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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
MEC MEC 'ETHYL-CARBAMIC ACID METHYL ESTER ' non-polymer 16 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEC
#
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
MEC O2 O O 0.000 0.000 0.000 0.000
MEC C3 C C 0.000 -1.201 0.000 -0.186
MEC O1 O O2 0.000 -1.686 0.000 -1.442
MEC C2 C CH3 0.000 -0.776 0.000 -2.573
MEC H21 H H 0.000 -1.328 0.000 -3.479
MEC H22 H H 0.000 -0.161 0.865 -2.540
MEC H23 H H 0.000 -0.161 -0.865 -2.540
MEC N1 N NH1 0.000 -2.045 0.000 0.863
MEC H1 H H 0.000 -3.043 0.000 0.708
MEC C4 C CH2 0.000 -1.516 0.000 2.229
MEC H42 H H 0.000 -0.904 0.891 2.381
MEC H41 H H 0.000 -0.904 -0.891 2.381
MEC C5 C CH3 0.000 -2.676 0.000 3.226
MEC H51 H H 0.000 -3.272 0.865 3.080
MEC H52 H H 0.000 -3.272 -0.865 3.080
MEC H53 H H 0.000 -2.296 0.000 4.216
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
MEC O2 n/a C3 START
MEC C3 O2 N1 .
MEC O1 C3 C2 .
MEC C2 O1 H23 .
MEC H21 C2 . .
MEC H22 C2 . .
MEC H23 C2 . .
MEC N1 C3 C4 .
MEC H1 N1 . .
MEC C4 N1 C5 .
MEC H42 C4 . .
MEC H41 C4 . .
MEC C5 C4 H53 .
MEC H51 C5 . .
MEC H52 C5 . .
MEC H53 C5 . 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
MEC C2 O1 single 1.426 0.020
MEC H23 C2 single 1.059 0.020
MEC H22 C2 single 1.059 0.020
MEC H21 C2 single 1.059 0.020
MEC O1 C3 single 1.454 0.020
MEC C3 O2 double 1.220 0.020
MEC N1 C3 single 1.330 0.020
MEC C4 N1 single 1.450 0.020
MEC H1 N1 single 1.010 0.020
MEC C5 C4 single 1.513 0.020
MEC H42 C4 single 1.092 0.020
MEC H41 C4 single 1.092 0.020
MEC H53 C5 single 1.059 0.020
MEC H52 C5 single 1.059 0.020
MEC H51 C5 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
MEC O2 C3 O1 119.000 3.000
MEC O2 C3 N1 123.000 3.000
MEC O1 C3 N1 118.000 3.000
MEC C3 O1 C2 120.000 3.000
MEC O1 C2 H21 109.470 3.000
MEC O1 C2 H22 109.470 3.000
MEC O1 C2 H23 109.470 3.000
MEC H21 C2 H22 109.470 3.000
MEC H21 C2 H23 109.470 3.000
MEC H22 C2 H23 109.470 3.000
MEC C3 N1 H1 120.000 3.000
MEC C3 N1 C4 121.500 3.000
MEC H1 N1 C4 118.500 3.000
MEC N1 C4 H42 109.470 3.000
MEC N1 C4 H41 109.470 3.000
MEC N1 C4 C5 112.000 3.000
MEC H42 C4 H41 107.900 3.000
MEC H42 C4 C5 109.470 3.000
MEC H41 C4 C5 109.470 3.000
MEC C4 C5 H51 109.470 3.000
MEC C4 C5 H52 109.470 3.000
MEC C4 C5 H53 109.470 3.000
MEC H51 C5 H52 109.470 3.000
MEC H51 C5 H53 109.470 3.000
MEC H52 C5 H53 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
MEC var_1 O2 C3 O1 C2 0.000 20.000 1
MEC var_2 C3 O1 C2 H23 59.996 20.000 1
MEC CONST_1 O2 C3 N1 C4 0.000 0.000 0
MEC var_3 C3 N1 C4 C5 180.000 20.000 3
MEC var_4 N1 C4 C5 H53 180.000 20.000 3
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
MEC plan-1 C3 0.020
MEC plan-1 O1 0.020
MEC plan-1 O2 0.020
MEC plan-1 N1 0.020
MEC plan-1 H1 0.020
MEC plan-2 N1 0.020
MEC plan-2 C3 0.020
MEC plan-2 C4 0.020
MEC plan-2 H1 0.020
# ------------------------------------------------------
|
