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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
PBN PBN '4-PHENYLBUTYLAMINE ' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBN
#
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
PBN N N NH2 0.000 0.000 0.000 0.000
PBN HN1 H H 0.000 0.755 0.106 -0.668
PBN HN2 H H 0.000 0.163 -0.516 0.856
PBN C1 C CH2 0.000 -1.318 0.590 -0.271
PBN H11 H H 0.000 -1.266 1.195 -1.178
PBN H12 H H 0.000 -1.614 1.220 0.570
PBN C2 C CH2 0.000 -2.347 -0.527 -0.460
PBN H21 H H 0.000 -2.397 -1.132 0.447
PBN H22 H H 0.000 -2.049 -1.157 -1.301
PBN C3 C CH2 0.000 -3.719 0.087 -0.742
PBN H31 H H 0.000 -3.666 0.693 -1.649
PBN H32 H H 0.000 -4.015 0.717 0.099
PBN C4 C CH2 0.000 -4.748 -1.029 -0.932
PBN H41 H H 0.000 -4.799 -1.635 -0.025
PBN H42 H H 0.000 -4.450 -1.659 -1.773
PBN "C1'" C CR6 0.000 -6.099 -0.424 -1.210
PBN "C6'" C CR16 0.000 -6.956 -0.135 -0.165
PBN "H6'" H H 0.000 -6.656 -0.345 0.854
PBN "C5'" C CR16 0.000 -8.194 0.423 -0.421
PBN "H5'" H H 0.000 -8.863 0.655 0.399
PBN "C4'" C CR16 0.000 -8.579 0.684 -1.722
PBN "H4'" H H 0.000 -9.550 1.120 -1.922
PBN "C3'" C CR16 0.000 -7.725 0.390 -2.767
PBN "H3'" H H 0.000 -8.027 0.594 -3.787
PBN "C2'" C CR16 0.000 -6.485 -0.165 -2.511
PBN "H2'" H H 0.000 -5.816 -0.396 -3.331
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
PBN N n/a C1 START
PBN HN1 N . .
PBN HN2 N . .
PBN C1 N C2 .
PBN H11 C1 . .
PBN H12 C1 . .
PBN C2 C1 C3 .
PBN H21 C2 . .
PBN H22 C2 . .
PBN C3 C2 C4 .
PBN H31 C3 . .
PBN H32 C3 . .
PBN C4 C3 "C1'" .
PBN H41 C4 . .
PBN H42 C4 . .
PBN "C1'" C4 "C6'" .
PBN "C6'" "C1'" "C5'" .
PBN "H6'" "C6'" . .
PBN "C5'" "C6'" "C4'" .
PBN "H5'" "C5'" . .
PBN "C4'" "C5'" "C3'" .
PBN "H4'" "C4'" . .
PBN "C3'" "C4'" "C2'" .
PBN "H3'" "C3'" . .
PBN "C2'" "C3'" "H2'" .
