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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
NTJ NTJ 'R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE ' non-polymer 20 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NTJ
#
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
NTJ C4 C CH3 0.000 0.000 0.000 0.000
NTJ H4C1 H H 0.000 0.639 -0.809 -0.244
NTJ H4C2 H H 0.000 0.539 0.909 -0.068
NTJ H4C3 H H 0.000 -0.362 -0.122 0.988
NTJ C3 C CH2 0.000 -1.166 0.031 -0.965
NTJ H3C1 H H 0.000 -1.716 -0.911 -0.908
NTJ H3C2 H H 0.000 -0.797 0.174 -1.983
NTJ O2 O O2 0.000 -2.025 1.104 -0.617
NTJ P1 P P 0.000 -3.365 1.349 -1.515
NTJ HP1 H H 0.000 -2.986 1.719 -2.792
NTJ O1 O O 0.000 -4.188 2.461 -0.907
NTJ N1 N NT 0.000 -4.144 -0.128 -1.589
NTJ C1 C CH3 0.000 -5.002 -0.351 -2.752
NTJ H1C3 H H 0.000 -5.601 -1.209 -2.587
NTJ H1C2 H H 0.000 -5.625 0.493 -2.896
NTJ H1C1 H H 0.000 -4.401 -0.498 -3.610
NTJ C2 C CH3 0.000 -4.822 -0.596 -0.380
NTJ H2C3 H H 0.000 -4.900 -1.651 -0.407
NTJ H2C2 H H 0.000 -4.265 -0.304 0.471
NTJ H2C1 H H 0.000 -5.790 -0.170 -0.333
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
NTJ C4 n/a C3 START
NTJ H4C1 C4 . .
NTJ H4C2 C4 . .
NTJ H4C3 C4 . .
NTJ C3 C4 O2 .
NTJ H3C1 C3 . .
NTJ H3C2 C3 . .
NTJ O2 C3 P1 .
NTJ P1 O2 N1 .
NTJ HP1 P1 . .
NTJ O1 P1 . .
NTJ N1 P1 C2 .
NTJ C1 N1 H1C1 .
NTJ H1C3 C1 . .
NTJ H1C2 C1 . .
NTJ H1C1 C1 . .
NTJ C2 N1 H2C1 .
NTJ H2C3 C2 . .
NTJ H2C2 C2 . .
NTJ H2C1 C2 . 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
NTJ O1 P1 double 1.480 0.020
NTJ N1 P1 single 1.760 0.020
NTJ P1 O2 single 1.610 0.020
NTJ C2 N1 single 1.469 0.020
NTJ C1 N1 single 1.469 0.020
NTJ H2C1 C2 single 1.059 0.020
NTJ H2C2 C2 single 1.059 0.020
NTJ H2C3 C2 single 1.059 0.020
NTJ H1C1 C1 single 1.059 0.020
NTJ H1C2 C1 single 1.059 0.020
NTJ H1C3 C1 single 1.059 0.020
NTJ O2 C3 single 1.426 0.020
NTJ C3 C4 single 1.513 0.020
NTJ H3C1 C3 single 1.092 0.020
NTJ H3C2 C3 single 1.092 0.020
NTJ H4C1 C4 single 1.059 0.020
NTJ H4C2 C4 single 1.059 0.020
NTJ H4C3 C4 single 1.059 0.020
NTJ HP1 P1 single 1.383 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
NTJ H4C1 C4 H4C2 109.470 3.000
NTJ H4C1 C4 H4C3 109.470 3.000
NTJ H4C2 C4 H4C3 109.470 3.000
NTJ H4C1 C4 C3 109.470 3.000
NTJ H4C2 C4 C3 109.470 3.000
NTJ H4C3 C4 C3 109.470 3.000
NTJ C4 C3 H3C1 109.470 3.000
NTJ C4 C3 H3C2 109.470 3.000
NTJ C4 C3 O2 109.470 3.000
NTJ H3C1 C3 H3C2 107.900 3.000
NTJ H3C1 C3 O2 109.470 3.000
NTJ H3C2 C3 O2 109.470 3.000
NTJ C3 O2 P1 120.500 3.000
NTJ O2 P1 HP1 109.500 3.000
NTJ O2 P1 O1 109.500 3.000
NTJ O2 P1 N1 109.500 3.000
NTJ HP1 P1 O1 109.500 3.000
NTJ HP1 P1 N1 109.500 3.000
NTJ O1 P1 N1 109.500 3.000
NTJ P1 N1 C1 109.500 3.000
NTJ P1 N1 C2 109.500 3.000
NTJ C1 N1 C2 109.470 3.000
NTJ N1 C1 H1C3 109.470 3.000
NTJ N1 C1 H1C2 109.470 3.000
NTJ N1 C1 H1C1 109.470 3.000
NTJ H1C3 C1 H1C2 109.470 3.000
NTJ H1C3 C1 H1C1 109.470 3.000
NTJ H1C2 C1 H1C1 109.470 3.000
NTJ N1 C2 H2C3 109.470 3.000
NTJ N1 C2 H2C2 109.470 3.000
NTJ N1 C2 H2C1 109.470 3.000
NTJ H2C3 C2 H2C2 109.470 3.000
NTJ H2C3 C2 H2C1 109.470 3.000
NTJ H2C2 C2 H2C1 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
NTJ var_1 H4C3 C4 C3 O2 59.088 20.000 3
NTJ var_2 C4 C3 O2 P1 -179.981 20.000 1
NTJ var_3 C3 O2 P1 N1 51.348 20.000 1
NTJ var_4 O2 P1 N1 C2 73.064 20.000 1
NTJ var_5 P1 N1 C1 H1C1 72.589 20.000 1
NTJ var_6 P1 N1 C2 H2C1 84.175 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
NTJ chir_01 N1 P1 C2 C1 negativ
# ------------------------------------------------------
|
