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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
7AD 7AD '9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]A' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7AD
#
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
7AD O1 O O 0.000 0.000 0.000 0.000
7AD C10 C C 0.000 -0.675 0.394 -0.965
7AD N2 N NH1 0.000 -0.173 1.264 -1.936
7AD HN2 H H 0.000 -0.782 1.540 -2.693
7AD C15 C CH2 0.000 1.174 1.789 -1.915
7AD H151 H H 0.000 1.482 1.879 -0.871
7AD H152 H H 0.000 1.154 2.780 -2.374
7AD C16 C CH2 0.000 2.162 0.899 -2.664
7AD H161 H H 0.000 2.187 -0.063 -2.149
7AD H162 H H 0.000 3.143 1.373 -2.593
7AD C17 C CH2 0.000 1.805 0.683 -4.134
7AD H171 H H 0.000 1.753 1.662 -4.613
7AD H172 H H 0.000 0.823 0.207 -4.173
7AD N3 N NT 0.000 2.765 -0.139 -4.820
7AD C19 C CH3 0.000 2.923 -1.444 -4.160
7AD H193 H H 0.000 3.927 -1.560 -3.841
7AD H192 H H 0.000 2.279 -1.496 -3.320
7AD H191 H H 0.000 2.678 -2.217 -4.841
7AD C18 C CH3 0.000 2.386 -0.343 -6.227
7AD H183 H H 0.000 3.192 -0.791 -6.748
7AD H182 H H 0.000 1.539 -0.977 -6.276
7AD H181 H H 0.000 2.154 0.590 -6.670
7AD C4 C CR6 0.000 -2.047 -0.067 -1.141
7AD C3 C CR16 0.000 -3.069 0.692 -0.566
7AD H3 H H 0.000 -2.829 1.591 -0.012
7AD C2 C CR16 0.000 -4.392 0.295 -0.705
7AD H2 H H 0.000 -5.188 0.880 -0.261
7AD C12 C CR66 0.000 -2.318 -1.229 -1.861
7AD C11 C CR66 0.000 -3.659 -1.624 -1.999
7AD C1 C CR16 0.000 -4.689 -0.862 -1.421
7AD H1 H H 0.000 -5.719 -1.177 -1.534
7AD N10 N NRD6 0.000 -1.308 -1.936 -2.402
7AD C14 C CR66 0.000 -1.568 -3.060 -3.100
7AD C5 C CR16 0.000 -0.523 -3.791 -3.659
7AD H5 H H 0.000 0.494 -3.445 -3.525
7AD C13 C CR66 0.000 -2.878 -3.530 -3.288
7AD C9 C CR6 0.000 -3.923 -2.790 -2.723
7AD N1 N NH2 0.000 -5.265 -3.229 -2.888
7AD HN12 H H 0.000 -5.627 -3.491 -3.807
7AD HN11 H H 0.000 -5.902 -3.294 -2.091
7AD C8 C CR16 0.000 -3.115 -4.705 -4.022
7AD H8 H H 0.000 -4.130 -5.058 -4.161
7AD C7 C CR16 0.000 -2.054 -5.418 -4.570
7AD H7 H H 0.000 -2.239 -6.323 -5.135
7AD C6 C CR16 0.000 -0.755 -4.959 -4.389
7AD H6 H H 0.000 0.077 -5.508 -4.812
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
7AD O1 n/a C10 START
7AD C10 O1 C4 .
7AD N2 C10 C15 .
7AD HN2 N2 . .
7AD C15 N2 C16 .
7AD H151 C15 . .
7AD H152 C15 . .
7AD C16 C15 C17 .
7AD H161 C16 . .
7AD H162 C16 . .
7AD C17 C16 N3 .
7AD H171 C17 . .
7AD H172 C17 . .
7AD N3 C17 C18 .
7AD C19 N3 H191 .
7AD H193 C19 . .
7AD H192 C19 . .
7AD H191 C19 . .
7AD C18 N3 H181 .
7AD H183 C18 . .
7AD H182 C18 . .
7AD H181 C18 . .
7AD C4 C10 C12 .
7AD C3 C4 C2 .
7AD H3 C3 . .
7AD C2 C3 H2 .
7AD H2 C2 . .
7AD C12 C4 N10 .
7AD C11 C12 C1 .
7AD C1 C11 H1 .
7AD H1 C1 . .
7AD N10 C12 C14 .
7AD C14 N10 C13 .
7AD C5 C14 H5 .
7AD H5 C5 . .
7AD C13 C14 C8 .
7AD C9 C13 N1 .
7AD N1 C9 HN11 .
7AD HN12 N1 . .
7AD HN11 N1 . .
7AD C8 C13 C7 .
7AD H8 C8 . .
7AD C7 C8 C6 .
7AD H7 C7 . .
7AD C6 C7 H6 .
