E96

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OA	C1A	sing	1.36Å	1.36Å
OA	HOA	sing	0.97Å	0.95Å
C1A	C2A	doub	1.39Å	1.40Å	Aromatic
C1A	C4A	sing	1.39Å	1.40Å	Aromatic
C2A	C3A	sing	1.38Å	1.40Å	Aromatic
C2A	H2A	sing	1.08Å	1.10Å
C3A	C6A	doub	1.40Å	1.41Å	Aromatic
C3A	H3A	sing	1.08Å	1.10Å
C4A	C5A	doub	1.38Å	1.40Å	Aromatic
C4A	H4A	sing	1.08Å	1.10Å
C5A	C6A	sing	1.40Å	1.41Å	Aromatic
C5A	H5A	sing	1.08Å	1.10Å
C6A	C1B	sing	1.48Å	1.44Å	Aromatic
C1B	N2B	sing	1.37Å	1.36Å	Aromatic
C1B	N3B	doub	1.31Å	1.35Å	Aromatic
N2B	C5B	sing	1.38Å	1.38Å	Aromatic
N2B	H2B	sing	0.97Å	1.02Å
N3B	C4B	sing	1.36Å	1.38Å	Aromatic
C4B	C5B	doub	1.41Å	1.36Å	Aromatic
C4B	C7B	sing	1.40Å	1.40Å	Aromatic
C5B	C6B	sing	1.38Å	1.40Å	Aromatic
C6B	C9B	doub	1.39Å	1.42Å	Aromatic
C6B	H6B	sing	1.08Å	1.10Å
C7B	C8B	doub	1.36Å	1.40Å	Aromatic
C7B	H7B	sing	1.08Å	1.10Å
C8B	C9B	sing	1.40Å	1.42Å	Aromatic
C8B	H8B	sing	1.08Å	1.10Å
C9B	C9C	sing	1.48Å	1.51Å	Aromatic
C9C	C8C	sing	1.40Å	1.42Å	Aromatic
C9C	C6C	doub	1.39Å	1.42Å	Aromatic
C8C	C7C	doub	1.36Å	1.40Å	Aromatic
C8C	H8C	sing	1.08Å	1.10Å
C7C	C4C	sing	1.40Å	1.40Å	Aromatic
C7C	H7C	sing	1.08Å	1.10Å
C6C	C5C	sing	1.39Å	1.40Å	Aromatic
C6C	H6C	sing	1.08Å	1.10Å
C5C	C4C	doub	1.41Å	1.36Å	Aromatic
C5C	N2C	sing	1.38Å	1.38Å	Aromatic
C4C	N3C	sing	1.35Å	1.38Å	Aromatic
N3C	C1C	doub	1.31Å	1.34Å	Aromatic
N2C	C1C	sing	1.37Å	1.36Å	Aromatic
N2C	H2C	sing	0.97Å	1.02Å
C1C	C6D	sing	1.48Å	1.44Å	Aromatic
C6D	C5D	doub	1.39Å	1.41Å	Aromatic
C6D	C3D	sing	1.40Å	1.41Å	Aromatic
C5D	C4D	sing	1.38Å	1.40Å	Aromatic
C5D	H5D	sing	1.08Å	1.10Å
C4D	C1D	doub	1.39Å	1.40Å	Aromatic
C4D	H4D	sing	1.08Å	1.10Å
C3D	C2D	doub	1.38Å	1.40Å	Aromatic
C3D	H3D	sing	1.08Å	1.10Å
C2D	C1D	sing	1.39Å	1.40Å	Aromatic
C2D	H2D	sing	1.08Å	1.10Å
C1D	OD	sing	1.36Å	1.36Å
OD	HOD	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1A	OA	HOA	121.1°	106.7°
OA	C1A	C2A	121.2°	119.9°
OA	C1A	C4A	120.2°	119.9°
C2A	C1A	C4A	118.6°	120.2°
C1A	C2A	C3A	119.7°	120.1°
C1A	C2A	H2A	120.2°	119.9°
C1A	C4A	C5A	121.3°	120.1°
C1A	C4A	H4A	119.4°	119.9°
C3A	C2A	H2A	120.0°	120.0°
C2A	C3A	C6A	122.2°	119.9°
C2A	C3A	H3A	118.6°	120.1°
C6A	C3A	H3A	119.2°	120.0°
C3A	C6A	C5A	117.2°	119.8°
C3A	C6A	C1B	120.8°	120.1°
C5A	C4A	H4A	119.3°	120.0°
C4A	C5A	C6A	120.7°	119.9°
