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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
DCI DCI '2-METHYL-BUTYLAMINE ' non-polymer 19 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCI
#
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
DCI CD1 C CH3 0.000 0.000 0.000 0.000
DCI HD1 H H 0.000 0.950 -0.450 -0.139
DCI HD2 H H 0.000 0.110 1.055 0.003
DCI HD3 H H 0.000 -0.403 -0.313 0.930
DCI CG1 C CH2 0.000 -0.939 -0.416 -1.134
DCI HG11 H H 0.000 -1.047 -1.503 -1.135
DCI HG12 H H 0.000 -0.521 -0.092 -2.089
DCI CB C CH1 0.000 -2.308 0.234 -0.928
DCI HB H H 0.000 -2.198 1.327 -0.927
DCI CG2 C CH3 0.000 -2.892 -0.220 0.410
DCI HG23 H H 0.000 -2.244 0.069 1.196
DCI HG22 H H 0.000 -3.841 0.230 0.553
DCI HG21 H H 0.000 -2.999 -1.274 0.411
DCI CA C CH2 0.000 -3.246 -0.184 -2.061
DCI HA1 H H 0.000 -3.354 -1.271 -2.062
DCI HA2 H H 0.000 -2.828 0.140 -3.016
DCI N N NH2 0.000 -4.560 0.439 -1.864
DCI HN2 H H 0.000 -4.900 1.134 -2.519
DCI HN1 H H 0.000 -5.136 0.179 -1.072
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
DCI CD1 n/a CG1 START
DCI HD1 CD1 . .
DCI HD2 CD1 . .
DCI HD3 CD1 . .
DCI CG1 CD1 CB .
DCI HG11 CG1 . .
DCI HG12 CG1 . .
DCI CB CG1 CA .
DCI HB CB . .
DCI CG2 CB HG21 .
DCI HG23 CG2 . .
DCI HG22 CG2 . .
DCI HG21 CG2 . .
DCI CA CB N .
DCI HA1 CA . .
DCI HA2 CA . .
DCI N CA HN1 .
DCI HN2 N . .
DCI HN1 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
DCI N CA single 1.450 0.020
DCI HN1 N single 1.010 0.020
DCI HN2 N single 1.010 0.020
DCI CA CB single 1.524 0.020
DCI HA1 CA single 1.092 0.020
DCI HA2 CA single 1.092 0.020
DCI CB CG1 single 1.524 0.020
DCI CG2 CB single 1.524 0.020
DCI HB CB single 1.099 0.020
DCI CG1 CD1 single 1.513 0.020
DCI HG11 CG1 single 1.092 0.020
DCI HG12 CG1 single 1.092 0.020
DCI HG21 CG2 single 1.059 0.020
DCI HG22 CG2 single 1.059 0.020
DCI HG23 CG2 single 1.059 0.020
DCI HD1 CD1 single 1.059 0.020
DCI HD2 CD1 single 1.059 0.020
DCI HD3 CD1 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
DCI HD1 CD1 HD2 109.470 3.000
DCI HD1 CD1 HD3 109.470 3.000
DCI HD2 CD1 HD3 109.470 3.000
DCI HD1 CD1 CG1 109.470 3.000
DCI HD2 CD1 CG1 109.470 3.000
DCI HD3 CD1 CG1 109.470 3.000
DCI CD1 CG1 HG11 109.470 3.000
DCI CD1 CG1 HG12 109.470 3.000
DCI CD1 CG1 CB 111.000 3.000
DCI HG11 CG1 HG12 107.900 3.000
DCI HG11 CG1 CB 109.470 3.000
DCI HG12 CG1 CB 109.470 3.000
DCI CG1 CB HB 108.340 3.000
DCI CG1 CB CG2 111.000 3.000
DCI CG1 CB CA 109.470 3.000
DCI HB CB CG2 108.340 3.000
DCI HB CB CA 108.340 3.000
DCI CG2 CB CA 111.000 3.000
DCI CB CG2 HG23 109.470 3.000
DCI CB CG2 HG22 109.470 3.000
DCI CB CG2 HG21 109.470 3.000
DCI HG23 CG2 HG22 109.470 3.000
DCI HG23 CG2 HG21 109.470 3.000
DCI HG22 CG2 HG21 109.470 3.000
DCI CB CA HA1 109.470 3.000
DCI CB CA HA2 109.470 3.000
DCI CB CA N 109.470 3.000
DCI HA1 CA HA2 107.900 3.000
DCI HA1 CA N 109.470 3.000
DCI HA2 CA N 109.470 3.000
DCI CA N HN2 120.000 3.000
DCI CA N HN1 120.000 3.000
DCI HN2 N HN1 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
DCI var_1 HD3 CD1 CG1 CB 59.910 20.000 3
DCI var_2 CD1 CG1 CB CA -179.968 20.000 3
DCI var_3 CG1 CB CG2 HG21 -59.967 20.000 3
DCI var_4 CG1 CB CA N 179.995 20.000 3
DCI var_5 CB CA N HN1 -66.160 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
DCI chir_01 CB CA CG1 CG2 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
DCI plan-1 N 0.020
DCI plan-1 CA 0.000
DCI plan-1 HN1 0.000
DCI plan-1 HN2 0.000
# ------------------------------------------------------
|
