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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
UM1 UM1 '(2R)-2-[[(2R)-2-(2-aminoethanoylamin' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UM1
#
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
UM1 ODB O OC -0.500 0.000 0.000 0.000
UM1 CDB C C 0.000 -1.171 0.418 0.139
UM1 ODC O OC -0.500 -1.381 1.637 0.329
UM1 CCZ C CH1 0.000 -2.327 -0.545 0.078
UM1 HCZ H H 0.000 -2.338 -1.043 -0.902
UM1 CDA C CH3 0.000 -2.176 -1.594 1.181
UM1 HDAB H H 0.000 -1.269 -2.124 1.044
UM1 HDAA H H 0.000 -2.165 -1.116 2.126
UM1 HDA H H 0.000 -2.989 -2.272 1.139
UM1 NCY N NH1 0.000 -3.583 0.186 0.267
UM1 HNCY H H 0.000 -3.586 1.063 0.769
UM1 CCW C C 0.000 -4.734 -0.312 -0.227
UM1 OCX O O 0.000 -4.731 -1.365 -0.828
UM1 CCU C CH1 0.000 -6.025 0.440 -0.032
UM1 HCU H H 0.000 -6.224 0.553 1.043
UM1 CCV C CH3 0.000 -5.912 1.823 -0.678
UM1 HCVB H H 0.000 -6.820 2.352 -0.542
UM1 HCVA H H 0.000 -5.120 2.362 -0.227
UM1 HCV H H 0.000 -5.720 1.715 -1.715
UM1 NCT N NH1 0.000 -7.122 -0.303 -0.657
UM1 HNCT H H 0.000 -6.932 -0.940 -1.417
UM1 CCR C C 0.000 -8.385 -0.137 -0.216
UM1 OCS O O 0.000 -8.613 0.628 0.697
UM1 CCG C CH2 0.000 -9.514 -0.902 -0.859
UM1 HCG H H 0.000 -9.334 -1.974 -0.751
UM1 HCGA H H 0.000 -9.568 -0.648 -1.919
UM1 NCF N NH2 0.000 -10.781 -0.547 -0.203
UM1 HNCA H H 0.000 -11.366 -1.268 0.202
UM1 HNCF H H 0.000 -11.077 0.420 -0.153
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
UM1 ODB n/a CDB START
UM1 CDB ODB CCZ .
UM1 ODC CDB . .
UM1 CCZ CDB NCY .
UM1 HCZ CCZ . .
UM1 CDA CCZ HDA .
UM1 HDAB CDA . .
UM1 HDAA CDA . .
UM1 HDA CDA . .
UM1 NCY CCZ CCW .
UM1 HNCY NCY . .
UM1 CCW NCY CCU .
UM1 OCX CCW . .
UM1 CCU CCW NCT .
UM1 HCU CCU . .
UM1 CCV CCU HCV .
UM1 HCVB CCV . .
UM1 HCVA CCV . .
UM1 HCV CCV . .
UM1 NCT CCU CCR .
UM1 HNCT NCT . .
UM1 CCR NCT CCG .
UM1 OCS CCR . .
UM1 CCG CCR NCF .
UM1 HCG CCG . .
UM1 HCGA CCG . .
UM1 NCF CCG HNCF .
UM1 HNCA NCF . .
UM1 HNCF NCF . 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
UM1 NCF CCG single 1.450 0.020
UM1 CCG CCR single 1.510 0.020
UM1 OCS CCR double 1.220 0.020
UM1 CCR NCT single 1.330 0.020
UM1 NCT CCU single 1.450 0.020
UM1 CCV CCU single 1.524 0.020
UM1 CCU CCW single 1.500 0.020
UM1 OCX CCW double 1.220 0.020
UM1 CCW NCY single 1.330 0.020
UM1 NCY CCZ single 1.450 0.020
UM1 CDA CCZ single 1.524 0.020
UM1 CCZ CDB single 1.500 0.020
UM1 ODC CDB deloc 1.250 0.020
UM1 CDB ODB deloc 1.250 0.020
UM1 HNCF NCF single 1.010 0.020
UM1 HNCA NCF single 1.010 0.020
UM1 HCG CCG single 1.092 0.020
UM1 HCGA CCG single 1.092 0.020
UM1 HNCT NCT single 1.010 0.020
UM1 HCU CCU single 1.099 0.020
UM1 HCV CCV single 1.059 0.020
UM1 HCVA CCV single 1.059 0.020
UM1 HCVB CCV single 1.059 0.020
UM1 HNCY NCY single 1.010 0.020
UM1 HCZ CCZ single 1.099 0.020
UM1 HDA CDA single 1.059 0.020
