RBN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.57Å	1.57Å
C1	C6	sing	1.55Å	1.55Å
C1	H1	sing	1.10Å	1.10Å
C2	C3	sing	1.56Å	1.56Å
C2	H2	sing	1.10Å	1.10Å
C3	C4	doub	1.56Å	1.56Å
C3	H3	sing	1.10Å	1.10Å
C4	C5	sing	1.55Å	1.55Å
C4	H4	sing	1.10Å	1.10Å
C5	C6	doub	1.57Å	1.57Å
C5	H5	sing	1.10Å	1.10Å
C6	H6	sing	1.10Å	1.10Å
RU1	C2	sing	2.17Å	2.17Å
RU1	C3	sing	2.17Å	2.17Å
RU1	C4	sing	2.18Å	2.18Å
RU1	C5	sing	2.17Å	2.17Å
RU1	C6	sing	2.17Å	2.17Å
RU1	C1	sing	2.17Å	2.17Å
RU1	CL1	sing	2.37Å	2.37Å
RU1	CL2	sing	2.44Å	2.44Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.3°	119.3°
C2	C1	H1	116.7°	116.7°
C1	C2	C3	120.6°	120.6°
C1	C2	H2	115.8°	115.8°
C1	C2	RU1	68.9°	68.9°
C2	C1	RU1	68.8°	68.8°
C6	C1	H1	117.0°	117.0°
C1	C6	C5	119.8°	119.8°
C1	C6	H6	116.7°	116.7°
C1	C6	RU1	69.1°	69.1°
C6	C1	RU1	69.1°	69.1°
H1	C1	RU1	108.9°	108.9°
C3	C2	H2	116.1°	116.1°
C2	C3	C4	120.0°	120.0°
C2	C3	H3	116.5°	116.5°
C3	C2	RU1	69.1°	69.1°
C2	C3	RU1	68.9°	68.9°
H2	C2	RU1	108.4°	108.4°
C4	C3	H3	116.4°	116.4°
C3	C4	C5	119.3°	119.3°
C3	C4	H4	116.7°	116.7°
C4	C3	RU1	69.2°	69.2°
C3	C4	RU1	68.8°	68.8°
H3	C3	RU1	108.6°	108.6°
C5	C4	H4	117.0°	117.0°
C4	C5	C6	120.9°	120.9°
C4	C5	H5	115.9°	115.9°
C5	C4	RU1	69.1°	69.1°
C4	C5	RU1	69.3°	69.3°
H4	C4	RU1	108.8°	108.8°
C6	C5	H5	115.5°	115.5°
C5	C6	H6	116.4°	116.4°
C6	C5	RU1	68.8°	68.8°
C5	C6	RU1	68.9°	68.9°
H5	C5	RU1	108.1°	108.1°
H6	C6	RU1	108.7°	108.7°
C2	RU1	C3	42.0°	42.0°
C2	RU1	C4	76.7°	76.7°
C2	RU1	C5	90.9°	90.9°
C2	RU1	C6	76.5°	76.5°
C2	RU1	C1	42.3°	42.3°
C2	RU1	CL1	100.9°	100.9°
C2	RU1	CL2	92.4°	92.4°
C3	RU1	C4	42.1°	42.1°
C3	RU1	C5	76.2°	76.2°
C3	RU1	C6	91.7°	91.7°
C3	RU1	C1	77.3°	77.3°
C3	RU1	CL1	139.8°	139.8°
C3	RU1	CL2	87.1°	87.1°
C4	RU1	C5	41.6°	41.6°
C4	RU1	C6	77.1°	77.1°
C4	RU1	C1	92.2°	92.2°
C4	RU1	CL1	169.8°	169.8°
C4	RU1	CL2	111.5°	111.5°
C5	RU1	C6	42.3°	42.3°
C5	RU1	C1	76.7°	76.7°
C5	RU1	CL1	129.3°	129.3°