PBN "H2'" "C2'" . END
PBN "C1'" "C2'" . 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
PBN C2 C1 single 1.524 0.020
PBN C1 N single 1.450 0.020
PBN H11 C1 single 1.092 0.020
PBN H12 C1 single 1.092 0.020
PBN C3 C2 single 1.524 0.020
PBN H21 C2 single 1.092 0.020
PBN H22 C2 single 1.092 0.020
PBN C4 C3 single 1.524 0.020
PBN H31 C3 single 1.092 0.020
PBN H32 C3 single 1.092 0.020
PBN "C1'" C4 single 1.511 0.020
PBN H41 C4 single 1.092 0.020
PBN H42 C4 single 1.092 0.020
PBN "C1'" "C2'" double 1.390 0.020
PBN "C6'" "C1'" single 1.390 0.020
PBN "C2'" "C3'" single 1.390 0.020
PBN "H2'" "C2'" single 1.083 0.020
PBN "C3'" "C4'" double 1.390 0.020
PBN "H3'" "C3'" single 1.083 0.020
PBN "C4'" "C5'" single 1.390 0.020
PBN "H4'" "C4'" single 1.083 0.020
PBN "C5'" "C6'" double 1.390 0.020
PBN "H5'" "C5'" single 1.083 0.020
PBN "H6'" "C6'" single 1.083 0.020
PBN HN1 N single 1.010 0.020
PBN HN2 N single 1.010 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
PBN HN1 N HN2 120.000 3.000
PBN HN1 N C1 120.000 3.000
PBN HN2 N C1 120.000 3.000
PBN N C1 H11 109.470 3.000
PBN N C1 H12 109.470 3.000
PBN N C1 C2 109.470 3.000
PBN H11 C1 H12 107.900 3.000
PBN H11 C1 C2 109.470 3.000
PBN H12 C1 C2 109.470 3.000
PBN C1 C2 H21 109.470 3.000
PBN C1 C2 H22 109.470 3.000
PBN C1 C2 C3 111.000 3.000
PBN H21 C2 H22 107.900 3.000
PBN H21 C2 C3 109.470 3.000
PBN H22 C2 C3 109.470 3.000
PBN C2 C3 H31 109.470 3.000
PBN C2 C3 H32 109.470 3.000
PBN C2 C3 C4 111.000 3.000
PBN H31 C3 H32 107.900 3.000
PBN H31 C3 C4 109.470 3.000
PBN H32 C3 C4 109.470 3.000
PBN C3 C4 H41 109.470 3.000
PBN C3 C4 H42 109.470 3.000
PBN C3 C4 "C1'" 109.470 3.000
PBN H41 C4 H42 107.900 3.000
PBN H41 C4 "C1'" 109.470 3.000
PBN H42 C4 "C1'" 109.470 3.000
PBN C4 "C1'" "C6'" 120.000 3.000
PBN C4 "C1'" "C2'" 120.000 3.000
PBN "C6'" "C1'" "C2'" 120.000 3.000
PBN "C1'" "C6'" "H6'" 120.000 3.000
PBN "C1'" "C6'" "C5'" 120.000 3.000
PBN "H6'" "C6'" "C5'" 120.000 3.000
PBN "C6'" "C5'" "H5'" 120.000 3.000
PBN "C6'" "C5'" "C4'" 120.000 3.000
PBN "H5'" "C5'" "C4'" 120.000 3.000
PBN "C5'" "C4'" "H4'" 120.000 3.000
PBN "C5'" "C4'" "C3'" 120.000 3.000
PBN "H4'" "C4'" "C3'" 120.000 3.000
PBN "C4'" "C3'" "H3'" 120.000 3.000
PBN "C4'" "C3'" "C2'" 120.000 3.000
PBN "H3'" "C3'" "C2'" 120.000 3.000
PBN "C3'" "C2'" "H2'" 120.000 3.000
PBN "C3'" "C2'" "C1'" 120.000 3.000
PBN "H2'" "C2'" "C1'" 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
PBN var_1 HN2 N C1 C2 -66.278 20.000 1
PBN var_2 N C1 C2 C3 -179.997 20.000 3
PBN var_3 C1 C2 C3 C4 179.960 20.000 3
PBN var_4 C2 C3 C4 "C1'" 179.999 20.000 3
PBN var_5 C3 C4 "C1'" "C6'" -90.219 20.000 2
PBN CONST_1 C4 "C1'" "C2'" "C3'" 180.000 0.000 0
PBN CONST_2 C4 "C1'" "C6'" "C5'" 180.000 0.000 0
PBN CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
PBN CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
PBN CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
PBN CONST_6 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
PBN plan-1 "C1'" 0.020
PBN plan-1 C4 0.020
PBN plan-1 "C2'" 0.020
PBN plan-1 "C6'" 0.020
PBN plan-1 "C3'" 0.020
PBN plan-1 "C4'" 0.020
PBN plan-1 "C5'" 0.020
PBN plan-1 "H2'" 0.020
PBN plan-1 "H3'" 0.020
PBN plan-1 "H4'" 0.020
PBN plan-1 "H5'" 0.020
PBN plan-1 "H6'" 0.020
PBN plan-2 N 0.020
PBN plan-2 C1 0.020
PBN plan-2 HN1 0.020
PBN plan-2 HN2 0.020
# ------------------------------------------------------
|
