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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
PT2 PT2 '"[ethane-1,2-diaminato(2-)-kappa~2~N' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PT2
#
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
PT2 HN18 H H 0.000 -2.176 -0.046 -2.579
PT2 N18 N NH1 0.000 -2.295 -0.095 -1.577
PT2 C17 C CH2 0.000 -3.534 -0.232 -0.694
PT2 H117 H H 0.000 -3.723 -1.306 -0.637
PT2 H217 H H 0.000 -4.337 0.248 -1.257
PT2 C16 C CH2 0.000 -3.478 0.355 0.722
PT2 H116 H H 0.000 -4.408 0.052 1.208
PT2 H216 H H 0.000 -3.472 1.440 0.596
PT2 N15 N NH1 0.000 -2.284 -0.068 1.588
PT2 HN15 H H 0.000 -2.186 -0.281 2.570
PT2 PT PT PT 0.000 -0.937 -0.043 -0.002
PT2 N10 N NR6 1.000 0.385 1.550 -0.017
PT2 C9 C CR16 0.000 0.385 2.829 -0.031
PT2 H9 H H 0.000 -0.561 3.357 -0.039
PT2 C8 C CR16 0.000 1.573 3.561 -0.036
PT2 H8 H H 0.000 1.559 4.644 -0.048
PT2 C14 C CR66 0.000 1.523 0.761 -0.009
PT2 C13 C CR66 0.000 2.748 1.472 -0.009
PT2 C7 C CR16 0.000 2.755 2.875 -0.025
PT2 H7 H H 0.000 3.695 3.413 -0.029
PT2 C6 C CR16 0.000 3.977 0.771 0.007
PT2 H6 H H 0.000 4.905 1.329 0.012
PT2 C11 C CR66 0.000 1.566 -0.703 0.003
PT2 N1 N NR6 1.000 0.475 -1.556 0.009
PT2 C12 C CR66 0.000 2.829 -1.343 0.010
PT2 C5 C CR16 0.000 4.016 -0.572 0.016
PT2 H5 H H 0.000 4.975 -1.075 0.028
PT2 C4 C CR16 0.000 2.917 -2.744 0.014
PT2 H4 H H 0.000 3.886 -3.227 0.015
PT2 C3 C CR16 0.000 1.776 -3.496 0.017
PT2 H3 H H 0.000 1.824 -4.578 0.019
PT2 C2 C CR16 0.000 0.548 -2.834 0.017
PT2 H2 H H 0.000 -0.366 -3.415 0.024
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
PT2 HN18 n/a N18 START
PT2 N18 HN18 PT .
PT2 C17 N18 C16 .
PT2 H117 C17 . .
PT2 H217 C17 . .
PT2 C16 C17 N15 .
PT2 H116 C16 . .
PT2 H216 C16 . .
PT2 N15 C16 HN15 .
PT2 HN15 N15 . .
PT2 PT N18 N10 .
PT2 N10 PT C14 .
PT2 C9 N10 C8 .
PT2 H9 C9 . .
PT2 C8 C9 H8 .
PT2 H8 C8 . .
PT2 C14 N10 C11 .
PT2 C13 C14 C6 .
PT2 C7 C13 H7 .
PT2 H7 C7 . .
PT2 C6 C13 H6 .
PT2 H6 C6 . .
PT2 C11 C14 C12 .
PT2 N1 C11 . .
PT2 C12 C11 C4 .
PT2 C5 C12 H5 .
PT2 H5 C5 . .
PT2 C4 C12 C3 .
PT2 H4 C4 . .
PT2 C3 C4 C2 .
PT2 H3 C3 . .
PT2 C2 C3 H2 .
