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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
NBA NBA '3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}' non-polymer 40 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBA
#
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
NBA O4L O OH1 0.000 0.000 0.000 0.000
NBA HOL4 H H 0.000 0.089 -0.940 0.209
NBA C4 C CH1 0.000 -0.132 0.746 1.211
NBA HC4 H H 0.000 -0.233 1.814 0.974
NBA O4 O OH1 0.000 1.028 0.546 2.021
NBA HO4 H H 0.000 1.812 0.845 1.540
NBA C5 C CH2 0.000 -1.373 0.273 1.969
NBA HC51 H H 0.000 -1.471 0.843 2.895
NBA HC52 H H 0.000 -1.271 -0.788 2.206
NBA C6 C CH2 0.000 -2.614 0.486 1.102
NBA HC61 H H 0.000 -2.512 -0.084 0.176
NBA HC62 H H 0.000 -2.713 1.548 0.865
NBA N7 N NH1 0.000 -3.806 0.032 1.829
NBA HN7 H H 0.000 -3.830 -0.364 2.758
NBA C8 C CH2 0.000 -4.955 0.264 0.946
NBA HC81 H H 0.000 -4.823 -0.303 0.022
NBA HC82 H H 0.000 -5.024 1.328 0.712
NBA C9 C CH2 0.000 -6.238 -0.190 1.645
NBA HC91 H H 0.000 -6.367 0.377 2.570
NBA HC92 H H 0.000 -6.166 -1.254 1.880
NBA C10 C CH2 0.000 -7.434 0.051 0.726
NBA H101 H H 0.000 -7.302 -0.516 -0.198
NBA H102 H H 0.000 -7.503 1.116 0.492
NBA N11 N NH1 0.000 -8.666 -0.384 1.398
NBA HN11 H H 0.000 -8.738 -0.783 2.323
NBA C12 C CH2 0.000 -9.770 -0.127 0.466
NBA H121 H H 0.000 -9.607 -0.692 -0.454
NBA H122 H H 0.000 -9.808 0.940 0.234
NBA C13 C CH2 0.000 -11.091 -0.559 1.105
NBA H131 H H 0.000 -11.250 0.006 2.026
NBA H132 H H 0.000 -11.049 -1.625 1.337
NBA C14 C CH2 0.000 -12.241 -0.291 0.135
NBA H141 H H 0.000 -12.079 -0.857 -0.785
NBA H142 H H 0.000 -12.279 0.775 -0.097
NBA N15 N NH1 0.000 -13.509 -0.706 0.749
NBA HN51 H H 0.000 -13.630 -1.108 1.668
NBA C16 C CH3 0.000 -14.566 -0.424 -0.229
NBA H163 H H 0.000 -14.579 0.613 -0.453
NBA H162 H H 0.000 -14.385 -0.971 -1.119
NBA H161 H H 0.000 -15.507 -0.707 0.170
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
NBA O4L n/a C4 START
NBA HOL4 O4L . .
NBA C4 O4L C5 .
NBA HC4 C4 . .
NBA O4 C4 HO4 .
NBA HO4 O4 . .
NBA C5 C4 C6 .
NBA HC51 C5 . .
NBA HC52 C5 . .
NBA C6 C5 N7 .
NBA HC61 C6 . .
NBA HC62 C6 . .
NBA N7 C6 C8 .
NBA HN7 N7 . .
NBA C8 N7 C9 .
NBA HC81 C8 . .
NBA HC82 C8 . .
NBA C9 C8 C10 .
NBA HC91 C9 . .
NBA HC92 C9 . .
NBA C10 C9 N11 .
NBA H101 C10 . .
NBA H102 C10 . .
NBA N11 C10 C12 .
NBA HN11 N11 . .
NBA C12 N11 C13 .
NBA H121 C12 . .
NBA H122 C12 . .
NBA C13 C12 C14 .
NBA H131 C13 . .
NBA H132 C13 . .
NBA C14 C13 N15 .
NBA H141 C14 . .
NBA H142 C14 . .
NBA N15 C14 C16 .
NBA HN51 N15 . .
NBA C16 N15 H161 .
NBA H163 C16 . .
NBA H162 C16 . .
