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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
CPT CPT 'Cisplatin ' non-polymer 11 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPT
#
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
CPT CL1 CL CL 0.000 0.043 0.014 -0.006
CPT PT1 PT PT 0.000 -2.313 0.594 0.011
CPT CL2 CL CL 0.000 -3.620 -1.449 0.016
CPT N2 N NT3 1.000 -2.732 1.670 1.685
CPT H23 H H 0.000 -2.165 2.534 1.691
CPT H22 H H 0.000 -3.735 1.918 1.693
CPT H21 H H 0.000 -2.510 1.107 2.522
CPT N1 N NT3 1.000 -2.749 1.663 -1.663
CPT H13 H H 0.000 -3.752 1.913 -1.661
CPT H12 H H 0.000 -2.180 2.525 -1.681
CPT H11 H H 0.000 -2.538 1.095 -2.500
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
CPT CL1 n/a PT1 START
CPT PT1 CL1 N1 .
CPT CL2 PT1 . .
CPT N2 PT1 H21 .
CPT H23 N2 . .
CPT H22 N2 . .
CPT H21 N2 . .
CPT N1 PT1 H11 .
CPT H13 N1 . .
CPT H12 N1 . .
CPT H11 N1 . 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
CPT N1 PT1 single 2.035 0.020
CPT N2 PT1 single 2.035 0.020
CPT H11 N1 single 1.033 0.020
CPT H12 N1 single 1.033 0.020
CPT H21 N2 single 1.033 0.020
CPT H22 N2 single 1.033 0.020
CPT CL2 PT1 single 2.300 0.020
CPT PT1 CL1 single 2.300 0.020
CPT H13 N1 single 1.033 0.020
CPT H23 N2 single 1.033 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
CPT CL1 PT1 CL2 90.000 3.000
CPT CL1 PT1 N2 180.000 3.000
CPT CL1 PT1 N1 90.000 3.000
CPT CL2 PT1 N2 90.000 3.000
CPT CL2 PT1 N1 180.000 3.000
CPT N2 PT1 N1 90.000 3.000
CPT PT1 N2 H23 109.500 3.000
CPT PT1 N2 H22 109.500 3.000
CPT PT1 N2 H21 109.500 3.000
CPT H23 N2 H22 109.470 3.000
CPT H23 N2 H21 109.470 3.000
CPT H22 N2 H21 109.470 3.000
CPT PT1 N1 H13 109.500 3.000
CPT PT1 N1 H12 109.500 3.000
CPT PT1 N1 H11 109.500 3.000
CPT H13 N1 H12 109.470 3.000
CPT H13 N1 H11 109.470 3.000
CPT H12 N1 H11 109.470 3.000
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
CPT plan PT1 0.020
CPT plan CL1 0.020
CPT plan CL2 0.020
CPT plan N1 0.020
CPT plan N2 0.020
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
CPT var_1 CL1 PT1 N2 H21 -59.990 20.000 3
CPT var_2 CL1 PT1 N1 H11 60.009 20.000 3
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
CPT chir_01 PT1 CL1 CL2 N2 both
# ------------------------------------------------------
|
