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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
AA7 AA7 'N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-' non-polymer 77 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AA7
#
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
AA7 H42 H H 0.000 0.002 0.000 0.001
AA7 C42 C CR16 0.000 -0.951 -0.208 -0.468
AA7 C33 C CR66 0.000 -1.757 0.850 -0.928
AA7 N32 N NRD6 0.000 -1.372 2.120 -0.797
AA7 C26 C CR6 0.000 -2.109 3.134 -1.218
AA7 C31 C CH2 0.000 -1.555 4.520 -1.000
AA7 H311 H H 0.000 -0.488 4.514 -1.231
AA7 H312 H H 0.000 -1.699 4.797 0.046
AA7 C30 C CH2 0.000 -2.265 5.531 -1.898
AA7 H301 H H 0.000 -2.008 5.347 -2.943
AA7 H302 H H 0.000 -1.969 6.545 -1.624
AA7 C29 C CH2 0.000 -3.778 5.369 -1.706
AA7 H291 H H 0.000 -4.307 6.189 -2.197
AA7 H292 H H 0.000 -4.022 5.367 -0.641
AA7 C28 C CH2 0.000 -4.203 4.042 -2.330
AA7 H282 H H 0.000 -4.111 4.116 -3.416
AA7 H281 H H 0.000 -5.244 3.844 -2.067
AA7 C41 C CR16 0.000 -1.373 -1.492 -0.616
AA7 H41 H H 0.000 -0.749 -2.303 -0.260
AA7 C40 C CR16 0.000 -2.596 -1.782 -1.217
AA7 H40 H H 0.000 -2.909 -2.814 -1.322
AA7 C39 C CR16 0.000 -3.403 -0.784 -1.675
AA7 H39 H H 0.000 -4.350 -1.021 -2.145
AA7 C34 C CR66 0.000 -3.001 0.551 -1.533
AA7 C35 C CR6 0.000 -3.800 1.619 -1.998
AA7 C27 C CR6 0.000 -3.333 2.919 -1.828
AA7 N36 N NH1 0.000 -5.023 1.378 -2.605
AA7 H36 H H 0.000 -5.206 1.337 -3.597
AA7 C19 C CH2 0.000 -6.002 1.195 -1.524
AA7 H191 H H 0.000 -6.096 2.124 -0.958
AA7 H192 H H 0.000 -5.664 0.398 -0.859
AA7 C20 C CH2 0.000 -7.359 0.822 -2.123
AA7 H201 H H 0.000 -7.263 -0.107 -2.690
AA7 H202 H H 0.000 -7.694 1.620 -2.789
AA7 C21 C CH2 0.000 -8.377 0.632 -0.998
AA7 H211 H H 0.000 -8.471 1.561 -0.432
AA7 H212 H H 0.000 -8.039 -0.166 -0.333
AA7 C22 C CH2 0.000 -9.735 0.258 -1.596
AA7 H221 H H 0.000 -9.639 -0.671 -2.162
AA7 H222 H H 0.000 -10.071 1.056 -2.262
AA7 C23 C CH2 0.000 -10.754 0.067 -0.470
AA7 H231 H H 0.000 -10.847 0.996 0.096
AA7 H232 H H 0.000 -10.416 -0.730 0.194
AA7 C24 C CH2 0.000 -12.112 -0.306 -1.070
AA7 H241 H H 0.000 -12.016 -1.234 -1.637
AA7 H242 H H 0.000 -12.448 0.493 -1.734
AA7 C25 C CH2 0.000 -13.130 -0.497 0.056
AA7 H251 H H 0.000 -13.224 0.432 0.623
AA7 H252 H H 0.000 -12.792 -1.294 0.720
AA7 N11 N NH1 0.000 -14.434 -0.855 -0.519
AA7 H11 H H 0.000 -14.669 -0.895 -1.500
AA7 C10 C CR6 0.000 -15.278 -1.128 0.546
