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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
A3D A3D '3-ACETYLPYRIDINE ADENINE DINUCLEOTID' non-polymer 71 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A3D
#
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
A3D O7N O O 0.000 0.000 0.000 0.000
A3D C7N C C 0.000 0.000 0.000 0.000
A3D C8N C CH3 0.000 0.000 0.000 0.000
A3D H83N H H 0.000 0.000 0.000 0.000
A3D H82N H H 0.000 0.000 0.000 0.000
A3D H81N H H 0.000 0.000 0.000 0.000
A3D C3N C CR6 0.000 0.000 0.000 0.000
A3D C2N C CR16 0.000 0.000 0.000 0.000
A3D H2N H H 0.000 0.000 0.000 0.000
A3D C4N C CR16 0.000 0.000 0.000 0.000
A3D H4N H H 0.000 0.000 0.000 0.000
A3D C5N C CR16 0.000 0.000 0.000 0.000
A3D H5N H H 0.000 0.000 0.000 0.000
A3D C6N C CR16 0.000 0.000 0.000 0.000
A3D H6N H H 0.000 0.000 0.000 0.000
A3D N1N N NR6 1.000 0.000 0.000 0.000
A3D C1D C CH1 0.000 0.000 0.000 0.000
A3D H1D H H 0.000 0.000 0.000 0.000
A3D O4D O O2 0.000 0.000 0.000 0.000
A3D C2D C CH1 0.000 0.000 0.000 0.000
A3D H2D H H 0.000 0.000 0.000 0.000
A3D O2D O OH1 0.000 0.000 0.000 0.000
A3D HO2N H H 0.000 0.000 0.000 0.000
A3D C3D C CH1 0.000 0.000 0.000 0.000
A3D H3D H H 0.000 0.000 0.000 0.000
A3D O3D O OH1 0.000 0.000 0.000 0.000
A3D HO3N H H 0.000 0.000 0.000 0.000
A3D C4D C CH1 0.000 0.000 0.000 0.000
A3D H4D H H 0.000 0.000 0.000 0.000
A3D C5D C CH2 0.000 0.000 0.000 0.000
A3D H51N H H 0.000 0.000 0.000 0.000
A3D H52N H H 0.000 0.000 0.000 0.000
A3D O5D O O2 0.000 0.000 0.000 0.000
A3D PN P P 0.000 0.000 0.000 0.000
A3D O1N O OP -0.500 0.000 0.000 0.000
A3D O2N O OP -0.500 0.000 0.000 0.000
A3D O3 O O2 0.000 0.000 0.000 0.000
A3D PA P P 0.000 0.000 0.000 0.000
A3D O1A O OP -0.500 0.000 0.000 0.000
A3D O2A O OP -0.500 0.000 0.000 0.000
A3D O5B O O2 0.000 0.000 0.000 0.000
A3D C5B C CH2 0.000 0.000 0.000 0.000
A3D H51A H H 0.000 0.000 0.000 0.000
A3D H52A H H 0.000 0.000 0.000 0.000
A3D C4B C CH1 0.000 0.000 0.000 0.000
A3D H4B H H 0.000 0.000 0.000 0.000
A3D C3B C CH1 0.000 0.000 0.000 0.000
A3D H3B H H 0.000 0.000 0.000 0.000
A3D O3B O OH1 0.000 0.000 0.000 0.000
A3D HO3A H H 0.000 0.000 0.000 0.000
A3D C2B C CH1 0.000 0.000 0.000 0.000
A3D H2B H H 0.000 0.000 0.000 0.000
A3D O2B O OH1 0.000 0.000 0.000 0.000
A3D HO2A H H 0.000 0.000 0.000 0.000
A3D C1B C CH1 0.000 0.000 0.000 0.000
A3D H1B H H 0.000 0.000 0.000 0.000
A3D O4B O O2 0.000 0.000 0.000 0.000
A3D N9A N NR5 0.000 0.000 0.000 0.000
A3D C4A C CR56 0.000 0.000 0.000 0.000
A3D C5A C CR56 0.000 0.000 0.000 0.000
A3D N7A N NRD5 0.000 0.000 0.000 0.000
A3D C8A C CR15 0.000 0.000 0.000 0.000
A3D H8A H H 0.000 0.000 0.000 0.000
A3D N3A N NRD6 0.000 0.000 0.000 0.000
A3D C2A C CR16 0.000 0.000 0.000 0.000
A3D H2A H H 0.000 0.000 0.000 0.000
A3D N1A N NRD6 0.000 0.000 0.000 0.000
A3D C6A C CR6 0.000 0.000 0.000 0.000
A3D N6A N NH2 0.000 0.000 0.000 0.000
A3D H62A H H 0.000 0.000 0.000 0.000
A3D H61A H H 0.000 0.000 0.000 0.000
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
A3D O7N n/a C7N START
A3D C7N O7N C3N .