7AD H6 C6 . END
7AD C1 C2 . ADD
7AD C5 C6 . ADD
7AD C9 C11 . 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
7AD C1 C2 double 1.390 0.020
7AD C1 C11 single 1.390 0.020
7AD H1 C1 single 1.083 0.020
7AD C2 C3 single 1.390 0.020
7AD H2 C2 single 1.083 0.020
7AD C3 C4 double 1.390 0.020
7AD H3 C3 single 1.083 0.020
7AD C12 C4 single 1.490 0.020
7AD C4 C10 single 1.500 0.020
7AD C5 C6 double 1.390 0.020
7AD C5 C14 single 1.390 0.020
7AD H5 C5 single 1.083 0.020
7AD C6 C7 single 1.390 0.020
7AD H6 C6 single 1.083 0.020
7AD C7 C8 double 1.390 0.020
7AD H7 C7 single 1.083 0.020
7AD C8 C13 single 1.390 0.020
7AD H8 C8 single 1.083 0.020
7AD C9 C11 single 1.490 0.020
7AD C9 C13 double 1.490 0.020
7AD N1 C9 single 1.355 0.020
7AD N10 C12 single 1.350 0.020
7AD C14 N10 double 1.350 0.020
7AD C11 C12 double 1.490 0.020
7AD C13 C14 single 1.490 0.020
7AD HN11 N1 single 1.010 0.020
7AD HN12 N1 single 1.010 0.020
7AD C10 O1 double 1.220 0.020
7AD N2 C10 single 1.330 0.020
7AD C15 N2 single 1.450 0.020
7AD HN2 N2 single 1.010 0.020
7AD C16 C15 single 1.524 0.020
7AD H151 C15 single 1.092 0.020
7AD H152 C15 single 1.092 0.020
7AD C17 C16 single 1.524 0.020
7AD H161 C16 single 1.092 0.020
7AD H162 C16 single 1.092 0.020
7AD N3 C17 single 1.469 0.020
7AD H171 C17 single 1.092 0.020
7AD H172 C17 single 1.092 0.020
7AD C18 N3 single 1.469 0.020
7AD C19 N3 single 1.469 0.020
7AD H181 C18 single 1.059 0.020
7AD H182 C18 single 1.059 0.020
7AD H183 C18 single 1.059 0.020
7AD H191 C19 single 1.059 0.020
7AD H192 C19 single 1.059 0.020
7AD H193 C19 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
7AD O1 C10 N2 123.000 3.000
7AD O1 C10 C4 120.500 3.000
7AD N2 C10 C4 120.000 3.000
7AD C10 N2 HN2 120.000 3.000
7AD C10 N2 C15 121.500 3.000
7AD HN2 N2 C15 118.500 3.000
7AD N2 C15 H151 109.470 3.000
7AD N2 C15 H152 109.470 3.000
7AD N2 C15 C16 112.000 3.000
7AD H151 C15 H152 107.900 3.000
7AD H151 C15 C16 109.470 3.000
7AD H152 C15 C16 109.470 3.000
7AD C15 C16 H161 109.470 3.000
7AD C15 C16 H162 109.470 3.000
7AD C15 C16 C17 111.000 3.000
7AD H161 C16 H162 107.900 3.000
7AD H161 C16 C17 109.470 3.000
7AD H162 C16 C17 109.470 3.000
7AD C16 C17 H171 109.470 3.000
7AD C16 C17 H172 109.470 3.000
7AD C16 C17 N3 109.470 3.000
7AD H171 C17 H172 107.900 3.000
7AD H171 C17 N3 109.470 3.000
7AD H172 C17 N3 109.470 3.000
7AD C17 N3 C19 109.470 3.000
7AD C17 N3 C18 109.470 3.000
7AD C19 N3 C18 109.470 3.000
7AD N3 C19 H193 109.470 3.000
7AD N3 C19 H192 109.470 3.000
7AD N3 C19 H191 109.470 3.000
7AD H193 C19 H192 109.470 3.000
7AD H193 C19 H191 109.470 3.000
7AD H192 C19 H191 109.470 3.000
7AD N3 C18 H183 109.470 3.000
7AD N3 C18 H182 109.470 3.000
7AD N3 C18 H181 109.470 3.000
7AD H183 C18 H182 109.470 3.000
7AD H183 C18 H181 109.470 3.000
7AD H182 C18 H181 109.470 3.000
7AD C10 C4 C3 120.000 3.000
7AD C10 C4 C12 120.000 3.000
7AD C3 C4 C12 120.000 3.000
7AD C4 C3 H3 120.000 3.000
7AD C4 C3 C2 120.000 3.000
7AD H3 C3 C2 120.000 3.000
7AD C3 C2 H2 120.000 3.000
7AD C3 C2 C1 120.000 3.000
7AD H2 C2 C1 120.000 3.000
