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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
PH3 PH3 'N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PH3
#
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
PH3 CL CL CL 0.000 0.000 0.000 0.000
PH3 C4 C CR6 0.000 -1.580 -0.065 0.715
PH3 C3 C CR16 0.000 -1.799 0.498 1.958
PH3 H3 H H 0.000 -0.984 0.980 2.485
PH3 C2 C CR16 0.000 -3.055 0.448 2.530
PH3 H2 H H 0.000 -3.225 0.889 3.504
PH3 C5 C CR16 0.000 -2.618 -0.682 0.040
PH3 H5 H H 0.000 -2.445 -1.120 -0.935
PH3 C6 C CR16 0.000 -3.876 -0.740 0.609
PH3 H6 H H 0.000 -4.687 -1.231 0.085
PH3 C1 C CR6 0.000 -4.098 -0.169 1.854
PH3 NE N NH1 0.000 -5.373 -0.222 2.431
PH3 HNE H H 0.000 -5.473 -0.411 3.418
PH3 CZ C C 0.000 -6.489 -0.017 1.653
PH3 NH2 N N 0.000 -7.678 -0.177 2.164
PH3 HN2 H H 0.000 -7.788 -0.438 3.083
PH3 NH1 N NH1 0.000 -6.351 0.355 0.339
PH3 HN1 H H 0.000 -5.430 0.478 -0.057
PH3 OH O OH1 0.000 -7.500 0.567 -0.462
PH3 HO H H 0.000 -7.409 0.831 -1.392
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
PH3 CL n/a C4 START
PH3 C4 CL C5 .
PH3 C3 C4 C2 .
PH3 H3 C3 . .
PH3 C2 C3 H2 .
PH3 H2 C2 . .
PH3 C5 C4 C6 .
PH3 H5 C5 . .
PH3 C6 C5 C1 .
PH3 H6 C6 . .
PH3 C1 C6 NE .
PH3 NE C1 CZ .
PH3 HNE NE . .
PH3 CZ NE NH1 .
PH3 NH2 CZ HN2 .
PH3 HN2 NH2 . .
PH3 NH1 CZ OH .
PH3 HN1 NH1 . .
PH3 OH NH1 HO .
PH3 HO OH . END
PH3 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
PH3 C4 CL single 1.795 0.020
PH3 C1 C2 double 1.390 0.020
PH3 C1 C6 single 1.390 0.020
PH3 NE C1 single 1.350 0.020
PH3 C2 C3 single 1.390 0.020
PH3 H2 C2 single 1.083 0.020
PH3 C3 C4 double 1.390 0.020
PH3 H3 C3 single 1.083 0.020
PH3 C5 C4 single 1.390 0.020
PH3 C6 C5 double 1.390 0.020
PH3 H5 C5 single 1.083 0.020
PH3 H6 C6 single 1.083 0.020
PH3 CZ NE single 1.330 0.020
PH3 HNE NE single 1.010 0.020
PH3 NH1 CZ single 1.330 0.020
PH3 NH2 CZ double 1.260 0.020
PH3 OH NH1 single 1.392 0.020
PH3 HN1 NH1 single 1.010 0.020
PH3 HN2 NH2 single 0.954 0.020
PH3 HO OH 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
PH3 CL C4 C3 120.000 3.000
PH3 CL C4 C5 120.000 3.000
PH3 C3 C4 C5 120.000 3.000
PH3 C4 C3 H3 120.000 3.000
PH3 C4 C3 C2 120.000 3.000
PH3 H3 C3 C2 120.000 3.000
PH3 C3 C2 H2 120.000 3.000
PH3 C3 C2 C1 120.000 3.000
PH3 H2 C2 C1 120.000 3.000
PH3 C4 C5 H5 120.000 3.000
PH3 C4 C5 C6 120.000 3.000
PH3 H5 C5 C6 120.000 3.000
PH3 C5 C6 H6 120.000 3.000
PH3 C5 C6 C1 120.000 3.000
PH3 H6 C6 C1 120.000 3.000
PH3 C6 C1 NE 120.000 3.000
PH3 C6 C1 C2 120.000 3.000
PH3 NE C1 C2 120.000 3.000
PH3 C1 NE HNE 120.000 3.000
PH3 C1 NE CZ 120.000 3.000
PH3 HNE NE CZ 120.000 3.000
PH3 NE CZ NH2 120.000 3.000
PH3 NE CZ NH1 120.000 3.000
PH3 NH2 CZ NH1 120.000 3.000
PH3 CZ NH2 HN2 120.000 3.000
PH3 CZ NH1 HN1 120.000 3.000
PH3 CZ NH1 OH 120.000 3.000
PH3 HN1 NH1 OH 120.200 3.000
PH3 NH1 OH HO 120.000 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
PH3 CONST_1 CL C4 C3 C2 180.000 0.000 0
PH3 CONST_2 C4 C3 C2 C1 0.000 0.000 0
PH3 CONST_3 CL C4 C5 C6 180.000 0.000 0
PH3 CONST_4 C4 C5 C6 C1 0.000 0.000 0
PH3 CONST_5 C5 C6 C1 NE 180.000 0.000 0
PH3 CONST_6 C6 C1 C2 C3 0.000 0.000 0
PH3 var_1 C6 C1 NE CZ -41.030 20.000 1
PH3 CONST_7 C1 NE CZ NH1 0.000 0.000 0
PH3 CONST_8 NE CZ NH2 HN2 0.000 0.000 0
PH3 CONST_9 NE CZ NH1 OH 180.000 0.000 0
PH3 var_2 CZ NH1 OH HO 179.964 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
PH3 plan-1 C1 0.020
PH3 plan-1 C2 0.020
PH3 plan-1 C6 0.020
PH3 plan-1 NE 0.020
PH3 plan-1 C3 0.020
PH3 plan-1 C4 0.020
PH3 plan-1 C5 0.020
PH3 plan-1 H2 0.020
PH3 plan-1 H3 0.020
PH3 plan-1 CL 0.020
PH3 plan-1 H5 0.020
PH3 plan-1 H6 0.020
PH3 plan-1 HNE 0.020
PH3 plan-2 NE 0.020
PH3 plan-2 C1 0.020
PH3 plan-2 CZ 0.020
PH3 plan-2 HNE 0.020
PH3 plan-3 CZ 0.020
PH3 plan-3 NE 0.020
PH3 plan-3 NH1 0.020
PH3 plan-3 NH2 0.020
PH3 plan-3 HN2 0.020
PH3 plan-3 HNE 0.020
PH3 plan-3 HN1 0.020
PH3 plan-4 NH1 0.020
PH3 plan-4 CZ 0.020
PH3 plan-4 OH 0.020
PH3 plan-4 HN1 0.020
# ------------------------------------------------------
|
