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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
IS2 IS2 '[(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPH' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IS2
#
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
IS2 O17 O O 0.000 0.000 0.000 0.000
IS2 P14 P P 0.000 -1.080 0.701 -0.729
IS2 O15 O OH1 0.000 -1.022 0.301 -2.287
IS2 H15 H H 0.000 -0.228 0.491 -2.805
IS2 O16 O OH1 0.000 -0.886 2.291 -0.576
IS2 H16 H H 0.000 -1.511 2.897 -0.996
IS2 C12 C C 0.000 -2.687 0.219 -0.039
IS2 O13 O O 0.000 -3.513 -0.319 -0.747
IS2 N11 N NH1 0.000 -2.962 0.455 1.257
IS2 H11 H H 0.000 -2.244 0.820 1.867
IS2 C4 C CR6 0.000 -4.241 0.196 1.760
IS2 C3 C CR16 0.000 -5.360 0.447 0.978
IS2 H3 H H 0.000 -5.244 0.846 -0.022
IS2 C2 C CR16 0.000 -6.621 0.189 1.478
IS2 H2 H H 0.000 -7.495 0.385 0.867
IS2 C5 C CR16 0.000 -4.395 -0.313 3.042
IS2 H5 H H 0.000 -3.524 -0.514 3.654
IS2 C6 C CR16 0.000 -5.659 -0.564 3.538
IS2 H6 H H 0.000 -5.780 -0.953 4.541
IS2 C1 C CR6 0.000 -6.772 -0.318 2.754
IS2 C18 C CH2 0.000 -8.150 -0.597 3.297
IS2 H181 H H 0.000 -8.864 0.098 2.851
IS2 H182 H H 0.000 -8.146 -0.468 4.381
IS2 C19 C CH3 0.000 -8.550 -2.033 2.955
IS2 H193 H H 0.000 -8.553 -2.161 1.902
IS2 H192 H H 0.000 -7.859 -2.709 3.389
IS2 H191 H H 0.000 -9.520 -2.232 3.334
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
IS2 O17 n/a P14 START
IS2 P14 O17 C12 .
IS2 O15 P14 H15 .
IS2 H15 O15 . .
IS2 O16 P14 H16 .
IS2 H16 O16 . .
IS2 C12 P14 N11 .
IS2 O13 C12 . .
IS2 N11 C12 C4 .
IS2 H11 N11 . .
IS2 C4 N11 C5 .
IS2 C3 C4 C2 .
IS2 H3 C3 . .
IS2 C2 C3 H2 .
IS2 H2 C2 . .
IS2 C5 C4 C6 .
IS2 H5 C5 . .
IS2 C6 C5 C1 .
IS2 H6 C6 . .
IS2 C1 C6 C18 .
IS2 C18 C1 C19 .
IS2 H181 C18 . .
IS2 H182 C18 . .
IS2 C19 C18 H191 .
IS2 H193 C19 . .
IS2 H192 C19 . .
IS2 H191 C19 . END
IS2 C1 C2 . ADD
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
IS2 C1 C2 single 1.390 0.020
IS2 C1 C6 double 1.390 0.020
IS2 C18 C1 single 1.511 0.020
IS2 C2 C3 double 1.390 0.020
IS2 H2 C2 single 1.083 0.020
IS2 C3 C4 single 1.390 0.020
IS2 H3 C3 single 1.083 0.020
IS2 C5 C4 double 1.390 0.020
IS2 C4 N11 single 1.350 0.020
IS2 C6 C5 single 1.390 0.020
IS2 H5 C5 single 1.083 0.020
IS2 H6 C6 single 1.083 0.020
IS2 N11 C12 single 1.330 0.020
IS2 H11 N11 single 1.010 0.020
IS2 O13 C12 double 1.220 0.020
IS2 C12 P14 single 1.715 0.020
IS2 O15 P14 single 1.610 0.020
IS2 O16 P14 single 1.610 0.020
IS2 P14 O17 double 1.480 0.020
IS2 H15 O15 single 0.967 0.020
IS2 H16 O16 single 0.967 0.020
IS2 C19 C18 single 1.513 0.020
IS2 H181 C18 single 1.092 0.020