AA7 C2 C CR6 0.000 -15.491 -2.436 0.970
AA7 C9 C CR66 0.000 -15.938 -0.083 1.232
AA7 C14 C CR16 0.000 -15.776 1.258 0.859
AA7 H14 H H 0.000 -15.128 1.519 0.032
AA7 C15 C CR16 0.000 -16.438 2.232 1.545
AA7 H15 H H 0.000 -16.310 3.269 1.259
AA7 C16 C CR16 0.000 -17.278 1.910 2.609
AA7 H16 H H 0.000 -17.793 2.701 3.139
AA7 C17 C CR16 0.000 -17.461 0.617 2.992
AA7 H17 H H 0.000 -18.118 0.384 3.820
AA7 C8 C CR66 0.000 -16.794 -0.415 2.308
AA7 N7 N NRD6 0.000 -16.952 -1.692 2.660
AA7 C1 C CR6 0.000 -16.337 -2.683 2.036
AA7 C6 C CH2 0.000 -16.601 -4.079 2.544
AA7 H6C1 H H 0.000 -17.665 -4.178 2.768
AA7 H6C2 H H 0.000 -16.022 -4.239 3.456
AA7 C5 C CH2 0.000 -16.202 -5.117 1.497
AA7 H5C1 H H 0.000 -16.874 -5.059 0.639
AA7 H5C2 H H 0.000 -16.249 -6.119 1.929
AA7 C4 C CH2 0.000 -14.766 -4.821 1.045
AA7 H4C1 H H 0.000 -14.391 -5.642 0.431
AA7 H4C2 H H 0.000 -14.119 -4.694 1.916
AA7 C3 C CH2 0.000 -14.777 -3.533 0.225
AA7 H3C2 H H 0.000 -15.285 -3.722 -0.723
AA7 H3C1 H H 0.000 -13.746 -3.231 0.030
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
AA7 H42 n/a C42 START
AA7 C42 H42 C41 .
AA7 C33 C42 N32 .
AA7 N32 C33 C26 .
AA7 C26 N32 C31 .
AA7 C31 C26 C30 .
AA7 H311 C31 . .
AA7 H312 C31 . .
AA7 C30 C31 C29 .
AA7 H301 C30 . .
AA7 H302 C30 . .
AA7 C29 C30 C28 .
AA7 H291 C29 . .
AA7 H292 C29 . .
AA7 C28 C29 H281 .
AA7 H282 C28 . .
AA7 H281 C28 . .
AA7 C41 C42 C40 .
AA7 H41 C41 . .
AA7 C40 C41 C39 .
AA7 H40 C40 . .
AA7 C39 C40 C34 .
AA7 H39 C39 . .
AA7 C34 C39 C35 .
AA7 C35 C34 N36 .
AA7 C27 C35 . .
AA7 N36 C35 C19 .
AA7 H36 N36 . .
AA7 C19 N36 C20 .
AA7 H191 C19 . .
AA7 H192 C19 . .
AA7 C20 C19 C21 .
AA7 H201 C20 . .
AA7 H202 C20 . .
AA7 C21 C20 C22 .
AA7 H211 C21 . .
AA7 H212 C21 . .
AA7 C22 C21 C23 .
AA7 H221 C22 . .
AA7 H222 C22 . .
AA7 C23 C22 C24 .
AA7 H231 C23 . .
AA7 H232 C23 . .
AA7 C24 C23 C25 .
AA7 H241 C24 . .
AA7 H242 C24 . .
AA7 C25 C24 N11 .
AA7 H251 C25 . .
AA7 H252 C25 . .
AA7 N11 C25 C10 .
AA7 H11 N11 . .
AA7 C10 N11 C9 .
AA7 C2 C10 . .
AA7 C9 C10 C14 .
AA7 C14 C9 C15 .
AA7 H14 C14 . .
AA7 C15 C14 C16 .
AA7 H15 C15 . .
AA7 C16 C15 C17 .
AA7 H16 C16 . .
AA7 C17 C16 C8 .
AA7 H17 C17 . .
AA7 C8 C17 N7 .
AA7 N7 C8 C1 .
AA7 C1 N7 C6 .
AA7 C6 C1 C5 .
AA7 H6C1 C6 . .
AA7 H6C2 C6 . .
AA7 C5 C6 C4 .
AA7 H5C1 C5 . .
AA7 H5C2 C5 . .
AA7 C4 C5 C3 .
AA7 H4C1 C4 . .
AA7 H4C2 C4 . .
AA7 C3 C4 H3C1 .
AA7 H3C2 C3 . .
