5 109.470 3.000
A4C CX4 CX5 HX51 109.470 3.000
A4C CX4 CX5 HX52 109.470 3.000
A4C CX4 CX5 CX6 111.000 3.000
A4C HX51 CX5 HX52 107.900 3.000
A4C HX51 CX5 CX6 109.470 3.000
A4C HX52 CX5 CX6 109.470 3.000
A4C CX5 CX6 HX61 109.470 3.000
A4C CX5 CX6 HX62 109.470 3.000
A4C CX5 CX6 CX3 111.000 3.000
A4C HX61 CX6 HX62 107.900 3.000
A4C HX61 CX6 CX3 109.470 3.000
A4C HX62 CX6 CX3 109.470 3.000
A4C CX6 CX3 HX31 109.470 3.000
A4C CX6 CX3 HX32 109.470 3.000
A4C CX6 CX3 CX2 111.000 3.000
A4C HX31 CX3 HX32 107.900 3.000
A4C HX31 CX3 CX2 109.470 3.000
A4C HX32 CX3 CX2 109.470 3.000
A4C CX3 CX2 HX21 109.470 3.000
A4C CX3 CX2 HX22 109.470 3.000
A4C CX3 CX2 CX1 111.000 3.000
A4C HX21 CX2 HX22 107.900 3.000
A4C HX21 CX2 CX1 109.470 3.000
A4C HX22 CX2 CX1 109.470 3.000
A4C CX2 CX1 HX11 109.470 3.000
A4C CX2 CX1 HX12 109.470 3.000
A4C CX2 CX1 N9 112.000 3.000
A4C HX11 CX1 HX12 107.900 3.000
A4C HX11 CX1 N9 109.470 3.000
A4C HX12 CX1 N9 109.470 3.000
A4C CX1 N9 HN9 118.500 3.000
A4C CX1 N9 C9 120.000 3.000
A4C HN9 N9 C9 120.000 3.000
A4C N9 C9 C11 120.000 3.000
A4C N9 C9 C13 120.000 3.000
A4C C11 C9 C13 120.000 3.000
A4C C9 C11 C1 120.000 3.000
A4C C9 C11 C12 120.000 3.000
A4C C1 C11 C12 120.000 3.000
A4C C11 C1 H1 120.000 3.000
A4C C11 C1 C2 120.000 3.000
A4C H1 C1 C2 120.000 3.000
A4C C1 C2 H2 120.000 3.000
A4C C1 C2 C3 120.000 3.000
A4C H2 C2 C3 120.000 3.000
A4C C2 C3 H3 120.000 3.000
A4C C2 C3 C4 120.000 3.000
A4C H3 C3 C4 120.000 3.000
A4C C9 C13 C8 120.000 3.000
A4C C9 C13 C14 120.000 3.000
A4C C8 C13 C14 120.000 3.000
A4C C13 C8 H8 120.000 3.000
A4C C13 C8 C7 120.000 3.000
A4C H8 C8 C7 120.000 3.000
A4C C8 C7 H7 120.000 3.000
A4C C8 C7 C6 120.000 3.000
A4C H7 C7 C6 120.000 3.000
A4C C7 C6 H6 120.000 3.000
A4C C7 C6 C5 120.000 3.000
A4C H6 C6 C5 120.000 3.000
A4C C6 C5 H5 120.000 3.000
A4C C6 C5 C14 120.000 3.000
A4C H5 C5 C14 120.000 3.000
A4C C13 C14 N10 120.000 3.000
A4C C13 C14 C5 120.000 3.000
A4C N10 C14 C5 120.000 3.000
A4C C14 N10 C12 120.000 3.000
A4C N10 C12 C4 120.000 3.000
A4C N10 C12 C11 120.000 3.000
A4C C4 C12 C11 120.000 3.000
A4C C12 C4 CD1 120.000 3.000
A4C C12 C4 C3 120.000 3.000
A4C CD1 C4 C3 120.000 3.000
A4C C4 CD1 OD1 120.500 3.000
A4C C4 CD1 ND1 120.000 3.000
A4C OD1 CD1 ND1 123.000 3.000
A4C CD1 ND1 HND1 120.000 3.000
A4C CD1 ND1 CD2 121.500 3.000
A4C HND1 ND1 CD2 118.500 3.000
A4C ND1 CD2 HD21 109.470 3.000
A4C ND1 CD2 HD22 109.470 3.000
A4C ND1 CD2 CD3 112.000 3.000
A4C HD21 CD2 HD22 107.900 3.000
