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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
RGI RGI 'METHYLCARBAMIC ACID ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RGI
#
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
RGI O O O 0.000 0.000 0.000 0.000
RGI C C C 0.000 -1.118 0.475 0.000
RGI OXT O OH1 0.000 -2.193 -0.335 0.000
RGI HXT H H 0.000 -1.905 -1.260 0.000
RGI N N NH1 0.000 -1.282 1.812 0.000
RGI HA H H 0.000 -2.212 2.207 0.000
RGI C1 C CH3 0.000 -0.111 2.694 0.000
RGI HB3 H H 0.000 0.474 2.509 -0.864
RGI HA2 H H 0.000 -0.427 3.706 -0.001
RGI H1C1 H H 0.000 0.474 2.510 0.865
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
RGI O n/a C START
RGI C O N .
RGI OXT C HXT .
RGI HXT OXT . .
RGI N C C1 .
RGI HA N . .
RGI C1 N H1C1 .
RGI HB3 C1 . .
RGI HA2 C1 . .
RGI H1C1 C1 . 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
RGI C1 N single 1.450 0.020
RGI H1C1 C1 single 1.059 0.020
RGI HA2 C1 single 1.059 0.020
RGI HB3 C1 single 1.059 0.020
RGI C O double 1.220 0.020
RGI N C single 1.330 0.020
RGI OXT C single 1.330 0.020
RGI HA N single 1.010 0.020
RGI HXT OXT single 0.967 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
RGI O C OXT 119.000 3.000
RGI O C N 123.000 3.000
RGI OXT C N 120.000 3.000
RGI C OXT HXT 109.470 3.000
RGI C N HA 120.000 3.000
RGI C N C1 121.500 3.000
RGI HA N C1 118.500 3.000
RGI N C1 HB3 109.470 3.000
RGI N C1 HA2 109.470 3.000
RGI N C1 H1C1 109.470 3.000
RGI HB3 C1 HA2 109.470 3.000
RGI HB3 C1 H1C1 109.470 3.000
RGI HA2 C1 H1C1 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
RGI var_1 O C OXT HXT 0.000 20.000 1
RGI CONST_1 O C N C1 0.000 0.000 0
RGI var_2 C N C1 H1C1 -60.047 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
RGI plan-1 C 0.020
RGI plan-1 O 0.020
RGI plan-1 N 0.020
RGI plan-1 OXT 0.020
RGI plan-1 HA 0.020
RGI plan-2 N 0.020
RGI plan-2 C1 0.020
RGI plan-2 C 0.020
RGI plan-2 HA 0.020
# ------------------------------------------------------
|
