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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
DIB DIB '3-AMINO-(DIMETHYLPROPYLAMINE) ' non-polymer 21 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIB
#
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
DIB CE2 C CH3 0.000 0.000 0.000 0.000
DIB HE21 H H 0.000 -0.001 0.279 -1.022
DIB HE22 H H 0.000 0.878 0.366 0.465
DIB HE23 H H 0.000 -0.027 -1.056 0.078
DIB ND N NT 0.000 -1.180 0.569 0.664
DIB CE1 C CH3 0.000 -1.118 0.147 2.069
DIB HE13 H H 0.000 -2.004 0.445 2.566
DIB HE12 H H 0.000 -1.023 -0.906 2.117
DIB HE11 H H 0.000 -0.282 0.599 2.537
DIB CG C CH2 0.000 -2.353 -0.088 0.075
DIB HG1 H H 0.000 -3.251 0.221 0.615
DIB HG2 H H 0.000 -2.239 -1.172 0.152
DIB CB C CH2 0.000 -2.478 0.309 -1.395
DIB HB1 H H 0.000 -1.578 0.001 -1.932
DIB HB2 H H 0.000 -2.591 1.393 -1.470
DIB CA C CH2 0.000 -3.700 -0.376 -2.009
DIB HA1 H H 0.000 -4.598 -0.067 -1.470
DIB HA2 H H 0.000 -3.585 -1.459 -1.932
DIB N N NH2 0.000 -3.820 0.006 -3.421
DIB HN2 H H 0.000 -3.145 0.636 -3.840
DIB H H H 0.000 -4.578 -0.357 -3.987
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
DIB CE2 n/a ND START
DIB HE21 CE2 . .
DIB HE22 CE2 . .
DIB HE23 CE2 . .
DIB ND CE2 CG .
DIB CE1 ND HE11 .
DIB HE13 CE1 . .
DIB HE12 CE1 . .
DIB HE11 CE1 . .
DIB CG ND CB .
DIB HG1 CG . .
DIB HG2 CG . .
DIB CB CG CA .
DIB HB1 CB . .
DIB HB2 CB . .
DIB CA CB N .
DIB HA1 CA . .
DIB HA2 CA . .
DIB N CA H .
DIB HN2 N . .
DIB H N . 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
DIB N CA single 1.450 0.020
DIB H N single 1.010 0.020
DIB HN2 N single 1.010 0.020
DIB CA CB single 1.524 0.020
DIB HA1 CA single 1.092 0.020
DIB HA2 CA single 1.092 0.020
DIB CB CG single 1.524 0.020
DIB HB1 CB single 1.092 0.020
DIB HB2 CB single 1.092 0.020
DIB CG ND single 1.469 0.020
DIB HG1 CG single 1.092 0.020
DIB HG2 CG single 1.092 0.020
DIB CE1 ND single 1.469 0.020
DIB ND CE2 single 1.469 0.020
DIB HE11 CE1 single 1.059 0.020
DIB HE12 CE1 single 1.059 0.020
DIB HE13 CE1 single 1.059 0.020
DIB HE21 CE2 single 1.059 0.020
DIB HE22 CE2 single 1.059 0.020
DIB HE23 CE2 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
DIB HE21 CE2 HE22 109.470 3.000
DIB HE21 CE2 HE23 109.470 3.000
DIB HE22 CE2 HE23 109.470 3.000
DIB HE21 CE2 ND 109.470 3.000
DIB HE22 CE2 ND 109.470 3.000
DIB HE23 CE2 ND 109.470 3.000
DIB CE2 ND CE1 109.470 3.000
DIB CE2 ND CG 109.470 3.000
DIB CE1 ND CG 109.470 3.000
DIB ND CE1 HE13 109.470 3.000
DIB ND CE1 HE12 109.470 3.000
DIB ND CE1 HE11 109.470 3.000
DIB HE13 CE1 HE12 109.470 3.000
DIB HE13 CE1 HE11 109.470 3.000
DIB HE12 CE1 HE11 109.470 3.000
DIB ND CG HG1 109.470 3.000
DIB ND CG HG2 109.470 3.000
DIB ND CG CB 109.470 3.000
DIB HG1 CG HG2 107.900 3.000
DIB HG1 CG CB 109.470 3.000
DIB HG2 CG CB 109.470 3.000
DIB CG CB HB1 109.470 3.000
DIB CG CB HB2 109.470 3.000
DIB CG CB CA 111.000 3.000
DIB HB1 CB HB2 107.900 3.000
DIB HB1 CB CA 109.470 3.000
DIB HB2 CB CA 109.470 3.000
DIB CB CA HA1 109.470 3.000
DIB CB CA HA2 109.470 3.000
DIB CB CA N 109.470 3.000
DIB HA1 CA HA2 107.900 3.000
DIB HA1 CA N 109.470 3.000
DIB HA2 CA N 109.470 3.000
DIB CA N HN2 120.000 3.000
DIB CA N H 120.000 3.000
DIB HN2 N H 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
DIB var_1 HE23 CE2 ND CG -53.841 20.000 1
DIB var_2 CE2 ND CE1 HE11 66.167 20.000 1
DIB var_3 CE2 ND CG CB -66.173 20.000 1
DIB var_4 ND CG CB CA 179.986 20.000 3
DIB var_5 CG CB CA N 179.985 20.000 3
DIB var_6 CB CA N H -179.969 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
DIB chir_01 ND CG CE1 CE2 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
DIB plan-1 N 0.020
DIB plan-1 CA 0.000
DIB plan-1 H 0.000
DIB plan-1 HN2 0.000
# ------------------------------------------------------
|