A3D C8N C7N H81N .
A3D H83N C8N . .
A3D H82N C8N . .
A3D H81N C8N . .
A3D C3N C7N C4N .
A3D C2N C3N H2N .
A3D H2N C2N . .
A3D C4N C3N C5N .
A3D H4N C4N . .
A3D C5N C4N C6N .
A3D H5N C5N . .
A3D C6N C5N N1N .
A3D H6N C6N . .
A3D N1N C6N C1D .
A3D C1D N1N C2D .
A3D H1D C1D . .
A3D O4D C1D . .
A3D C2D C1D C3D .
A3D H2D C2D . .
A3D O2D C2D HO2N .
A3D HO2N O2D . .
A3D C3D C2D C4D .
A3D H3D C3D . .
A3D O3D C3D HO3N .
A3D HO3N O3D . .
A3D C4D C3D C5D .
A3D H4D C4D . .
A3D C5D C4D O5D .
A3D H51N C5D . .
A3D H52N C5D . .
A3D O5D C5D PN .
A3D PN O5D O3 .
A3D O1N PN . .
A3D O2N PN . .
A3D O3 PN PA .
A3D PA O3 O5B .
A3D O1A PA . .
A3D O2A PA . .
A3D O5B PA C5B .
A3D C5B O5B C4B .
A3D H51A C5B . .
A3D H52A C5B . .
A3D C4B C5B C3B .
A3D H4B C4B . .
A3D C3B C4B C2B .
A3D H3B C3B . .
A3D O3B C3B HO3A .
A3D HO3A O3B . .
A3D C2B C3B C1B .
A3D H2B C2B . .
A3D O2B C2B HO2A .
A3D HO2A O2B . .
A3D C1B C2B N9A .
A3D H1B C1B . .
A3D O4B C1B . .
A3D N9A C1B C4A .
A3D C4A N9A N3A .
A3D C5A C4A N7A .
A3D N7A C5A C8A .
A3D C8A N7A H8A .
A3D H8A C8A . .
A3D N3A C4A C2A .
A3D C2A N3A N1A .
A3D H2A C2A . .
A3D N1A C2A C6A .
A3D C6A N1A N6A .
A3D N6A C6A H61A .
A3D H62A N6A . .
A3D H61A N6A . END
A3D C4B O4B . ADD
A3D N9A C8A . ADD
A3D C5A C6A . ADD
A3D C4D O4D . ADD
A3D N1N C2N . 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
A3D O1A PA deloc 1.510 0.020
A3D O2A PA deloc 1.510 0.020
A3D O5B PA single 1.610 0.020
A3D PA O3 single 1.610 0.020
A3D C5B O5B single 1.426 0.020
A3D C4B C5B single 1.524 0.020
A3D H51A C5B single 1.092 0.020
A3D H52A C5B single 1.092 0.020
A3D C4B O4B single 1.426 0.020
A3D C3B C4B single 1.524 0.020
A3D H4B C4B single 1.099 0.020
A3D O4B C1B single 1.426 0.020
A3D O3B C3B single 1.432 0.020
A3D C2B C3B single 1.524 0.020
A3D H3B C3B single 1.099 0.020
A3D HO3A O3B single 0.967 0.020
A3D O2B C2B single 1.432 0.020
A3D C1B C2B single 1.524 0.020
A3D H2B C2B single 1.099 0.020
A3D HO2A O2B single 0.967 0.020
A3D N9A C1B single 1.485 0.020
A3D H1B C1B single 1.099 0.020
A3D N9A C8A single 1.337 0.020
A3D C4A N9A single 1.337 0.020
A3D C8A N7A double 1.350 0.020
A3D H8A C8A single 1.083 0.020
A3D N7A C5A single 1.350 0.020
A3D C5A C6A double 1.490 0.020
A3D C5A C4A single 1.490 0.020
A3D N6A C6A single 1.355 0.020
A3D C6A N1A single 1.350 0.020
A3D H61A N6A single 1.010 0.020
A3D H62A N6A single 1.010 0.020
A3D N1A C2A double 1.337 0.020
A3D C2A N3A single 1.337 0.020
A3D H2A C2A single 1.083 0.020
A3D N3A C4A double 1.355 0.020
A3D O3 PN single 1.610 0.020
A3D O1N PN deloc 1.510 0.020
A3D O2N PN deloc 1.510 0.020
A3D PN O5D single 1.610 0.020
A3D O5D C5D single 1.426 0.020
A3D C5D C4D single 1.524 0.020
A3D H51N C5D single 1.092 0.020
