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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
PB1 PB1 '3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPT' non-polymer 34 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB1
#
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
PB1 O2 O OC -0.500 0.000 0.000 0.000
PB1 C10 C C 0.000 -1.144 0.451 -0.231
PB1 O1 O OC -0.500 -1.296 1.664 -0.497
PB1 C9 C CH2 0.000 -2.339 -0.465 -0.192
PB1 H91 H H 0.000 -2.498 -0.812 0.831
PB1 H92 H H 0.000 -2.159 -1.324 -0.842
PB1 C4 C CH1 0.000 -3.579 0.290 -0.674
PB1 H4 H H 0.000 -3.697 1.212 -0.087
PB1 C5 C CH2 0.000 -3.416 0.644 -2.153
PB1 H51 H H 0.000 -2.485 1.197 -2.293
PB1 H52 H H 0.000 -4.257 1.263 -2.473
PB1 C11 C CH2 0.000 -3.379 -0.638 -2.984
PB1 H111 H H 0.000 -4.318 -1.181 -2.856
PB1 H112 H H 0.000 -2.549 -1.264 -2.650
PB1 N12 N NH2 0.000 -3.197 -0.298 -4.402
PB1 H122 H H 0.000 -3.119 0.670 -4.690
PB1 H121 H H 0.000 -3.149 -1.030 -5.101
PB1 C3 C CH1 0.000 -4.815 -0.591 -0.494
PB1 H3 H H 0.000 -4.697 -1.513 -1.081
PB1 C2 C CH2 0.000 -4.978 -0.945 0.984
PB1 H21 H H 0.000 -4.103 -1.504 1.322
PB1 H22 H H 0.000 -5.872 -1.559 1.114
PB1 N1 N NH2 0.000 -5.109 0.287 1.772
PB1 HN12 H H 0.000 -5.001 1.191 1.329
PB1 HN11 H H 0.000 -5.308 0.240 2.765
PB1 C6 C CH2 0.000 -6.055 0.164 -0.977
PB1 H61 H H 0.000 -5.897 0.501 -2.004
PB1 H62 H H 0.000 -6.225 1.030 -0.334
PB1 C7 C CH2 0.000 -7.271 -0.761 -0.923
PB1 H71 H H 0.000 -7.485 -1.019 0.116
PB1 H72 H H 0.000 -7.059 -1.672 -1.487
PB1 C8 C C 0.000 -8.463 -0.064 -1.524
PB1 O3 O OC -0.500 -9.568 -0.647 -1.580
PB1 O4 O OC -0.500 -8.347 1.100 -1.967
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
PB1 O2 n/a C10 START
PB1 C10 O2 C9 .
PB1 O1 C10 . .
PB1 C9 C10 C4 .
PB1 H91 C9 . .
PB1 H92 C9 . .
PB1 C4 C9 C3 .
PB1 H4 C4 . .
PB1 C5 C4 C11 .
PB1 H51 C5 . .
PB1 H52 C5 . .
PB1 C11 C5 N12 .
PB1 H111 C11 . .
PB1 H112 C11 . .
PB1 N12 C11 H121 .
PB1 H122 N12 . .
PB1 H121 N12 . .
PB1 C3 C4 C6 .
PB1 H3 C3 . .
PB1 C2 C3 N1 .
PB1 H21 C2 . .
PB1 H22 C2 . .
PB1 N1 C2 HN11 .
PB1 HN12 N1 . .
PB1 HN11 N1 . .
PB1 C6 C3 C7 .
PB1 H61 C6 . .
PB1 H62 C6 . .
PB1 C7 C6 C8 .
PB1 H71 C7 . .
PB1 H72 C7 . .
PB1 C8 C7 O4 .
PB1 O3 C8 . .