UM1 HDAA CDA single 1.059 0.020
UM1 HDAB CDA 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
UM1 ODB CDB ODC 123.000 3.000
UM1 ODB CDB CCZ 118.500 3.000
UM1 ODC CDB CCZ 118.500 3.000
UM1 CDB CCZ HCZ 108.810 3.000
UM1 CDB CCZ CDA 109.470 3.000
UM1 CDB CCZ NCY 111.600 3.000
UM1 HCZ CCZ CDA 108.340 3.000
UM1 HCZ CCZ NCY 108.550 3.000
UM1 CDA CCZ NCY 110.000 3.000
UM1 CCZ CDA HDAB 109.470 3.000
UM1 CCZ CDA HDAA 109.470 3.000
UM1 CCZ CDA HDA 109.470 3.000
UM1 HDAB CDA HDAA 109.470 3.000
UM1 HDAB CDA HDA 109.470 3.000
UM1 HDAA CDA HDA 109.470 3.000
UM1 CCZ NCY HNCY 118.500 3.000
UM1 CCZ NCY CCW 121.500 3.000
UM1 HNCY NCY CCW 120.000 3.000
UM1 NCY CCW OCX 123.000 3.000
UM1 NCY CCW CCU 116.500 3.000
UM1 OCX CCW CCU 120.500 3.000
UM1 CCW CCU HCU 108.810 3.000
UM1 CCW CCU CCV 109.470 3.000
UM1 CCW CCU NCT 111.600 3.000
UM1 HCU CCU CCV 108.340 3.000
UM1 HCU CCU NCT 108.550 3.000
UM1 CCV CCU NCT 110.000 3.000
UM1 CCU CCV HCVB 109.470 3.000
UM1 CCU CCV HCVA 109.470 3.000
UM1 CCU CCV HCV 109.470 3.000
UM1 HCVB CCV HCVA 109.470 3.000
UM1 HCVB CCV HCV 109.470 3.000
UM1 HCVA CCV HCV 109.470 3.000
UM1 CCU NCT HNCT 118.500 3.000
UM1 CCU NCT CCR 121.500 3.000
UM1 HNCT NCT CCR 120.000 3.000
UM1 NCT CCR OCS 123.000 3.000
UM1 NCT CCR CCG 116.500 3.000
UM1 OCS CCR CCG 120.500 3.000
UM1 CCR CCG HCG 109.470 3.000
UM1 CCR CCG HCGA 109.470 3.000
UM1 CCR CCG NCF 111.600 3.000
UM1 HCG CCG HCGA 107.900 3.000
UM1 HCG CCG NCF 109.470 3.000
UM1 HCGA CCG NCF 109.470 3.000
UM1 CCG NCF HNCA 120.000 3.000
UM1 CCG NCF HNCF 120.000 3.000
UM1 HNCA NCF HNCF 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
UM1 var_1 ODB CDB CCZ NCY 179.989 20.000 3
UM1 var_2 CDB CCZ CDA HDA 179.981 20.000 3
UM1 var_3 CDB CCZ NCY CCW 154.975 20.000 3
UM1 CONST_1 CCZ NCY CCW CCU 180.000 0.000 0
UM1 var_4 NCY CCW CCU NCT -179.988 20.000 3
UM1 var_5 CCW CCU CCV HCV 59.948 20.000 3
UM1 var_6 CCW CCU NCT CCR 155.026 20.000 3
UM1 CONST_2 CCU NCT CCR CCG 180.000 0.000 0
UM1 var_7 NCT CCR CCG NCF 179.973 20.000 3
UM1 var_8 CCR CCG NCF HNCF 56.026 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
UM1 chir_01 CCU NCT CCV CCW positiv
UM1 chir_02 CCZ NCY CDA CDB 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
UM1 plan-1 NCF 0.020
UM1 plan-1 CCG 0.020
UM1 plan-1 HNCF 0.020
UM1 plan-1 HNCA 0.020
UM1 plan-2 CCR 0.020
UM1 plan-2 CCG 0.020
UM1 plan-2 OCS 0.020
UM1 plan-2 NCT 0.020
UM1 plan-2 HNCT 0.020
UM1 plan-3 NCT 0.020
UM1 plan-3 CCR 0.020
UM1 plan-3 CCU 0.020
UM1 plan-3 HNCT 0.020
UM1 plan-4 CCW 0.020
UM1 plan-4 CCU 0.020
UM1 plan-4 OCX 0.020
UM1 plan-4 NCY 0.020
UM1 plan-4 HNCY 0.020
UM1 plan-5 NCY 0.020
UM1 plan-5 CCW 0.020
UM1 plan-5 CCZ 0.020
UM1 plan-5 HNCY 0.020
UM1 plan-6 CDB 0.020
UM1 plan-6 CCZ 0.020
UM1 plan-6 ODC 0.020
UM1 plan-6 ODB 0.020
# ------------------------------------------------------
|