A3D H52N C5D single 1.092 0.020
A3D C4D O4D single 1.426 0.020
A3D C4D C3D single 1.524 0.020
A3D H4D C4D single 1.099 0.020
A3D O4D C1D single 1.426 0.020
A3D O3D C3D single 1.432 0.020
A3D C3D C2D single 1.524 0.020
A3D H3D C3D single 1.099 0.020
A3D HO3N O3D single 0.967 0.020
A3D O2D C2D single 1.432 0.020
A3D C2D C1D single 1.524 0.020
A3D H2D C2D single 1.099 0.020
A3D HO2N O2D single 0.967 0.020
A3D C1D N1N single 1.465 0.020
A3D H1D C1D single 1.099 0.020
A3D N1N C2N double 1.337 0.020
A3D N1N C6N single 1.337 0.020
A3D C2N C3N single 1.390 0.020
A3D H2N C2N single 1.083 0.020
A3D C3N C7N single 1.500 0.020
A3D C4N C3N double 1.390 0.020
A3D C7N O7N double 1.220 0.020
A3D C8N C7N single 1.500 0.020
A3D H81N C8N single 1.059 0.020
A3D H82N C8N single 1.059 0.020
A3D H83N C8N single 1.059 0.020
A3D C5N C4N single 1.390 0.020
A3D H4N C4N single 1.083 0.020
A3D C6N C5N double 1.390 0.020
A3D H5N C5N single 1.083 0.020
A3D H6N C6N single 1.083 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
A3D O7N C7N C8N 123.000 3.000
A3D O7N C7N C3N 120.500 3.000
A3D C8N C7N C3N 120.000 3.000
A3D C7N C8N H83N 109.470 3.000
A3D C7N C8N H82N 109.470 3.000
A3D C7N C8N H81N 109.470 3.000
A3D H83N C8N H82N 109.470 3.000
A3D H83N C8N H81N 109.470 3.000
A3D H82N C8N H81N 109.470 3.000
A3D C7N C3N C2N 120.000 3.000
A3D C7N C3N C4N 120.000 3.000
A3D C2N C3N C4N 120.000 3.000
A3D C3N C2N H2N 120.000 3.000
A3D C3N C2N N1N 120.000 3.000
A3D H2N C2N N1N 120.000 3.000
A3D C3N C4N H4N 120.000 3.000
A3D C3N C4N C5N 120.000 3.000
A3D H4N C4N C5N 120.000 3.000
A3D C4N C5N H5N 120.000 3.000
A3D C4N C5N C6N 120.000 3.000
A3D H5N C5N C6N 120.000 3.000
A3D C5N C6N H6N 120.000 3.000
A3D C5N C6N N1N 120.000 3.000
A3D H6N C6N N1N 120.000 3.000
A3D C6N N1N C1D 120.000 3.000
A3D C6N N1N C2N 120.000 3.000
A3D C1D N1N C2N 120.000 3.000
A3D N1N C1D H1D 109.470 3.000
A3D N1N C1D O4D 109.470 3.000
A3D N1N C1D C2D 109.470 3.000
A3D H1D C1D O4D 109.470 3.000
A3D H1D C1D C2D 108.340 3.000
A3D O4D C1D C2D 109.470 3.000
A3D C1D O4D C4D 111.800 3.000
A3D C1D C2D H2D 108.340 3.000
A3D C1D C2D O2D 109.470 3.000
A3D C1D C2D C3D 111.000 3.000
A3D H2D C2D O2D 109.470 3.000
A3D H2D C2D C3D 108.340 3.000
A3D O2D C2D C3D 109.470 3.000
A3D C2D O2D HO2N 109.470 3.000
A3D C2D C3D H3D 108.340 3.000
A3D C2D C3D O3D 109.470 3.000
A3D C2D C3D C4D 111.000 3.000
A3D H3D C3D O3D 109.470 3.000
A3D H3D C3D C4D 108.340 3.000
A3D O3D C3D C4D 109.470 3.000
A3D C3D O3D HO3N 109.470 3.000
A3D C3D C4D H4D 108.340 3.000
A3D C3D C4D C5D 111.000 3.000
A3D C3D C4D O4D 109.470 3.000
A3D H4D C4D C5D 108.340 3.000
A3D H4D C4D O4D 109.470 3.000
A3D C5D C4D O4D 109.470 3.000
A3D C4D C5D H51N 109.470 3.000