C4A	C5A	H5A	119.4°	120.1°
C6A	C5A	H5A	119.9°	120.0°
C5A	C6A	C1B	121.8°	120.1°
C6A	C1B	N2B	125.6°	125.2°
C6A	C1B	N3B	123.4°	125.0°
N2B	C1B	N3B	111.1°	109.8°
C1B	N2B	C5B	106.0°	107.3°
C1B	N2B	H2B	126.5°	126.4°
C1B	N3B	C4B	105.8°	109.6°
C5B	N2B	H2B	127.6°	126.4°
N2B	C5B	C4B	107.8°	106.1°
N2B	C5B	C6B	130.4°	133.9°
N3B	C4B	C5B	109.2°	107.2°
N3B	C4B	C7B	129.4°	133.2°
C5B	C4B	C7B	120.9°	119.6°
C4B	C5B	C6B	121.8°	119.9°
C4B	C7B	C8B	119.0°	120.1°
C4B	C7B	H7B	120.4°	120.0°
C5B	C6B	C9B	118.1°	119.7°
C5B	C6B	H6B	120.5°	120.2°
C9B	C6B	H6B	121.4°	120.1°
C6B	C9B	C8B	119.9°	120.1°
C6B	C9B	C9C	120.1°	120.0°
C8B	C7B	H7B	120.6°	120.0°
C7B	C8B	C9B	119.6°	120.5°
C7B	C8B	H8B	119.7°	119.7°
C9B	C8B	H8B	120.7°	119.7°
C8B	C9B	C9C	120.0°	119.9°
C9B	C9C	C8C	119.9°	119.9°
C9B	C9C	C6C	120.5°	119.9°
C8C	C9C	C6C	119.6°	120.2°
C9C	C8C	C7C	120.3°	120.5°
C9C	C8C	H8C	120.5°	119.7°
C9C	C6C	C5C	118.4°	119.6°
C9C	C6C	H6C	121.4°	120.1°
C7C	C8C	H8C	119.2°	119.7°
C8C	C7C	C4C	118.6°	120.1°
C8C	C7C	H7C	120.5°	119.9°
C4C	C7C	H7C	120.8°	120.0°
C7C	C4C	C5C	121.4°	119.6°
C7C	C4C	N3C	129.5°	133.2°
C5C	C6C	H6C	120.2°	120.2°
C6C	C5C	C4C	121.7°	120.0°
C6C	C5C	N2C	130.5°	133.9°
C4C	C5C	N2C	107.8°	106.2°
C5C	C4C	N3C	109.1°	107.2°
C5C	N2C	C1C	105.8°	107.2°
C5C	N2C	H2C	127.7°	126.4°
C4C	N3C	C1C	105.9°	109.7°
N3C	C1C	N2C	111.3°	109.8°
N3C	C1C	C6D	123.4°	125.1°
C1C	N2C	H2C	126.5°	126.4°
N2C	C1C	C6D	125.3°	125.2°
C1C	C6D	C5D	121.1°	120.1°
C1C	C6D	C3D	120.3°	120.0°
C5D	C6D	C3D	117.9°	119.8°
C6D	C5D	C4D	120.4°	119.9°
C6D	C5D	H5D	120.1°	120.0°
C6D	C3D	C2D	121.6°	119.9°
C6D	C3D	H3D	119.7°	120.0°
C4D	C5D	H5D	119.6°	120.0°
C5D	C4D	C1D	121.1°	120.1°
C5D	C4D	H4D	119.3°	120.0°
C1D	C4D	H4D	119.5°	120.0°
C4D	C1D	C2D	118.6°	120.2°
C4D	C1D	OD	121.6°	119.9°
C2D	C3D	H3D	118.8°	120.1°
C3D	C2D	C1D	120.2°	120.1°
C3D	C2D	H2D	119.6°	120.0°
C1D	C2D	H2D	120.2°	119.9°
C2D	C1D	OD	119.8°	119.9°
C1D	OD	HOD	121.6°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OA	C1A	C2A	C4A	179.1°	179.6°
OA	C1A	C2A	C3A	178.8°	180.0°
OA	C1A	C2A	H2A	1.3°	0.1°
OA	C1A	C4A	C5A	179.5°	179.8°
OA	C1A	C4A	H4A	0.5°	0.3°
HOA	OA	C1A	C2A	180.0°	90.0°
HOA	OA	C1A	C4A	0.9°	90.4°
C1A	C2A	C3A	H2A	180.0°	179.9°
C1A	C2A	C3A	C6A	1.9°	0.1°
C1A	C2A	C3A	H3A	178.1°	180.0°
C2A	C1A	C4A	C5A	0.4°	0.6°