PT2 H2 C2 . END
PT2 PT N1 . ADD
PT2 PT N15 . ADD
PT2 N1 C2 . ADD
PT2 C5 C6 . ADD
PT2 C7 C8 . 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
PT2 C2 C3 double 1.390 0.020
PT2 C3 C4 single 1.390 0.020
PT2 N1 C2 single 1.337 0.020
PT2 C4 C12 double 1.390 0.020
PT2 N15 C16 single 1.450 0.020
PT2 PT N15 single 2.025 0.020
PT2 N1 C11 double 1.337 0.020
PT2 PT N1 single 2.025 0.020
PT2 C16 C17 single 1.524 0.020
PT2 C12 C11 single 1.490 0.020
PT2 C5 C12 single 1.390 0.020
PT2 C11 C14 single 1.490 0.020
PT2 PT N18 single 2.025 0.020
PT2 N10 PT single 2.025 0.020
PT2 C5 C6 double 1.390 0.020
PT2 C17 N18 single 1.450 0.020
PT2 C14 N10 double 1.337 0.020
PT2 C13 C14 single 1.490 0.020
PT2 C9 N10 single 1.337 0.020
PT2 C6 C13 single 1.390 0.020
PT2 C7 C13 double 1.390 0.020
PT2 C8 C9 double 1.390 0.020
PT2 C7 C8 single 1.390 0.020
PT2 H2 C2 single 1.083 0.020
PT2 H3 C3 single 1.083 0.020
PT2 H4 C4 single 1.083 0.020
PT2 H5 C5 single 1.083 0.020
PT2 H6 C6 single 1.083 0.020
PT2 H7 C7 single 1.083 0.020
PT2 H8 C8 single 1.083 0.020
PT2 H9 C9 single 1.083 0.020
PT2 HN15 N15 single 1.010 0.020
PT2 H116 C16 single 1.092 0.020
PT2 H216 C16 single 1.092 0.020
PT2 H117 C17 single 1.092 0.020
PT2 H217 C17 single 1.092 0.020
PT2 N18 HN18 single 1.010 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
PT2 HN18 N18 C17 118.500 3.000
PT2 HN18 N18 PT 120.000 3.000
PT2 C17 N18 PT 120.000 3.000
PT2 N18 C17 H117 109.470 3.000
PT2 N18 C17 H217 109.470 3.000
PT2 N18 C17 C16 112.000 3.000
PT2 H117 C17 H217 107.900 3.000
PT2 H117 C17 C16 109.470 3.000
PT2 H217 C17 C16 109.470 3.000
PT2 C17 C16 H116 109.470 3.000
PT2 C17 C16 H216 109.470 3.000
PT2 C17 C16 N15 112.000 3.000
PT2 H116 C16 H216 107.900 3.000
PT2 H116 C16 N15 109.470 3.000
PT2 H216 C16 N15 109.470 3.000
PT2 C16 N15 HN15 118.500 3.000
PT2 C16 N15 PT 120.000 3.000
PT2 HN15 N15 PT 120.000 3.000
PT2 N18 PT N10 90.000 3.000
PT2 N18 PT N1 90.000 3.000
PT2 N18 PT N15 90.000 3.000
PT2 N1 PT N15 90.000 3.000
PT2 N10 PT N1 90.000 3.000
PT2 N10 PT N15 90.000 3.000
PT2 PT N10 C9 120.000 3.000
PT2 PT N10 C14 120.000 3.000
PT2 C9 N10 C14 120.000 3.000
PT2 N10 C9 H9 120.000 3.000
PT2 N10 C9 C8 120.000 3.000
PT2 H9 C9 C8 120.000 3.000
PT2 C9 C8 H8 120.000 3.000
PT2 C9 C8 C7 120.000 3.000
PT2 H8 C8 C7 120.000 3.000
PT2 N10 C14 C13 120.000 3.000
PT2 N10 C14 C11 120.000 3.000
PT2 C13 C14 C11 120.000 3.000
PT2 C14 C13 C7 120.000 3.000
PT2 C14 C13 C6 120.000 3.000
PT2 C7 C13 C6 120.000 3.000
PT2 C13 C7 H7 120.000 3.000