A3D C4D C5D H52N 109.470 3.000
A3D C4D C5D O5D 109.470 3.000
A3D H51N C5D H52N 107.900 3.000
A3D H51N C5D O5D 109.470 3.000
A3D H52N C5D O5D 109.470 3.000
A3D C5D O5D PN 120.500 3.000
A3D O5D PN O1N 108.200 3.000
A3D O5D PN O2N 108.200 3.000
A3D O5D PN O3 102.600 3.000
A3D O1N PN O2N 119.900 3.000
A3D O1N PN O3 108.200 3.000
A3D O2N PN O3 108.200 3.000
A3D PN O3 PA 120.500 3.000
A3D O3 PA O1A 108.200 3.000
A3D O3 PA O2A 108.200 3.000
A3D O3 PA O5B 102.600 3.000
A3D O1A PA O2A 119.900 3.000
A3D O1A PA O5B 108.200 3.000
A3D O2A PA O5B 108.200 3.000
A3D PA O5B C5B 120.500 3.000
A3D O5B C5B H51A 109.470 3.000
A3D O5B C5B H52A 109.470 3.000
A3D O5B C5B C4B 109.470 3.000
A3D H51A C5B H52A 107.900 3.000
A3D H51A C5B C4B 109.470 3.000
A3D H52A C5B C4B 109.470 3.000
A3D C5B C4B H4B 108.340 3.000
A3D C5B C4B C3B 111.000 3.000
A3D C5B C4B O4B 109.470 3.000
A3D H4B C4B C3B 108.340 3.000
A3D H4B C4B O4B 109.470 3.000
A3D C3B C4B O4B 109.470 3.000
A3D C4B C3B H3B 108.340 3.000
A3D C4B C3B O3B 109.470 3.000
A3D C4B C3B C2B 111.000 3.000
A3D H3B C3B O3B 109.470 3.000
A3D H3B C3B C2B 108.340 3.000
A3D O3B C3B C2B 109.470 3.000
A3D C3B O3B HO3A 109.470 3.000
A3D C3B C2B H2B 108.340 3.000
A3D C3B C2B O2B 109.470 3.000
A3D C3B C2B C1B 111.000 3.000
A3D H2B C2B O2B 109.470 3.000
A3D H2B C2B C1B 108.340 3.000
A3D O2B C2B C1B 109.470 3.000
A3D C2B O2B HO2A 109.470 3.000
A3D C2B C1B H1B 108.340 3.000
A3D C2B C1B O4B 109.470 3.000
A3D C2B C1B N9A 109.470 3.000
A3D H1B C1B O4B 109.470 3.000
A3D H1B C1B N9A 109.470 3.000
A3D O4B C1B N9A 109.470 3.000
A3D C1B O4B C4B 111.800 3.000
A3D C1B N9A C4A 126.000 3.000
A3D C1B N9A C8A 126.000 3.000
A3D C4A N9A C8A 108.000 3.000
A3D N9A C4A C5A 108.000 3.000
A3D N9A C4A N3A 132.000 3.000
A3D C5A C4A N3A 120.000 3.000
A3D C4A C5A N7A 108.000 3.000
A3D C4A C5A C6A 120.000 3.000
A3D N7A C5A C6A 132.000 3.000
A3D C5A N7A C8A 108.000 3.000
A3D N7A C8A H8A 126.000 3.000
A3D N7A C8A N9A 108.000 3.000
A3D H8A C8A N9A 126.000 3.000
A3D C4A N3A C2A 120.000 3.000
A3D N3A C2A H2A 120.000 3.000
A3D N3A C2A N1A 120.000 3.000
A3D H2A C2A N1A 120.000 3.000
A3D C2A N1A C6A 120.000 3.000
A3D N1A C6A N6A 120.000 3.000
A3D N1A C6A C5A 120.000 3.000
A3D N6A C6A C5A 120.000 3.000
A3D C6A N6A H62A 120.000 3.000
A3D C6A N6A H61A 120.000 3.000
A3D H62A N6A H61A 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
A3D var_1 O7N C7N C8N H81N 0.000 20.000 1
A3D var_2 O7N C7N C3N C4N 0.000 20.000 1
A3D CONST_1 C7N C3N C2N N1N 0.000 0.000 0
A3D CONST_2 C7N C3N C4N C5N 0.000 0.000 0
A3D CONST_3 C3N C4N C5N C6N 0.000 0.000 0
A3D CONST_4 C4N C5N C6N N1N 0.000 0.000 0
A3D CONST_5 C5N C6N N1N C1D 0.000 0.000 0
A3D CONST_6 C6N N1N C2N C3N 0.000 0.000 0
A3D var_3 C6N N1N C1D C2D 0.000 20.000 1