AA7 H3C1 C3 . END
AA7 C1 C2 . ADD
AA7 C2 C3 . ADD
AA7 C8 C9 . ADD
AA7 C26 C27 . ADD
AA7 C27 C28 . ADD
AA7 C33 C34 . 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
AA7 C1 C2 double 1.487 0.020
AA7 C6 C1 single 1.511 0.020
AA7 C1 N7 single 1.350 0.020
AA7 C2 C3 single 1.511 0.020
AA7 C2 C10 single 1.487 0.020
AA7 C3 C4 single 1.524 0.020
AA7 H3C1 C3 single 1.092 0.020
AA7 H3C2 C3 single 1.092 0.020
AA7 C4 C5 single 1.524 0.020
AA7 H4C1 C4 single 1.092 0.020
AA7 H4C2 C4 single 1.092 0.020
AA7 C5 C6 single 1.524 0.020
AA7 H5C1 C5 single 1.092 0.020
AA7 H5C2 C5 single 1.092 0.020
AA7 H6C1 C6 single 1.092 0.020
AA7 H6C2 C6 single 1.092 0.020
AA7 N7 C8 double 1.350 0.020
AA7 C8 C9 single 1.490 0.020
AA7 C8 C17 single 1.390 0.020
AA7 C9 C10 double 1.490 0.020
AA7 C14 C9 single 1.390 0.020
AA7 C10 N11 single 1.350 0.020
AA7 N11 C25 single 1.450 0.020
AA7 H11 N11 single 1.010 0.020
AA7 C15 C14 double 1.390 0.020
AA7 H14 C14 single 1.083 0.020
AA7 C16 C15 single 1.390 0.020
AA7 H15 C15 single 1.083 0.020
AA7 C17 C16 double 1.390 0.020
AA7 H16 C16 single 1.083 0.020
AA7 H17 C17 single 1.083 0.020
AA7 C20 C19 single 1.524 0.020
AA7 C19 N36 single 1.450 0.020
AA7 H191 C19 single 1.092 0.020
AA7 H192 C19 single 1.092 0.020
AA7 C21 C20 single 1.524 0.020
AA7 H201 C20 single 1.092 0.020
AA7 H202 C20 single 1.092 0.020
AA7 C22 C21 single 1.524 0.020
AA7 H211 C21 single 1.092 0.020
AA7 H212 C21 single 1.092 0.020
AA7 C23 C22 single 1.524 0.020
AA7 H221 C22 single 1.092 0.020
AA7 H222 C22 single 1.092 0.020
AA7 C24 C23 single 1.524 0.020
AA7 H231 C23 single 1.092 0.020
AA7 H232 C23 single 1.092 0.020
AA7 C25 C24 single 1.524 0.020
AA7 H241 C24 single 1.092 0.020
AA7 H242 C24 single 1.092 0.020
AA7 H251 C25 single 1.092 0.020
AA7 H252 C25 single 1.092 0.020
AA7 C26 C27 double 1.487 0.020
AA7 C31 C26 single 1.511 0.020
AA7 C26 N32 single 1.350 0.020
AA7 C27 C28 single 1.511 0.020
AA7 C27 C35 single 1.487 0.020
AA7 C28 C29 single 1.524 0.020
AA7 H281 C28 single 1.092 0.020
AA7 H282 C28 single 1.092 0.020
AA7 C29 C30 single 1.524 0.020
AA7 H291 C29 single 1.092 0.020
AA7 H292 C29 single 1.092 0.020
AA7 C30 C31 single 1.524 0.020
AA7 H301 C30 single 1.092 0.020
AA7 H302 C30 single 1.092 0.020
AA7 H311 C31 single 1.092 0.020
AA7 H312 C31 single 1.092 0.020
AA7 N32 C33 double 1.350 0.020
AA7 C33 C34 single 1.490 0.020
AA7 C33 C42 single 1.390 0.020
AA7 C35 C34 double 1.490 0.020
AA7 C34 C39 single 1.390 0.020
AA7 N36 C35 single 1.350 0.020
AA7 H36 N36 single 1.010 0.020
AA7 C39 C40 double 1.390 0.020
AA7 H39 C39 single 1.083 0.020