A4C HD21 CD2 CD3 109.470 3.000
A4C HD22 CD2 CD3 109.470 3.000
A4C CD2 CD3 HD31 109.470 3.000
A4C CD2 CD3 HD32 109.470 3.000
A4C CD2 CD3 ND2 109.470 3.000
A4C HD31 CD3 HD32 107.900 3.000
A4C HD31 CD3 ND2 109.470 3.000
A4C HD32 CD3 ND2 109.470 3.000
A4C CD3 ND2 CD7 109.470 3.000
A4C CD3 ND2 CD8 109.470 3.000
A4C CD7 ND2 CD8 109.470 3.000
A4C ND2 CD7 HD73 109.470 3.000
A4C ND2 CD7 HD72 109.470 3.000
A4C ND2 CD7 HD71 109.470 3.000
A4C HD73 CD7 HD72 109.470 3.000
A4C HD73 CD7 HD71 109.470 3.000
A4C HD72 CD7 HD71 109.470 3.000
A4C ND2 CD8 HD83 109.470 3.000
A4C ND2 CD8 HD82 109.470 3.000
A4C ND2 CD8 HD81 109.470 3.000
A4C HD83 CD8 HD82 109.470 3.000
A4C HD83 CD8 HD81 109.470 3.000
A4C HD82 CD8 HD81 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
A4C CONST_1 OD2 CD4 ND3 CD5 0.000 0.000 0
A4C var_1 CD4 ND3 CD5 CD6 -179.945 20.000 3
A4C var_2 ND3 CD5 CD6 ND4 -179.989 20.000 3
A4C var_3 CD5 CD6 ND4 CD0 169.943 20.000 1
A4C var_4 CD6 ND4 CD9 HD91 179.988 20.000 1
A4C var_5 CD6 ND4 CD0 HD01 59.988 20.000 1
A4C var_6 OD2 CD4 C25 C27 -0.028 20.000 1
A4C CONST_2 CD4 C25 C26 C15 180.000 0.000 0
A4C CONST_3 CD4 C25 C27 N12 0.000 0.000 0
A4C CONST_4 C25 C27 C16 C24 180.000 0.000 0
A4C CONST_5 C25 C27 N12 C18 180.000 0.000 0
A4C CONST_6 C27 N12 C18 C22 0.000 0.000 0
A4C CONST_7 N12 C18 C19 C20 180.000 0.000 0
A4C CONST_8 N12 C18 C22 C24 0.000 0.000 0
A4C CONST_9 C18 C22 C23 C21 0.000 0.000 0
A4C CONST_10 C22 C23 C21 C20 0.000 0.000 0
A4C CONST_11 C23 C21 C20 C19 0.000 0.000 0
A4C CONST_12 C21 C20 C19 C18 0.000 0.000 0
A4C CONST_13 C18 C22 C24 N11 180.000 0.000 0
A4C CONST_14 C22 C24 C16 C17 180.000 0.000 0
A4C CONST_15 C24 C16 C17 C15 180.000 0.000 0
A4C CONST_16 C16 C17 C15 C26 0.000 0.000 0
A4C CONST_17 C17 C15 C26 C25 0.000 0.000 0
A4C var_7 C22 C24 N11 CX4 83.798 20.000 1
A4C var_8 C24 N11 CX4 CX5 -176.650 20.000 3
A4C var_9 N11 CX4 CX5 CX6 179.943 20.000 3
A4C var_10 CX4 CX5 CX6 CX3 180.000 20.000 3
A4C var_11 CX5 CX6 CX3 CX2 -179.961 20.000 3
A4C var_12 CX6 CX3 CX2 CX1 -180.000 20.000 3
A4C var_13 CX3 CX2 CX1 N9 179.977 20.000 3
A4C var_14 CX2 CX1 N9 C9 -174.899 20.000 3
A4C var_15 CX1 N9 C9 C13 96.733 20.000 1
A4C CONST_18 N9 C9 C11 C1 0.000 0.000 0
A4C CONST_19 C9 C11 C1 C2 180.000 0.000 0
A4C CONST_20 C11 C1 C2 C3 0.000 0.000 0
A4C CONST_21 C1 C2 C3 C4 0.000 0.000 0
A4C CONST_22 N9 C9 C13 C14 180.000 0.000 0
A4C CONST_23 C9 C13 C8 C7 180.000 0.000 0
A4C CONST_24 C13 C8 C7 C6 0.000 0.000 0
A4C CONST_25 C8 C7 C6 C5 0.000 0.000 0