IS2 H182 C18 single 1.092 0.020
IS2 H191 C19 single 1.059 0.020
IS2 H192 C19 single 1.059 0.020
IS2 H193 C19 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
IS2 O17 P14 O15 109.500 3.000
IS2 O17 P14 O16 109.500 3.000
IS2 O17 P14 C12 109.500 3.000
IS2 O15 P14 O16 109.500 3.000
IS2 O15 P14 C12 109.500 3.000
IS2 O16 P14 C12 109.500 3.000
IS2 P14 O15 H15 120.000 3.000
IS2 P14 O16 H16 120.000 3.000
IS2 P14 C12 O13 120.000 3.000
IS2 P14 C12 N11 120.000 3.000
IS2 O13 C12 N11 123.000 3.000
IS2 C12 N11 H11 120.000 3.000
IS2 C12 N11 C4 120.000 3.000
IS2 H11 N11 C4 120.000 3.000
IS2 N11 C4 C3 120.000 3.000
IS2 N11 C4 C5 120.000 3.000
IS2 C3 C4 C5 120.000 3.000
IS2 C4 C3 H3 120.000 3.000
IS2 C4 C3 C2 120.000 3.000
IS2 H3 C3 C2 120.000 3.000
IS2 C3 C2 H2 120.000 3.000
IS2 C3 C2 C1 120.000 3.000
IS2 H2 C2 C1 120.000 3.000
IS2 C4 C5 H5 120.000 3.000
IS2 C4 C5 C6 120.000 3.000
IS2 H5 C5 C6 120.000 3.000
IS2 C5 C6 H6 120.000 3.000
IS2 C5 C6 C1 120.000 3.000
IS2 H6 C6 C1 120.000 3.000
IS2 C6 C1 C18 120.000 3.000
IS2 C6 C1 C2 120.000 3.000
IS2 C18 C1 C2 120.000 3.000
IS2 C1 C18 H181 109.470 3.000
IS2 C1 C18 H182 109.470 3.000
IS2 C1 C18 C19 109.500 3.000
IS2 H181 C18 H182 107.900 3.000
IS2 H181 C18 C19 109.470 3.000
IS2 H182 C18 C19 109.470 3.000
IS2 C18 C19 H193 109.470 3.000
IS2 C18 C19 H192 109.470 3.000
IS2 C18 C19 H191 109.470 3.000
IS2 H193 C19 H192 109.470 3.000
IS2 H193 C19 H191 109.470 3.000
IS2 H192 C19 H191 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
IS2 var_1 O17 P14 O15 H15 -59.991 20.000 1
IS2 var_2 O17 P14 O16 H16 -179.964 20.000 1
IS2 var_3 O17 P14 C12 N11 59.886 20.000 1
IS2 CONST_1 P14 C12 N11 C4 180.000 0.000 0
IS2 var_4 C12 N11 C4 C5 142.830 20.000 1
IS2 CONST_2 N11 C4 C3 C2 180.000 0.000 0
IS2 CONST_3 C4 C3 C2 C1 0.000 0.000 0
IS2 CONST_4 N11 C4 C5 C6 180.000 0.000 0
IS2 CONST_5 C4 C5 C6 C1 0.000 0.000 0
IS2 CONST_6 C5 C6 C1 C18 180.000 0.000 0
IS2 CONST_7 C6 C1 C2 C3 0.000 0.000 0
IS2 var_5 C6 C1 C18 C19 -90.340 20.000 2
IS2 var_6 C1 C18 C19 H191 -179.913 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
IS2 plan-1 C1 0.020
IS2 plan-1 C2 0.020
IS2 plan-1 C6 0.020
IS2 plan-1 C18 0.020
IS2 plan-1 C3 0.020
IS2 plan-1 C4 0.020
IS2 plan-1 C5 0.020
IS2 plan-1 H2 0.020
IS2 plan-1 H3 0.020
IS2 plan-1 N11 0.020
IS2 plan-1 H5 0.020
IS2 plan-1 H6 0.020
IS2 plan-1 H11 0.020
IS2 plan-2 N11 0.020
IS2 plan-2 C4 0.020
IS2 plan-2 C12 0.020
IS2 plan-2 H11 0.020
IS2 plan-3 C12 0.020
IS2 plan-3 N11 0.020
IS2 plan-3 O13 0.020
IS2 plan-3 P14 0.020
IS2 plan-3 H11 0.020
# ------------------------------------------------------
|