AA7 C40 C41 single 1.390 0.020
AA7 H40 C40 single 1.083 0.020
AA7 C41 C42 double 1.390 0.020
AA7 H41 C41 single 1.083 0.020
AA7 C42 H42 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
AA7 H42 C42 C33 120.000 3.000
AA7 H42 C42 C41 120.000 3.000
AA7 C33 C42 C41 120.000 3.000
AA7 C42 C33 N32 120.000 3.000
AA7 C42 C33 C34 120.000 3.000
AA7 N32 C33 C34 120.000 3.000
AA7 C33 N32 C26 120.000 3.000
AA7 N32 C26 C31 120.000 3.000
AA7 N32 C26 C27 120.000 3.000
AA7 C31 C26 C27 120.000 3.000
AA7 C26 C31 H311 109.470 3.000
AA7 C26 C31 H312 109.470 3.000
AA7 C26 C31 C30 109.470 3.000
AA7 H311 C31 H312 107.900 3.000
AA7 H311 C31 C30 109.470 3.000
AA7 H312 C31 C30 109.470 3.000
AA7 C31 C30 H301 109.470 3.000
AA7 C31 C30 H302 109.470 3.000
AA7 C31 C30 C29 111.000 3.000
AA7 H301 C30 H302 107.900 3.000
AA7 H301 C30 C29 109.470 3.000
AA7 H302 C30 C29 109.470 3.000
AA7 C30 C29 H291 109.470 3.000
AA7 C30 C29 H292 109.470 3.000
AA7 C30 C29 C28 111.000 3.000
AA7 H291 C29 H292 107.900 3.000
AA7 H291 C29 C28 109.470 3.000
AA7 H292 C29 C28 109.470 3.000
AA7 C29 C28 H282 109.470 3.000
AA7 C29 C28 H281 109.470 3.000
AA7 C29 C28 C27 109.470 3.000
AA7 H282 C28 H281 107.900 3.000
AA7 H282 C28 C27 109.470 3.000
AA7 H281 C28 C27 109.470 3.000
AA7 C42 C41 H41 120.000 3.000
AA7 C42 C41 C40 120.000 3.000
AA7 H41 C41 C40 120.000 3.000
AA7 C41 C40 H40 120.000 3.000
AA7 C41 C40 C39 120.000 3.000
AA7 H40 C40 C39 120.000 3.000
AA7 C40 C39 H39 120.000 3.000
AA7 C40 C39 C34 120.000 3.000
AA7 H39 C39 C34 120.000 3.000
AA7 C39 C34 C35 120.000 3.000
AA7 C39 C34 C33 120.000 3.000
AA7 C35 C34 C33 120.000 3.000
AA7 C34 C35 C27 120.000 3.000
AA7 C34 C35 N36 120.000 3.000
AA7 C27 C35 N36 120.000 3.000
AA7 C35 C27 C26 120.000 3.000
AA7 C35 C27 C28 120.000 3.000
AA7 C26 C27 C28 120.000 3.000
AA7 C35 N36 H36 120.000 3.000
AA7 C35 N36 C19 120.000 3.000
AA7 H36 N36 C19 118.500 3.000
AA7 N36 C19 H191 109.470 3.000
AA7 N36 C19 H192 109.470 3.000
AA7 N36 C19 C20 112.000 3.000
AA7 H191 C19 H192 107.900 3.000
AA7 H191 C19 C20 109.470 3.000
AA7 H192 C19 C20 109.470 3.000
AA7 C19 C20 H201 109.470 3.000
AA7 C19 C20 H202 109.470 3.000
AA7 C19 C20 C21 111.000 3.000
AA7 H201 C20 H202 107.900 3.000
AA7 H201 C20 C21 109.470 3.000
AA7 H202 C20 C21 109.470 3.000
AA7 C20 C21 H211 109.470 3.000
AA7 C20 C21 H212 109.470 3.000
AA7 C20 C21 C22 111.000 3.000
AA7 H211 C21 H212 107.900 3.000
AA7 H211 C21 C22 109.470 3.000
AA7 H212 C21 C22 109.470 3.000
AA7 C21 C22 H221 109.470 3.000
AA7 C21 C22 H222 109.470 3.000
AA7 C21 C22 C23 111.000 3.000
AA7 H221 C22 H222 107.900 3.000