A4C CONST_26 C7 C6 C5 C14 0.000 0.000 0
A4C CONST_27 C9 C13 C14 N10 0.000 0.000 0
A4C CONST_28 C13 C14 C5 C6 0.000 0.000 0
A4C CONST_29 C13 C14 N10 C12 0.000 0.000 0
A4C CONST_30 C14 N10 C12 C4 180.000 0.000 0
A4C CONST_31 N10 C12 C11 C9 0.000 0.000 0
A4C CONST_32 N10 C12 C4 CD1 0.000 0.000 0
A4C CONST_33 C12 C4 C3 C2 0.000 0.000 0
A4C var_16 C12 C4 CD1 ND1 179.732 20.000 1
A4C CONST_34 C4 CD1 ND1 CD2 180.000 0.000 0
A4C var_17 CD1 ND1 CD2 CD3 -179.990 20.000 3
A4C var_18 ND1 CD2 CD3 ND2 -179.987 20.000 3
A4C var_19 CD2 CD3 ND2 CD8 76.187 20.000 1
A4C var_20 CD3 ND2 CD7 HD71 -60.028 20.000 1
A4C var_21 CD3 ND2 CD8 HD81 -66.185 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
A4C chir_01 ND2 CD3 CD8 CD7 negativ
A4C chir_02 ND4 CD6 CD0 CD9 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
A4C plan-1 CD1 0.020
A4C plan-1 OD1 0.020
A4C plan-1 ND1 0.020
A4C plan-1 C4 0.020
A4C plan-1 HND1 0.020
A4C plan-2 ND1 0.020
A4C plan-2 CD1 0.020
A4C plan-2 CD2 0.020
A4C plan-2 HND1 0.020
A4C plan-3 C4 0.020
A4C plan-3 CD1 0.020
A4C plan-3 C3 0.020
A4C plan-3 C12 0.020
A4C plan-3 C2 0.020
A4C plan-3 C1 0.020
A4C plan-3 H3 0.020
A4C plan-3 H2 0.020
A4C plan-3 C11 0.020
A4C plan-3 N10 0.020
A4C plan-3 C9 0.020
A4C plan-3 H1 0.020
A4C plan-3 C14 0.020
A4C plan-3 C5 0.020
A4C plan-3 C13 0.020
A4C plan-3 C6 0.020
A4C plan-3 C7 0.020
A4C plan-3 C8 0.020
A4C plan-3 H5 0.020
A4C plan-3 H6 0.020
A4C plan-3 H7 0.020
A4C plan-3 H8 0.020
A4C plan-3 N9 0.020
A4C plan-3 HN9 0.020
A4C plan-4 N9 0.020
A4C plan-4 C9 0.020
A4C plan-4 CX1 0.020
A4C plan-4 HN9 0.020
A4C plan-5 CD4 0.020
A4C plan-5 OD2 0.020
A4C plan-5 ND3 0.020
A4C plan-5 C25 0.020
A4C plan-5 HND3 0.020
A4C plan-6 ND3 0.020
A4C plan-6 CD4 0.020
A4C plan-6 CD5 0.020
A4C plan-6 HND3 0.020
A4C plan-7 C25 0.020
A4C plan-7 CD4 0.020
A4C plan-7 C26 0.020
A4C plan-7 C27 0.020
A4C plan-7 C15 0.020
A4C plan-7 C17 0.020
A4C plan-7 H26 0.020
A4C plan-7 H15 0.020
A4C plan-7 C16 0.020
A4C plan-7 N12 0.020
A4C plan-7 C24 0.020
A4C plan-7 H17 0.020
A4C plan-7 C18 0.020
A4C plan-7 C19 0.020
A4C plan-7 C22 0.020
A4C plan-7 C20 0.020
A4C plan-7 C21 0.020
A4C plan-7 C23 0.020
A4C plan-7 H19 0.020
A4C plan-7 H20 0.020
A4C plan-7 H21 0.020
A4C plan-7 H23 0.020
A4C plan-7 N11 0.020
A4C plan-7 HN11 0.020
A4C plan-8 N11 0.020
A4C plan-8 C24 0.020
A4C plan-8 CX4 0.020
A4C plan-8 HN11 0.020
# ------------------------------------------------------
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