C5	RU1	CL2	150.9°	150.9°
C6	RU1	C1	41.8°	41.8°
C6	RU1	CL1	92.8°	92.8°
C6	RU1	CL2	164.3°	164.3°
C1	RU1	CL1	79.9°	79.9°
C1	RU1	CL2	123.1°	123.1°
CL1	RU1	CL2	78.3°	78.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	150.0°	150.0°
C2	C1	C6	RU1	48.8°	48.8°
C2	C1	H1	RU1	75.2°	75.2°
C1	C2	C3	H2	148.5°	148.5°
C1	C2	C3	RU1	47.7°	47.7°
C1	C2	H2	RU1	74.9°	74.9°
C1	C2	C3	C4	0.9°	0.9°
C1	C2	C3	H3	148.7°	148.7°
C2	C1	C6	C5	0.3°	0.3°
C2	C1	C6	H6	149.8°	149.8°
C1	C2	RU1	C4	108.4°	108.4°
C1	C2	RU1	C5	68.9°	68.9°
C1	C2	RU1	CL1	61.5°	61.5°
C1	C2	RU1	CL2	140.0°	140.0°
C6	C1	H1	RU1	75.6°	75.6°
C6	C1	C2	C3	1.2°	1.2°
C6	C1	C2	H2	149.8°	149.8°
C1	C6	C5	C4	1.0°	1.0°
C1	C6	C5	H6	149.7°	149.7°
C1	C6	C5	RU1	48.6°	48.6°
C1	C6	C5	H5	149.2°	149.2°
C1	C6	H6	RU1	75.4°	75.4°
C6	C1	RU1	C3	107.4°	107.4°
C6	C1	RU1	C4	67.8°	67.8°
C6	C1	RU1	CL1	105.9°	105.9°
C6	C1	RU1	CL2	174.7°	174.7°
H1	C1	C2	C3	148.9°	148.9°
H1	C1	C2	H2	0.3°	0.3°
H1	C1	C6	C5	149.8°	149.8°
H1	C1	C6	H6	0.2°	0.2°
H1	C1	RU1	C3	140.1°	140.1°
H1	C1	RU1	C4	179.7°	179.7°
H1	C1	RU1	C5	141.3°	141.3°
H1	C1	RU1	CL1	6.6°	6.6°
H1	C1	RU1	CL2	62.1°	62.1°
C3	C2	H2	RU1	75.1°	75.1°
C2	C3	C4	H3	149.6°	149.6°
C2	C3	C4	RU1	48.5°	48.5°
C2	C3	H3	RU1	75.2°	75.2°
C2	C3	C4	C5	0.4°	0.4°
C2	C3	C4	H4	149.5°	149.5°
C3	C2	RU1	C5	68.1°	68.1°
C3	C2	RU1	C6	108.2°	108.2°
C3	C2	RU1	CL1	161.5°	161.5°
C3	C2	RU1	CL2	83.0°	83.0°
H2	C2	C3	C4	149.4°	149.4°
H2	C2	C3	H3	0.1°	0.2°
H2	C2	RU1	C4	140.2°	140.2°
H2	C2	RU1	C5	179.7°	179.7°
H2	C2	RU1	C6	140.2°	140.2°
H2	C2	RU1	CL1	49.9°	49.9°
H2	C2	RU1	CL2	28.6°	28.6°
C4	C3	H3	RU1	75.5°	75.5°
C3	C4	C5	H4	149.8°	149.8°
C3	C4	C5	RU1	48.7°	48.7°
C3	C4	H4	RU1	75.1°	75.1°
C3	C4	C5	C6	1.4°	1.4°
C3	C4	C5	H5	149.4°	149.4°
C4	C3	RU1	C6	68.4°	68.4°
C4	C3	RU1	C1	107.9°	107.9°
C4	C3	RU1	CL1	164.8°	164.8°
C4	C3	RU1	CL2	127.2°	127.2°
H3	C3	C4	C5	150.0°	150.0°
H3	C3	C4	H4	0.1°	0.1°