AA7 H221 C22 C23 109.470 3.000
AA7 H222 C22 C23 109.470 3.000
AA7 C22 C23 H231 109.470 3.000
AA7 C22 C23 H232 109.470 3.000
AA7 C22 C23 C24 111.000 3.000
AA7 H231 C23 H232 107.900 3.000
AA7 H231 C23 C24 109.470 3.000
AA7 H232 C23 C24 109.470 3.000
AA7 C23 C24 H241 109.470 3.000
AA7 C23 C24 H242 109.470 3.000
AA7 C23 C24 C25 111.000 3.000
AA7 H241 C24 H242 107.900 3.000
AA7 H241 C24 C25 109.470 3.000
AA7 H242 C24 C25 109.470 3.000
AA7 C24 C25 H251 109.470 3.000
AA7 C24 C25 H252 109.470 3.000
AA7 C24 C25 N11 112.000 3.000
AA7 H251 C25 H252 107.900 3.000
AA7 H251 C25 N11 109.470 3.000
AA7 H252 C25 N11 109.470 3.000
AA7 C25 N11 H11 118.500 3.000
AA7 C25 N11 C10 120.000 3.000
AA7 H11 N11 C10 120.000 3.000
AA7 N11 C10 C2 120.000 3.000
AA7 N11 C10 C9 120.000 3.000
AA7 C2 C10 C9 120.000 3.000
AA7 C10 C2 C1 120.000 3.000
AA7 C10 C2 C3 120.000 3.000
AA7 C1 C2 C3 120.000 3.000
AA7 C10 C9 C14 120.000 3.000
AA7 C10 C9 C8 120.000 3.000
AA7 C14 C9 C8 120.000 3.000
AA7 C9 C14 H14 120.000 3.000
AA7 C9 C14 C15 120.000 3.000
AA7 H14 C14 C15 120.000 3.000
AA7 C14 C15 H15 120.000 3.000
AA7 C14 C15 C16 120.000 3.000
AA7 H15 C15 C16 120.000 3.000
AA7 C15 C16 H16 120.000 3.000
AA7 C15 C16 C17 120.000 3.000
AA7 H16 C16 C17 120.000 3.000
AA7 C16 C17 H17 120.000 3.000
AA7 C16 C17 C8 120.000 3.000
AA7 H17 C17 C8 120.000 3.000
AA7 C17 C8 N7 120.000 3.000
AA7 C17 C8 C9 120.000 3.000
AA7 N7 C8 C9 120.000 3.000
AA7 C8 N7 C1 120.000 3.000
AA7 N7 C1 C6 120.000 3.000
AA7 N7 C1 C2 120.000 3.000
AA7 C6 C1 C2 120.000 3.000
AA7 C1 C6 H6C1 109.470 3.000
AA7 C1 C6 H6C2 109.470 3.000
AA7 C1 C6 C5 109.470 3.000
AA7 H6C1 C6 H6C2 107.900 3.000
AA7 H6C1 C6 C5 109.470 3.000
AA7 H6C2 C6 C5 109.470 3.000
AA7 C6 C5 H5C1 109.470 3.000
AA7 C6 C5 H5C2 109.470 3.000
AA7 C6 C5 C4 111.000 3.000
AA7 H5C1 C5 H5C2 107.900 3.000
AA7 H5C1 C5 C4 109.470 3.000
AA7 H5C2 C5 C4 109.470 3.000
AA7 C5 C4 H4C1 109.470 3.000
AA7 C5 C4 H4C2 109.470 3.000
AA7 C5 C4 C3 111.000 3.000
AA7 H4C1 C4 H4C2 107.900 3.000
AA7 H4C1 C4 C3 109.470 3.000
AA7 H4C2 C4 C3 109.470 3.000
AA7 C4 C3 H3C2 109.470 3.000
AA7 C4 C3 H3C1 109.470 3.000
AA7 C4 C3 C2 109.470 3.000
AA7 H3C2 C3 H3C1 107.900 3.000
AA7 H3C2 C3 C2 109.470 3.000
AA7 H3C1 C3 C2 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
AA7 CONST_1 H42 C42 C33 N32 0.000 0.000 0
AA7 CONST_2 C42 C33 C34 C39 0.000 0.000 0
AA7 CONST_3 C42 C33 N32 C26 180.000 0.000 0
AA7 CONST_4 C33 N32 C26 C31 180.000 0.000 0
AA7 CONST_5 N32 C26 C27 C35 0.000 0.000 0
AA7 var_1 N32 C26 C31 C30 150.000 20.000 2
AA7 var_2 C26 C31 C30 C29 60.000 20.000 3