C2A	C1A	C4A	H4A	179.7°	179.9°
C4A	C1A	C2A	C3A	0.4°	0.3°
C4A	C1A	C2A	H2A	179.6°	179.8°
C1A	C4A	C5A	H4A	179.9°	179.5°
C1A	C4A	C5A	C6A	3.4°	0.5°
C1A	C4A	C5A	H5A	176.5°	179.7°
C2A	C3A	C6A	H3A	180.0°	179.9°
C2A	C3A	C6A	C5A	4.8°	0.0°
C2A	C3A	C6A	C1B	178.6°	179.9°
H2A	C2A	C3A	C6A	178.2°	180.0°
H2A	C2A	C3A	H3A	1.9°	0.1°
C3A	C6A	C5A	C4A	5.5°	0.2°
C3A	C6A	C5A	C1B	173.8°	180.0°
C3A	C6A	C5A	H5A	174.5°	179.9°
C3A	C6A	C1B	N2B	158.2°	140.3°
C3A	C6A	C1B	N3B	21.5°	40.0°
H3A	C3A	C6A	C5A	175.2°	180.0°
H3A	C3A	C6A	C1B	1.3°	0.0°
C4A	C5A	C6A	H5A	180.0°	179.8°
C4A	C5A	C6A	C1B	179.3°	179.7°
H4A	C4A	C5A	C6A	176.6°	180.0°
H4A	C4A	C5A	H5A	3.4°	0.2°
C5A	C6A	C1B	N2B	28.2°	39.7°
C5A	C6A	C1B	N3B	152.1°	140.0°
H5A	C5A	C6A	C1B	0.7°	0.1°
C6A	C1B	N2B	N3B	179.7°	179.7°
C6A	C1B	N2B	C5B	179.1°	180.0°
C6A	C1B	N2B	H2B	1.0°	0.0°
C6A	C1B	N3B	C4B	178.5°	179.8°
C1B	N2B	C5B	H2B	179.9°	180.0°
N2B	C1B	N3B	C4B	1.8°	0.4°
C1B	N2B	C5B	C4B	2.8°	0.0°
C1B	N2B	C5B	C6B	179.9°	179.9°
N3B	C1B	N2B	C5B	0.6°	0.3°
N3B	C1B	N2B	H2B	179.3°	179.8°
C1B	N3B	C4B	C5B	3.6°	0.4°
C1B	N3B	C4B	C7B	175.2°	179.9°
N2B	C5B	C4B	N3B	4.1°	0.2°
N2B	C5B	C4B	C6B	177.5°	180.0°
N2B	C5B	C4B	C7B	176.5°	180.0°
N2B	C5B	C6B	C9B	175.9°	180.0°
N2B	C5B	C6B	H6B	4.1°	0.1°
H2B	N2B	C5B	C4B	177.1°	180.0°
H2B	N2B	C5B	C6B	0.1°	0.1°
N3B	C4B	C5B	C7B	172.4°	179.7°
N3B	C4B	C5B	C6B	178.4°	179.7°
N3B	C4B	C7B	C8B	179.9°	179.7°
N3B	C4B	C7B	H7B	0.2°	0.4°
C4B	C5B	C6B	C9B	1.0°	0.0°
C4B	C5B	C6B	H6B	179.0°	180.0°
C5B	C4B	C7B	C8B	9.2°	0.1°
C5B	C4B	C7B	H7B	170.9°	179.9°
C7B	C4B	C5B	C6B	6.0°	0.0°
C4B	C7B	C8B	H7B	179.9°	179.9°
C4B	C7B	C8B	C9B	5.3°	0.1°
C4B	C7B	C8B	H8B	174.6°	180.0°
C5B	C6B	C9B	H6B	180.0°	180.0°
C5B	C6B	C9B	C8B	4.7°	0.0°
C5B	C6B	C9B	C9C	174.4°	180.0°
C6B	C9B	C8B	C7B	1.5°	0.0°
C6B	C9B	C8B	C9C	179.1°	180.0°
C6B	C9B	C8B	H8B	178.5°	180.0°
C6B	C9B	C9C	C8C	164.4°	40.0°
C6B	C9B	C9C	C6C	15.4°	140.3°
H6B	C6B	C9B	C8B	175.3°	180.0°
H6B	C6B	C9B	C9C	5.6°	0.0°
C7B	C8B	C9B	H8B	180.0°	180.0°
C7B	C8B	C9B	C9C	177.6°	180.0°
H7B	C7B	C8B	C9B	174.8°	180.0°
H7B	C7B	C8B	H8B	5.3°	0.1°
C8B	C9B	C9C	C8C	14.7°	140.0°
C8B	C9B	C9C	C6C	165.5°	39.7°
H8B	C8B	C9B	C9C	2.4°	0.0°
C9B	C9C	C8C	C6C	179.8°	179.8°
C9B	C9C	C8C	C7C	178.9°	180.0°
C9B	C9C	C8C	H8C	1.1°	0.0°
C9B	C9C	C6C	C5C	179.4°	179.7°