H3	C3	RU1	C5	140.7°	140.7°
H3	C3	RU1	C6	179.6°	179.6°
H3	C3	RU1	C1	140.1°	140.1°
H3	C3	RU1	CL1	83.3°	83.2°
H3	C3	RU1	CL2	15.3°	15.2°
C5	C4	H4	RU1	75.5°	75.5°
C4	C5	C6	H5	148.2°	148.2°
C4	C5	C6	RU1	47.6°	47.6°
C4	C5	H5	RU1	75.2°	75.2°
C4	C5	C6	H6	148.6°	148.6°
C5	C4	RU1	C2	106.8°	106.8°
C5	C4	RU1	C1	67.1°	67.1°
C5	C4	RU1	CL1	29.2°	29.2°
C5	C4	RU1	CL2	165.9°	165.9°
H4	C4	C5	C6	148.4°	148.5°
H4	C4	C5	H5	0.4°	0.4°
H4	C4	RU1	C2	140.7°	140.7°
H4	C4	RU1	C6	140.4°	140.3°
H4	C4	RU1	C1	179.6°	179.6°
H4	C4	RU1	CL1	141.7°	141.6°
H4	C4	RU1	CL2	53.4°	53.4°
C6	C5	H5	RU1	74.6°	74.6°
C5	C6	H6	RU1	75.2°	75.2°
C6	C5	RU1	C2	68.7°	68.7°
C6	C5	RU1	C3	108.4°	108.4°
C6	C5	RU1	CL1	36.2°	36.2°
C6	C5	RU1	CL2	165.2°	165.2°
H5	C5	C6	H6	0.5°	0.5°
H5	C5	RU1	C2	179.7°	179.7°
H5	C5	RU1	C3	140.5°	140.5°
H5	C5	RU1	C1	139.5°	139.5°
H5	C5	RU1	CL1	74.8°	74.8°
H5	C5	RU1	CL2	83.7°	83.7°
H6	C6	RU1	C2	141.4°	141.4°
H6	C6	RU1	C3	179.1°	179.1°
H6	C6	RU1	C4	139.4°	139.4°
H6	C6	RU1	CL1	40.9°	40.9°
H6	C6	RU1	CL2	95.5°	95.5°
C2	RU1	C4	C6	79.0°	79.0°
C2	RU1	C4	CL1	77.7°	77.7°
C2	RU1	C4	CL2	87.3°	87.3°
C2	RU1	C5	CL1	104.9°	104.9°
C2	RU1	C5	CL2	96.5°	96.5°
C2	RU1	C6	CL1	100.5°	100.5°
C2	RU1	C6	CL2	45.9°	45.9°
C2	RU1	CL1	CL2	90.2°	90.2°
C3	RU1	C5	C1	79.9°	79.9°
C3	RU1	C5	CL1	144.6°	144.6°
C3	RU1	C5	CL2	56.8°	56.8°
C3	RU1	C6	CL1	140.0°	140.0°
C3	RU1	C6	CL2	85.4°	85.4°
C3	RU1	C1	CL1	146.7°	146.7°
C3	RU1	C1	CL2	78.0°	78.0°
C3	RU1	CL1	CL2	71.0°	71.0°
C4	RU1	C6	CL1	179.8°	179.8°
C4	RU1	C6	CL2	125.2°	125.2°
C4	RU1	C1	CL1	173.7°	173.7°
C4	RU1	C1	CL2	117.6°	117.6°
C4	RU1	CL1	CL2	165.7°	165.7°
C5	RU1	C1	CL1	134.7°	134.7°
C5	RU1	C1	CL2	156.6°	156.6°
C5	RU1	CL1	CL2	169.5°	169.5°
C6	RU1	CL1	CL2	167.0°	167.0°
C1	RU1	CL1	CL2	127.1°	127.1°

Release date:	2014-02-19
Definition date:	2013-02-19
Last modified:	2014-02-14
Release status:	REL
Processing site:	PDBJ
Derived from:	3W6A