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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
XRG XRG '1-methyl-3-(N-methylcarbamimidoyl)ur' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XRG
#
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
XRG OAD O O 0.000 0.000 0.000 0.000
XRG CAI C C 0.000 -0.562 1.078 0.000
XRG NAF N NH1 0.000 0.162 2.215 0.000
XRG HNAF H H 0.000 -0.304 3.111 0.000
XRG CAB C CH3 0.000 1.626 2.151 0.000
XRG HABB H H 0.000 1.961 1.636 -0.864
XRG HABA H H 0.000 2.027 3.133 -0.001
XRG HAB H H 0.000 1.961 1.637 0.865
XRG NAG N NH1 0.000 -1.909 1.137 0.000
XRG HNAG H H 0.000 -2.375 2.033 0.000
XRG CAH C C 0.000 -2.650 -0.028 0.000
XRG NAC N N 0.000 -2.049 -1.183 0.000
XRG HNAC H H 0.000 -2.554 -2.001 0.000
XRG NAE N NH1 0.000 -4.023 0.032 0.000
XRG HNAE H H 0.000 -4.490 0.928 0.000
XRG CAA C CH3 0.000 -4.810 -1.204 0.000
XRG HAAB H H 0.000 -4.581 -1.772 0.865
XRG HAAA H H 0.000 -5.844 -0.968 0.000
XRG HAA H H 0.000 -4.580 -1.773 -0.864
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
XRG OAD n/a CAI START
XRG CAI OAD NAG .
XRG NAF CAI CAB .
XRG HNAF NAF . .
XRG CAB NAF HAB .
XRG HABB CAB . .
XRG HABA CAB . .
XRG HAB CAB . .
XRG NAG CAI CAH .
XRG HNAG NAG . .
XRG CAH NAG NAE .
XRG NAC CAH HNAC .
XRG HNAC NAC . .
XRG NAE CAH CAA .
XRG HNAE NAE . .
XRG CAA NAE HAA .
XRG HAAB CAA . .
XRG HAAA CAA . .
XRG HAA CAA . 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
XRG CAB NAF single 1.450 0.020
XRG NAF CAI single 1.330 0.020
XRG CAI OAD double 1.220 0.020
XRG NAG CAI single 1.330 0.020
XRG CAH NAG single 1.330 0.020
XRG NAC CAH double 1.260 0.020
XRG NAE CAH single 1.330 0.020
XRG CAA NAE single 1.450 0.020
XRG HAB CAB single 1.059 0.020
XRG HABA CAB single 1.059 0.020
XRG HABB CAB single 1.059 0.020
XRG HNAF NAF single 1.010 0.020
XRG HNAG NAG single 1.010 0.020
XRG HNAC NAC single 0.954 0.020
XRG HNAE NAE single 1.010 0.020
XRG HAA CAA single 1.059 0.020
XRG HAAA CAA single 1.059 0.020
XRG HAAB CAA 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
XRG OAD CAI NAF 123.000 3.000
XRG OAD CAI NAG 123.000 3.000
XRG NAF CAI NAG 120.000 3.000
XRG CAI NAF HNAF 120.000 3.000
XRG CAI NAF CAB 121.500 3.000
XRG HNAF NAF CAB 118.500 3.000
XRG NAF CAB HABB 109.470 3.000
XRG NAF CAB HABA 109.470 3.000
XRG NAF CAB HAB 109.470 3.000
XRG HABB CAB HABA 109.470 3.000
XRG HABB CAB HAB 109.470 3.000
XRG HABA CAB HAB 109.470 3.000
XRG CAI NAG HNAG 120.000 3.000
XRG CAI NAG CAH 120.000 3.000
XRG HNAG NAG CAH 120.000 3.000
XRG NAG CAH NAC 120.000 3.000
XRG NAG CAH NAE 120.000 3.000
XRG NAC CAH NAE 120.000 3.000
XRG CAH NAC HNAC 120.000 3.000
XRG CAH NAE HNAE 120.000 3.000
XRG CAH NAE CAA 121.500 3.000
XRG HNAE NAE CAA 118.500 3.000
XRG NAE CAA HAAB 109.470 3.000
XRG NAE CAA HAAA 109.470 3.000
XRG NAE CAA HAA 109.470 3.000
XRG HAAB CAA HAAA 109.470 3.000
XRG HAAB CAA HAA 109.470 3.000
XRG HAAA CAA HAA 109.470 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
XRG CONST_1 OAD CAI NAF CAB 0.000 0.000 0
XRG var_1 CAI NAF CAB HAB -60.037 20.000 1
XRG CONST_2 OAD CAI NAG CAH 0.000 0.000 0
XRG CONST_3 CAI NAG CAH NAE 180.000 0.000 0
XRG CONST_4 NAG CAH NAC HNAC 180.000 0.000 0
XRG CONST_5 NAG CAH NAE CAA 180.000 0.000 0
XRG var_2 CAH NAE CAA HAA -59.977 20.000 1
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
XRG plan-1 NAF 0.020
XRG plan-1 CAB 0.020
XRG plan-1 CAI 0.020
XRG plan-1 HNAF 0.020
XRG plan-2 CAI 0.020
XRG plan-2 NAF 0.020
XRG plan-2 OAD 0.020
XRG plan-2 NAG 0.020
XRG plan-2 HNAF 0.020
XRG plan-2 HNAG 0.020
XRG plan-3 NAG 0.020
XRG plan-3 CAI 0.020
XRG plan-3 CAH 0.020
XRG plan-3 HNAG 0.020
XRG plan-4 CAH 0.020
XRG plan-4 NAG 0.020
XRG plan-4 NAC 0.020
XRG plan-4 NAE 0.020
XRG plan-4 HNAC 0.020
XRG plan-4 HNAG 0.020
XRG plan-4 HNAE 0.020
XRG plan-5 NAE 0.020
XRG plan-5 CAH 0.020
XRG plan-5 CAA 0.020
XRG plan-5 HNAE 0.020
# ------------------------------------------------------
|