A3D var_4 N1N C1D O4D C4D 0.000 20.000 1
A3D var_5 N1N C1D C2D C3D 0.000 20.000 3
A3D var_6 C1D C2D O2D HO2N 0.000 20.000 1
A3D var_7 C1D C2D C3D C4D 0.000 20.000 3
A3D var_8 C2D C3D O3D HO3N 0.000 20.000 1
A3D var_9 C2D C3D C4D C5D 0.000 20.000 3
A3D var_10 C3D C4D O4D C1D 0.000 20.000 1
A3D var_11 C3D C4D C5D O5D 0.000 20.000 3
A3D var_12 C4D C5D O5D PN 0.000 20.000 1
A3D var_13 C5D O5D PN O3 0.000 20.000 1
A3D var_14 O5D PN O3 PA 0.000 20.000 1
A3D var_15 PN O3 PA O5B 0.000 20.000 1
A3D var_16 O3 PA O5B C5B 0.000 20.000 1
A3D var_17 PA O5B C5B C4B 0.000 20.000 1
A3D var_18 O5B C5B C4B C3B 0.000 20.000 3
A3D var_19 C5B C4B O4B C1B 0.000 20.000 1
A3D var_20 C5B C4B C3B C2B 0.000 20.000 3
A3D var_21 C4B C3B O3B HO3A 0.000 20.000 1
A3D var_22 C4B C3B C2B C1B 0.000 20.000 3
A3D var_23 C3B C2B O2B HO2A 0.000 20.000 1
A3D var_24 C3B C2B C1B N9A 0.000 20.000 3
A3D var_25 C2B C1B O4B C4B 0.000 20.000 1
A3D var_26 C2B C1B N9A C4A 0.000 20.000 1
A3D CONST_7 C1B N9A C8A N7A 0.000 0.000 0
A3D CONST_8 C1B N9A C4A N3A 0.000 0.000 0
A3D CONST_9 N9A C4A C5A N7A 0.000 0.000 0
A3D CONST_10 C4A C5A C6A N1A 0.000 0.000 0
A3D CONST_11 C4A C5A N7A C8A 0.000 0.000 0
A3D CONST_12 C5A N7A C8A N9A 0.000 0.000 0
A3D CONST_13 N9A C4A N3A C2A 0.000 0.000 0
A3D CONST_14 C4A N3A C2A N1A 0.000 0.000 0
A3D CONST_15 N3A C2A N1A C6A 0.000 0.000 0
A3D CONST_16 C2A N1A C6A N6A 0.000 0.000 0
A3D CONST_17 N1A C6A N6A H61A 0.000 0.000 0
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
A3D chir_01 C4B C5B O4B C3B positiv
A3D chir_02 C3B C4B O3B C2B positiv
A3D chir_03 C2B C3B O2B C1B positiv
A3D chir_04 C1B O4B C2B N9A positiv
A3D chir_05 C4D C5D O4D C3D positiv
A3D chir_06 C3D C4D O3D C2D positiv
A3D chir_07 C2D C3D O2D C1D positiv
A3D chir_08 C1D O4D C2D N1N positiv
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
A3D plan-1 N9A 0.020
A3D plan-1 C1B 0.020
A3D plan-1 C8A 0.020
A3D plan-1 C4A 0.020
A3D plan-1 N7A 0.020
A3D plan-1 H8A 0.020
A3D plan-1 C5A 0.020
A3D plan-1 C6A 0.020
A3D plan-1 N1A 0.020
A3D plan-1 C2A 0.020
A3D plan-1 N3A 0.020
A3D plan-1 N6A 0.020
A3D plan-1 H2A 0.020
A3D plan-1 H62A 0.020
A3D plan-1 H61A 0.020
A3D plan-2 N6A 0.020
A3D plan-2 C6A 0.020
A3D plan-2 H61A 0.020
A3D plan-2 H62A 0.020
A3D plan-3 N1N 0.020
A3D plan-3 C1D 0.020
A3D plan-3 C2N 0.020
A3D plan-3 C6N 0.020
A3D plan-3 C3N 0.020
A3D plan-3 C4N 0.020
A3D plan-3 C5N 0.020
A3D plan-3 H2N 0.020
A3D plan-3 C7N 0.020
A3D plan-3 H4N 0.020
A3D plan-3 H5N 0.020
A3D plan-3 H6N 0.020
A3D plan-4 C7N 0.020
A3D plan-4 C3N 0.020
A3D plan-4 O7N 0.020
A3D plan-4 C8N 0.020
# ------------------------------------------------------
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