7AD C4 C12 C11 120.000 3.000
7AD C4 C12 N10 120.000 3.000
7AD C11 C12 N10 120.000 3.000
7AD C12 C11 C1 120.000 3.000
7AD C12 C11 C9 120.000 3.000
7AD C1 C11 C9 120.000 3.000
7AD C11 C1 H1 120.000 3.000
7AD C11 C1 C2 120.000 3.000
7AD H1 C1 C2 120.000 3.000
7AD C12 N10 C14 120.000 3.000
7AD N10 C14 C5 120.000 3.000
7AD N10 C14 C13 120.000 3.000
7AD C5 C14 C13 120.000 3.000
7AD C14 C5 H5 120.000 3.000
7AD C14 C5 C6 120.000 3.000
7AD H5 C5 C6 120.000 3.000
7AD C14 C13 C9 120.000 3.000
7AD C14 C13 C8 120.000 3.000
7AD C9 C13 C8 120.000 3.000
7AD C13 C9 N1 120.000 3.000
7AD C13 C9 C11 120.000 3.000
7AD N1 C9 C11 120.000 3.000
7AD C9 N1 HN12 120.000 3.000
7AD C9 N1 HN11 120.000 3.000
7AD HN12 N1 HN11 120.000 3.000
7AD C13 C8 H8 120.000 3.000
7AD C13 C8 C7 120.000 3.000
7AD H8 C8 C7 120.000 3.000
7AD C8 C7 H7 120.000 3.000
7AD C8 C7 C6 120.000 3.000
7AD H7 C7 C6 120.000 3.000
7AD C7 C6 H6 120.000 3.000
7AD C7 C6 C5 120.000 3.000
7AD H6 C6 C5 120.000 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
7AD CONST_1 O1 C10 N2 C15 0.000 0.000 0
7AD var_1 C10 N2 C15 C16 89.953 20.000 3
7AD var_2 N2 C15 C16 C17 58.742 20.000 3
7AD var_3 C15 C16 C17 N3 178.943 20.000 3
7AD var_4 C16 C17 N3 C18 179.306 20.000 1
7AD var_5 C17 N3 C19 H191 120.667 20.000 1
7AD var_6 C17 N3 C18 H181 49.373 20.000 1
7AD var_7 O1 C10 C4 C12 -88.919 20.000 1
7AD CONST_2 C10 C4 C3 C2 180.000 0.000 0
7AD CONST_3 C4 C3 C2 C1 0.000 0.000 0
7AD CONST_4 C10 C4 C12 N10 0.000 0.000 0
7AD CONST_5 C4 C12 C11 C1 0.000 0.000 0
7AD CONST_6 C12 C11 C1 C2 0.000 0.000 0
7AD CONST_7 C11 C1 C2 C3 0.000 0.000 0
7AD CONST_8 C4 C12 N10 C14 180.000 0.000 0
7AD CONST_9 C12 N10 C14 C13 0.000 0.000 0
7AD CONST_10 N10 C14 C5 C6 180.000 0.000 0
7AD CONST_11 C14 C5 C6 C7 0.000 0.000 0
7AD CONST_12 N10 C14 C13 C8 180.000 0.000 0
7AD CONST_13 C14 C13 C9 N1 180.000 0.000 0
7AD CONST_14 C13 C9 C11 C12 0.000 0.000 0
7AD CONST_15 C13 C9 N1 HN11 131.244 0.000 0
7AD CONST_16 C14 C13 C8 C7 0.000 0.000 0
7AD CONST_17 C13 C8 C7 C6 0.000 0.000 0
7AD CONST_18 C8 C7 C6 C5 0.000 0.000 0
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
7AD chir_01 N3 C17 C18 C19 positiv
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
7AD plan-1 C1 0.020
7AD plan-1 C2 0.020
7AD plan-1 C11 0.020
7AD plan-1 H1 0.020
7AD plan-1 C3 0.020
7AD plan-1 C4 0.020
7AD plan-1 H2 0.020
7AD plan-1 H3 0.020
7AD plan-1 C12 0.020
7AD plan-1 C10 0.020
7AD plan-1 C9 0.020
7AD plan-1 C13 0.020
7AD plan-1 N1 0.020
7AD plan-1 N10 0.020
7AD plan-1 C14 0.020
7AD plan-1 C8 0.020
7AD plan-1 C5 0.020
7AD plan-1 C6 0.020
7AD plan-1 C7 0.020
7AD plan-1 H5 0.020
7AD plan-1 H6 0.020
7AD plan-1 H7 0.020
7AD plan-1 H8 0.020
7AD plan-1 HN12 0.020
7AD plan-1 HN11 0.020
7AD plan-2 N1 0.020
7AD plan-2 C9 0.020
7AD plan-2 HN11 0.020
7AD plan-2 HN12 0.020
7AD plan-3 C10 0.020
7AD plan-3 C4 0.020
7AD plan-3 O1 0.020
7AD plan-3 N2 0.020
7AD plan-3 HN2 0.020
7AD plan-4 N2 0.020
7AD plan-4 C10 0.020
7AD plan-4 C15 0.020
7AD plan-4 HN2 0.020
# ------------------------------------------------------
|