NBA H161 C16 . END
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
NBA O4 C4 single 1.432 0.020
NBA HO4 O4 single 0.967 0.020
NBA C5 C4 single 1.524 0.020
NBA C4 O4L single 1.432 0.020
NBA HC4 C4 single 1.099 0.020
NBA C6 C5 single 1.524 0.020
NBA HC51 C5 single 1.092 0.020
NBA HC52 C5 single 1.092 0.020
NBA N7 C6 single 1.450 0.020
NBA HC61 C6 single 1.092 0.020
NBA HC62 C6 single 1.092 0.020
NBA C8 N7 single 1.450 0.020
NBA HN7 N7 single 1.010 0.020
NBA C9 C8 single 1.524 0.020
NBA HC81 C8 single 1.092 0.020
NBA HC82 C8 single 1.092 0.020
NBA C10 C9 single 1.524 0.020
NBA HC91 C9 single 1.092 0.020
NBA HC92 C9 single 1.092 0.020
NBA N11 C10 single 1.450 0.020
NBA H101 C10 single 1.092 0.020
NBA H102 C10 single 1.092 0.020
NBA C12 N11 single 1.450 0.020
NBA HN11 N11 single 1.010 0.020
NBA C13 C12 single 1.524 0.020
NBA H121 C12 single 1.092 0.020
NBA H122 C12 single 1.092 0.020
NBA C14 C13 single 1.524 0.020
NBA H131 C13 single 1.092 0.020
NBA H132 C13 single 1.092 0.020
NBA N15 C14 single 1.450 0.020
NBA H141 C14 single 1.092 0.020
NBA H142 C14 single 1.092 0.020
NBA C16 N15 single 1.450 0.020
NBA HN51 N15 single 1.010 0.020
NBA H161 C16 single 1.059 0.020
NBA H162 C16 single 1.059 0.020
NBA H163 C16 single 1.059 0.020
NBA HOL4 O4L single 0.967 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
NBA HOL4 O4L C4 109.470 3.000
NBA O4L C4 HC4 109.470 3.000
NBA O4L C4 O4 109.500 3.000
NBA O4L C4 C5 109.470 3.000
NBA HC4 C4 O4 109.470 3.000
NBA HC4 C4 C5 108.340 3.000
NBA O4 C4 C5 109.470 3.000
NBA C4 O4 HO4 109.470 3.000
NBA C4 C5 HC51 109.470 3.000
NBA C4 C5 HC52 109.470 3.000
NBA C4 C5 C6 111.000 3.000
NBA HC51 C5 HC52 107.900 3.000
NBA HC51 C5 C6 109.470 3.000
NBA HC52 C5 C6 109.470 3.000
NBA C5 C6 HC61 109.470 3.000
NBA C5 C6 HC62 109.470 3.000
NBA C5 C6 N7 112.000 3.000
NBA HC61 C6 HC62 107.900 3.000
NBA HC61 C6 N7 109.470 3.000
NBA HC62 C6 N7 109.470 3.000
NBA C6 N7 HN7 118.500 3.000
NBA C6 N7 C8 120.000 3.000
NBA HN7 N7 C8 118.500 3.000
NBA N7 C8 HC81 109.470 3.000
NBA N7 C8 HC82 109.470 3.000
NBA N7 C8 C9 112.000 3.000
NBA HC81 C8 HC82 107.900 3.000
NBA HC81 C8 C9 109.470 3.000
NBA HC82 C8 C9 109.470 3.000
NBA C8 C9 HC91 109.470 3.000
NBA C8 C9 HC92 109.470 3.000
NBA C8 C9 C10 111.000 3.000
NBA HC91 C9 HC92 107.900 3.000
NBA HC91 C9 C10 109.470 3.000
NBA HC92 C9 C10 109.470 3.000
NBA C9 C10 H101 109.470 3.000
NBA C9 C10 H102 109.470 3.000
NBA C9 C10 N11 112.000 3.000
NBA H101 C10 H102 107.900 3.000
NBA H101 C10 N11 109.470 3.000
NBA H102 C10 N11 109.470 3.000
NBA C10 N11 HN11 118.500 3.000
NBA C10 N11 C12 120.000 3.000
NBA HN11 N11 C12 118.500 3.000
NBA N11 C12 H121 109.470 3.000
NBA N11 C12 H122 109.470 3.000
NBA N11 C12 C13 112.000 3.000
NBA H121 C12 H122 107.900 3.000
NBA H121 C12 C13 109.470 3.000
NBA H122 C12 C13 109.470 3.000
NBA C12 C13 H131 109.470 3.000
NBA C12 C13 H132 109.470 3.000
NBA C12 C13 C14 111.000 3.000
NBA H131 C13 H132 107.900 3.000
NBA H131 C13 C14 109.470 3.000
NBA H132 C13 C14 109.470 3.000
NBA C13 C14 H141 109.470 3.000
NBA C13 C14 H142 109.470 3.000
NBA C13 C14 N15 112.000 3.000
NBA H141 C14 H142 107.900 3.000
NBA H141 C14 N15 109.470 3.000
NBA H142 C14 N15 109.470 3.000
NBA C14 N15 HN51 118.500 3.000
NBA C14 N15 C16 120.000 3.000
NBA HN51 N15 C16 118.500 3.000
NBA N15 C16 H163 109.470 3.000
NBA N15 C16 H162 109.470 3.000
NBA N15 C16 H161 109.470 3.000
NBA H163 C16 H162 109.470 3.000
NBA H163 C16 H161 109.470 3.000
NBA H162 C16 H161 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
NBA var_1 HOL4 O4L C4 C5 -60.024 20.000 1
NBA var_2 O4L C4 O4 HO4 59.951 20.000 1
NBA var_3 O4L C4 C5 C6 -59.951 20.000 3
NBA var_4 C4 C5 C6 N7 179.979 20.000 3
NBA var_5 C5 C6 N7 C8 179.984 20.000 3
NBA var_6 C6 N7 C8 C9 179.998 20.000 3
NBA var_7 N7 C8 C9 C10 179.992 20.000 3
NBA var_8 C8 C9 C10 N11 -179.975 20.000 3
NBA var_9 C9 C10 N11 C12 -179.953 20.000 3
NBA var_10 C10 N11 C12 C13 -179.990 20.000 3
NBA var_11 N11 C12 C13 C14 179.985 20.000 3
NBA var_12 C12 C13 C14 N15 -179.981 20.000 3
NBA var_13 C13 C14 N15 C16 -179.978 20.000 3
NBA var_14 C14 N15 C16 H161 -179.980 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
NBA chir_01 C4 O4 C5 O4L 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
NBA plan-1 N7 0.020
NBA plan-1 C6 0.020
NBA plan-1 C8 0.020
NBA plan-1 HN7 0.020
NBA plan-2 N11 0.020
NBA plan-2 C10 0.020
NBA plan-2 C12 0.020
NBA plan-2 HN11 0.020
NBA plan-3 N15 0.020
NBA plan-3 C14 0.020
NBA plan-3 C16 0.020
NBA plan-3 HN51 0.020
# ------------------------------------------------------
|