C9B	C9C	C6C	H6C	0.7°	0.1°
C9C	C8C	C7C	H8C	180.0°	180.0°
C9C	C8C	C7C	C4C	2.4°	0.1°
C9C	C8C	C7C	H7C	177.6°	180.0°
C8C	C9C	C6C	C5C	0.8°	0.5°
C8C	C9C	C6C	H6C	179.1°	179.6°
C6C	C9C	C8C	C7C	0.9°	0.2°
C6C	C9C	C8C	H8C	179.1°	179.8°
C9C	C6C	C5C	H6C	179.9°	179.9°
C9C	C6C	C5C	C4C	1.1°	0.5°
C9C	C6C	C5C	N2C	176.8°	179.7°
C8C	C7C	C4C	H7C	179.9°	179.9°
C8C	C7C	C4C	C5C	2.1°	0.1°
C8C	C7C	C4C	N3C	178.5°	180.0°
H8C	C8C	C7C	C4C	177.7°	179.9°
H8C	C8C	C7C	H7C	2.4°	0.0°
C7C	C4C	C5C	C6C	0.4°	0.2°
C7C	C4C	C5C	N3C	179.4°	179.9°
C7C	C4C	C5C	N2C	178.7°	180.0°
C7C	C4C	N3C	C1C	178.9°	180.0°
H7C	C7C	C4C	C5C	177.8°	180.0°
H7C	C7C	C4C	N3C	1.5°	0.1°
C6C	C5C	C4C	N2C	178.3°	179.9°
C6C	C5C	C4C	N3C	179.8°	179.8°
C6C	C5C	N2C	C1C	179.3°	179.7°
C6C	C5C	N2C	H2C	0.7°	0.1°
H6C	C6C	C5C	C4C	178.8°	179.7°
H6C	C6C	C5C	N2C	3.3°	0.1°
C5C	C4C	N3C	C1C	1.8°	0.0°
C4C	C5C	N2C	C1C	1.2°	0.1°
C4C	C5C	N2C	H2C	178.8°	179.9°
N2C	C5C	C4C	N3C	1.9°	0.1°
C5C	N2C	C1C	N3C	0.1°	0.1°
C5C	N2C	C1C	H2C	180.0°	179.8°
C5C	N2C	C1C	C6D	178.9°	180.0°
C4C	N3C	C1C	N2C	1.0°	0.0°
C4C	N3C	C1C	C6D	179.9°	180.0°
N3C	C1C	N2C	C6D	179.0°	179.9°
N3C	C1C	N2C	H2C	179.9°	179.9°
N3C	C1C	C6D	C5D	164.4°	40.0°
N3C	C1C	C6D	C3D	6.1°	140.3°
N2C	C1C	C6D	C5D	16.7°	140.1°
N2C	C1C	C6D	C3D	172.8°	39.7°
H2C	N2C	C1C	C6D	1.0°	0.2°
C1C	C6D	C5D	C3D	170.7°	179.7°
C1C	C6D	C5D	C4D	176.3°	180.0°
C1C	C6D	C5D	H5D	3.8°	0.1°
C1C	C6D	C3D	C2D	175.9°	179.8°
C1C	C6D	C3D	H3D	4.2°	0.3°
C6D	C5D	C4D	H5D	180.0°	180.0°
C6D	C5D	C4D	C1D	3.6°	0.0°
C6D	C5D	C4D	H4D	176.4°	180.0°
C5D	C6D	C3D	C2D	5.1°	0.5°
C5D	C6D	C3D	H3D	174.9°	180.0°
C3D	C6D	C5D	C4D	5.6°	0.2°
C3D	C6D	C5D	H5D	174.4°	179.8°
C6D	C3D	C2D	H3D	180.0°	179.5°
C6D	C3D	C2D	C1D	2.4°	0.5°
C6D	C3D	C2D	H2D	177.5°	179.7°
C5D	C4D	C1D	H4D	180.0°	179.9°
C5D	C4D	C1D	C2D	0.7°	0.0°
C5D	C4D	C1D	OD	179.5°	180.0°
H5D	C5D	C4D	C1D	176.5°	180.0°
H5D	C5D	C4D	H4D	3.5°	0.1°
C4D	C1D	C2D	C3D	0.2°	0.3°
C4D	C1D	C2D	OD	179.8°	180.0°
C4D	C1D	C2D	H2D	179.8°	179.9°
C4D	C1D	OD	HOD	180.0°	90.0°
H4D	C4D	C1D	C2D	179.2°	180.0°
H4D	C4D	C1D	OD	0.6°	0.1°
C3D	C2D	C1D	H2D	180.0°	179.8°
C3D	C2D	C1D	OD	180.0°	179.8°
H3D	C3D	C2D	C1D	177.6°	180.0°
H3D	C3D	C2D	H2D	2.4°	0.2°
C2D	C1D	OD	HOD	0.2°	90.0°
H2D	C2D	C1D	OD	0.0°	0.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	453D