PB1 O4 C8 . 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
PB1 O3 C8 deloc 1.250 0.020
PB1 O4 C8 deloc 1.250 0.020
PB1 C8 C7 single 1.510 0.020
PB1 C7 C6 single 1.524 0.020
PB1 H71 C7 single 1.092 0.020
PB1 H72 C7 single 1.092 0.020
PB1 C6 C3 single 1.524 0.020
PB1 H61 C6 single 1.092 0.020
PB1 H62 C6 single 1.092 0.020
PB1 C2 C3 single 1.524 0.020
PB1 C3 C4 single 1.524 0.020
PB1 H3 C3 single 1.099 0.020
PB1 N1 C2 single 1.450 0.020
PB1 H21 C2 single 1.092 0.020
PB1 H22 C2 single 1.092 0.020
PB1 HN11 N1 single 1.010 0.020
PB1 HN12 N1 single 1.010 0.020
PB1 C4 C9 single 1.524 0.020
PB1 C5 C4 single 1.524 0.020
PB1 H4 C4 single 1.099 0.020
PB1 C9 C10 single 1.510 0.020
PB1 H91 C9 single 1.092 0.020
PB1 H92 C9 single 1.092 0.020
PB1 O1 C10 deloc 1.250 0.020
PB1 C10 O2 deloc 1.250 0.020
PB1 C11 C5 single 1.524 0.020
PB1 H51 C5 single 1.092 0.020
PB1 H52 C5 single 1.092 0.020
PB1 N12 C11 single 1.450 0.020
PB1 H111 C11 single 1.092 0.020
PB1 H112 C11 single 1.092 0.020
PB1 H121 N12 single 1.010 0.020
PB1 H122 N12 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
PB1 O2 C10 O1 123.000 3.000
PB1 O2 C10 C9 118.500 3.000
PB1 O1 C10 C9 118.500 3.000
PB1 C10 C9 H91 109.470 3.000
PB1 C10 C9 H92 109.470 3.000
PB1 C10 C9 C4 109.470 3.000
PB1 H91 C9 H92 107.900 3.000
PB1 H91 C9 C4 109.470 3.000
PB1 H92 C9 C4 109.470 3.000
PB1 C9 C4 H4 108.340 3.000
PB1 C9 C4 C5 109.470 3.000
PB1 C9 C4 C3 111.000 3.000
PB1 H4 C4 C5 108.340 3.000
PB1 H4 C4 C3 108.340 3.000
PB1 C5 C4 C3 111.000 3.000
PB1 C4 C5 H51 109.470 3.000
PB1 C4 C5 H52 109.470 3.000
PB1 C4 C5 C11 111.000 3.000
PB1 H51 C5 H52 107.900 3.000
PB1 H51 C5 C11 109.470 3.000
PB1 H52 C5 C11 109.470 3.000
PB1 C5 C11 H111 109.470 3.000
PB1 C5 C11 H112 109.470 3.000
PB1 C5 C11 N12 109.470 3.000
PB1 H111 C11 H112 107.900 3.000
PB1 H111 C11 N12 109.470 3.000
PB1 H112 C11 N12 109.470 3.000
PB1 C11 N12 H122 120.000 3.000
PB1 C11 N12 H121 120.000 3.000
PB1 H122 N12 H121 120.000 3.000
PB1 C4 C3 H3 108.340 3.000
PB1 C4 C3 C2 111.000 3.000
PB1 C4 C3 C6 111.000 3.000
PB1 H3 C3 C2 108.340 3.000
PB1 H3 C3 C6 108.340 3.000
PB1 C2 C3 C6 109.470 3.000
PB1 C3 C2 H21 109.470 3.000
PB1 C3 C2 H22 109.470 3.000
PB1 C3 C2 N1 109.470 3.000
PB1 H21 C2 H22 107.900 3.000
PB1 H21 C2 N1 109.470 3.000
PB1 H22 C2 N1 109.470 3.000
PB1 C2 N1 HN12 120.000 3.000
PB1 C2 N1 HN11 120.000 3.000
PB1 HN12 N1 HN11 120.000 3.000
PB1 C3 C6 H61 109.470 3.000
PB1 C3 C6 H62 109.470 3.000
PB1 C3 C6 C7 111.000 3.000
PB1 H61 C6 H62 107.900 3.000
PB1 H61 C6 C7 109.470 3.000
PB1 H62 C6 C7 109.470 3.000
PB1 C6 C7 H71 109.470 3.000
PB1 C6 C7 H72 109.470 3.000
PB1 C6 C7 C8 109.470 3.000
PB1 H71 C7 H72 107.900 3.000
PB1 H71 C7 C8 109.470 3.000
PB1 H72 C7 C8 109.470 3.000
PB1 C7 C8 O3 118.500 3.000
PB1 C7 C8 O4 118.500 3.000
PB1 O3 C8 O4 123.000 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
PB1 var_1 O2 C10 C9 C4 -173.128 20.000 3
PB1 var_2 C10 C9 C4 C3 -174.023 20.000 3
PB1 var_3 C9 C4 C5 C11 65.137 20.000 3
PB1 var_4 C4 C5 C11 N12 -178.953 20.000 3
PB1 var_5 C5 C11 N12 H121 179.949 20.000 1
PB1 var_6 C9 C4 C3 C6 -179.963 20.000 3
PB1 var_7 C4 C3 C2 N1 58.857 20.000 3
PB1 var_8 C3 C2 N1 HN11 174.540 20.000 1
PB1 var_9 C4 C3 C6 C7 174.627 20.000 3
PB1 var_10 C3 C6 C7 C8 -174.475 20.000 3
PB1 var_11 C6 C7 C8 O4 -0.031 20.000 3
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
PB1 chir_01 C3 C6 C2 C4 positiv
PB1 chir_02 C4 C3 C9 C5 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
PB1 plan-1 C8 0.020
PB1 plan-1 O3 0.020
PB1 plan-1 O4 0.020
PB1 plan-1 C7 0.020
PB1 plan-2 N1 0.020
PB1 plan-2 C2 0.020
PB1 plan-2 HN11 0.020
PB1 plan-2 HN12 0.020
PB1 plan-3 C10 0.020
PB1 plan-3 C9 0.020
PB1 plan-3 O1 0.020
PB1 plan-3 O2 0.020
PB1 plan-4 N12 0.020
PB1 plan-4 C11 0.020
PB1 plan-4 H121 0.020
PB1 plan-4 H122 0.020
# ------------------------------------------------------
|