PT2 C13 C7 C8 120.000 3.000
PT2 H7 C7 C8 120.000 3.000
PT2 C13 C6 H6 120.000 3.000
PT2 C13 C6 C5 120.000 3.000
PT2 H6 C6 C5 120.000 3.000
PT2 C14 C11 N1 120.000 3.000
PT2 C14 C11 C12 120.000 3.000
PT2 N1 C11 C12 120.000 3.000
PT2 C11 N1 PT 120.000 3.000
PT2 C11 N1 C2 120.000 3.000
PT2 PT N1 C2 120.000 3.000
PT2 C11 C12 C5 120.000 3.000
PT2 C11 C12 C4 120.000 3.000
PT2 C5 C12 C4 120.000 3.000
PT2 C12 C5 H5 120.000 3.000
PT2 C12 C5 C6 120.000 3.000
PT2 H5 C5 C6 120.000 3.000
PT2 C12 C4 H4 120.000 3.000
PT2 C12 C4 C3 120.000 3.000
PT2 H4 C4 C3 120.000 3.000
PT2 C4 C3 H3 120.000 3.000
PT2 C4 C3 C2 120.000 3.000
PT2 H3 C3 C2 120.000 3.000
PT2 C3 C2 H2 120.000 3.000
PT2 C3 C2 N1 120.000 3.000
PT2 H2 C2 N1 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
PT2 var_1 HN18 N18 C17 C16 -87.038 20.000 3
PT2 var_2 N18 C17 C16 N15 -51.850 20.000 3
PT2 var_3 C17 C16 N15 PT 37.754 20.000 3
PT2 var_4 HN18 N18 PT N10 -12.862 20.000 1
PT2 var_5 N18 PT N1 C11 122.943 20.000 1
PT2 var_6 N18 PT N15 C16 -17.650 20.000 1
PT2 var_7 N18 PT N10 C14 -122.978 20.000 1
PT2 CONST_1 PT N10 C9 C8 180.000 0.000 0
PT2 CONST_2 N10 C9 C8 C7 0.000 0.000 0
PT2 CONST_3 PT N10 C14 C11 0.000 0.000 0
PT2 CONST_4 N10 C14 C13 C6 179.616 0.000 0
PT2 CONST_5 C14 C13 C7 C8 0.000 0.000 0
PT2 CONST_6 C13 C7 C8 C9 0.000 0.000 0
PT2 CONST_7 C14 C13 C6 C5 0.000 0.000 0
PT2 CONST_8 N10 C14 C11 C12 -179.998 0.000 0
PT2 CONST_9 C14 C11 N1 PT 0.000 0.000 0
PT2 CONST_10 C11 N1 C2 C3 0.000 0.000 0
PT2 CONST_11 C14 C11 C12 C4 -179.643 0.000 0
PT2 CONST_12 C11 C12 C5 C6 0.000 0.000 0
PT2 CONST_13 C12 C5 C6 C13 0.000 0.000 0
PT2 CONST_14 C11 C12 C4 C3 0.000 0.000 0
PT2 CONST_15 C12 C4 C3 C2 0.000 0.000 0
PT2 CONST_16 C4 C3 C2 N1 0.000 0.000 0
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
PT2 plan-1 N1 0.020
PT2 plan-1 PT 0.020
PT2 plan-1 C2 0.020
PT2 plan-1 C11 0.020
PT2 plan-1 C3 0.020
PT2 plan-1 C4 0.020
PT2 plan-1 H2 0.020
PT2 plan-1 H3 0.020
PT2 plan-1 C12 0.020
PT2 plan-1 H4 0.020
PT2 plan-1 C5 0.020
PT2 plan-1 C6 0.020
PT2 plan-1 H5 0.020
PT2 plan-1 C13 0.020
PT2 plan-1 H6 0.020
PT2 plan-1 C14 0.020
PT2 plan-1 C7 0.020
PT2 plan-1 N10 0.020
PT2 plan-1 C8 0.020
PT2 plan-1 C9 0.020
PT2 plan-1 H7 0.020
PT2 plan-1 H8 0.020
PT2 plan-1 H9 0.020
PT2 plan-2 N15 0.020
PT2 plan-2 PT 0.020
PT2 plan-2 C16 0.020
PT2 plan-2 HN15 0.020
PT2 plan-3 N18 0.020
PT2 plan-3 PT 0.020
PT2 plan-3 C17 0.020
PT2 plan-3 HN18 0.020
# ------------------------------------------------------
|