AA7 var_3 C31 C30 C29 C28 -60.000 20.000 3
AA7 var_4 C30 C29 C28 C27 60.000 20.000 3
AA7 CONST_6 H42 C42 C41 C40 180.000 0.000 0
AA7 CONST_7 C42 C41 C40 C39 0.000 0.000 0
AA7 CONST_8 C41 C40 C39 C34 0.000 0.000 0
AA7 CONST_9 C40 C39 C34 C35 180.000 0.000 0
AA7 CONST_10 C39 C34 C35 N36 0.000 0.000 0
AA7 CONST_11 C34 C35 C27 C26 0.000 0.000 0
AA7 var_5 C35 C27 C28 C29 150.000 20.000 2
AA7 var_6 C34 C35 N36 C19 82.586 20.000 1
AA7 var_7 C35 N36 C19 C20 -175.810 20.000 3
AA7 var_8 N36 C19 C20 C21 -179.997 20.000 3
AA7 var_9 C19 C20 C21 C22 -179.997 20.000 3
AA7 var_10 C20 C21 C22 C23 180.000 20.000 3
AA7 var_11 C21 C22 C23 C24 179.958 20.000 3
AA7 var_12 C22 C23 C24 C25 179.960 20.000 3
AA7 var_13 C23 C24 C25 N11 -179.970 20.000 3
AA7 var_14 C24 C25 N11 C10 174.905 20.000 3
AA7 var_15 C25 N11 C10 C9 82.785 20.000 1
AA7 CONST_12 N11 C10 C2 C1 180.000 0.000 0
AA7 var_16 C10 C2 C3 C4 150.000 20.000 2
AA7 CONST_13 N11 C10 C9 C14 0.000 0.000 0
AA7 CONST_14 C10 C9 C14 C15 180.000 0.000 0
AA7 CONST_15 C9 C14 C15 C16 0.000 0.000 0
AA7 CONST_16 C14 C15 C16 C17 0.000 0.000 0
AA7 CONST_17 C15 C16 C17 C8 0.000 0.000 0
AA7 CONST_18 C16 C17 C8 N7 180.000 0.000 0
AA7 CONST_19 C17 C8 C9 C10 180.000 0.000 0
AA7 CONST_20 C17 C8 N7 C1 180.000 0.000 0
AA7 CONST_21 C8 N7 C1 C6 180.000 0.000 0
AA7 CONST_22 N7 C1 C2 C10 0.000 0.000 0
AA7 var_17 N7 C1 C6 C5 150.000 20.000 2
AA7 var_18 C1 C6 C5 C4 60.000 20.000 3
AA7 var_19 C6 C5 C4 C3 -60.000 20.000 3
AA7 var_20 C5 C4 C3 C2 60.000 20.000 3
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
AA7 plan-1 C1 0.020
AA7 plan-1 C2 0.020
AA7 plan-1 C6 0.020
AA7 plan-1 N7 0.020
AA7 plan-1 C10 0.020
AA7 plan-1 C3 0.020
AA7 plan-1 C8 0.020
AA7 plan-1 C9 0.020
AA7 plan-1 C17 0.020
AA7 plan-1 C14 0.020
AA7 plan-1 C15 0.020
AA7 plan-1 C16 0.020
AA7 plan-1 N11 0.020
AA7 plan-1 H14 0.020
AA7 plan-1 H15 0.020
AA7 plan-1 H16 0.020
AA7 plan-1 H17 0.020
AA7 plan-1 H11 0.020
AA7 plan-2 N11 0.020
AA7 plan-2 C10 0.020
AA7 plan-2 C25 0.020
AA7 plan-2 H11 0.020
AA7 plan-3 C26 0.020
AA7 plan-3 C27 0.020
AA7 plan-3 C31 0.020
AA7 plan-3 N32 0.020
AA7 plan-3 C35 0.020
AA7 plan-3 C28 0.020
AA7 plan-3 C33 0.020
AA7 plan-3 C34 0.020
AA7 plan-3 C42 0.020
AA7 plan-3 C39 0.020
AA7 plan-3 C40 0.020
AA7 plan-3 C41 0.020
AA7 plan-3 N36 0.020
AA7 plan-3 H39 0.020
AA7 plan-3 H40 0.020
AA7 plan-3 H41 0.020
AA7 plan-3 H42 0.020
AA7 plan-3 H36 0.020
AA7 plan-4 N36 0.020
AA7 plan-4 C19 0.020
AA7 plan-4 C35 0.020
AA7 plan-4 H36 0.020
# ------------------------------------------------------
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