BC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	CEC	sing	1.42Å	23.59Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.37Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C4A	sing	1.43Å	1.43Å	Aromatic
C4	H4	sing	1.09Å	1.08Å
C4A	C4B	doub	1.43Å	1.41Å	Aromatic
C4A	CEC	sing	1.43Å	22.28Å	Aromatic
C4B	C5	sing	1.43Å	1.41Å	Aromatic
C4B	C8A	sing	1.42Å	1.43Å	Aromatic
C5	C6	doub	1.39Å	1.37Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C6	C7	sing	1.37Å	1.36Å	Aromatic
C6	H6	sing	1.09Å	1.08Å
C7	C8	doub	1.39Å	1.38Å	Aromatic
C7	H7	sing	1.09Å	1.08Å
C8	C8A	sing	1.43Å	1.43Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C8A	C8B	doub	1.44Å	1.42Å	Aromatic
C8B	C9	sing	1.42Å	1.41Å	Aromatic
C8B	CEB	sing	1.43Å	23.84Å	Aromatic
C9	C10	doub	1.39Å	2.40Å	Aromatic
C9	H9	sing	1.09Å	1.08Å
C10	CAA	sing	1.38Å	25.80Å	Aromatic
C10	H10	sing	1.09Å	1.08Å
CAA	C11	sing	1.51Å	26.90Å
CAA	CEA	doub	1.42Å	0.00Å	Aromatic
C11	O11	sing	1.43Å	1.43Å
C11	C12	sing	1.52Å	1.47Å
C11	H11	sing	1.10Å	1.10Å
O11	HO11	sing	0.97Å	0.95Å
C12	O12	sing	1.43Å	1.43Å
C12	C13	sing	1.52Å	1.47Å
C12	H12	sing	1.10Å	1.10Å
O12	HO12	sing	0.97Å	0.95Å
C13	O13	sing	1.43Å	1.42Å
C13	C14	sing	1.53Å	2.56Å
C13	H13	sing	1.10Å	1.10Å
O13	HO13	sing	0.97Å	0.95Å
C14	CEA	sing	1.53Å	24.94Å
C14	H141	sing	1.10Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
CEA	CEB	sing	1.47Å	0.00Å	Aromatic
CEB	CEC	doub	1.46Å	0.00Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	CEC	63.4°	124.7°
C2	C1	H1	148.3°	113.7°
C1	C2	C3	119.2°	119.2°
C1	C2	H2	120.4°	120.2°
CEC	C1	H1	148.3°	121.6°
C1	CEC	C4A	5.0°	115.3°
C1	CEC	CEB	90.0°	123.7°
C3	C2	H2	120.4°	120.6°
C2	C3	C4	119.8°	118.6°
C2	C3	H3	120.1°	120.9°
C4	C3	H3	120.1°	120.5°
C3	C4	C4A	121.5°	123.4°
C3	C4	H4	119.3°	114.8°
C4A	C4	H4	119.3°	121.7°
C4	C4A	C4B	121.1°	121.3°
C4	C4A	CEC	61.1°	118.5°
C4B	C4A	CEC	79.1°	120.2°
C4A	C4B	C5	120.9°	122.7°
C4A	C4B	C8A	120.9°	119.6°
C4A	CEC	CEB	90.0°	121.0°
C5	C4B	C8A	118.2°	117.8°
C4B	C5	C6	121.6°	123.4°
C4B	C5	H5	119.2°	121.6°
C4B	C8A	C8	117.8°	116.9°
C4B	C8A	C8B	119.8°	120.1°
C6	C5	H5	119.2°	114.9°
C5	C6	C7	121.1°	119.1°
C5	C6	H6	119.5°	120.3°
C7	C6	H6	119.4°	120.6°
C6	C7	C8	120.0°	119.1°
C6	C7	H7	120.0°	120.6°
C8	C7	H7	120.0°	120.3°
C7	C8	C8A	121.2°	123.8°
C7	C8	H8	119.4°	114.5°
C8A	C8	H8	119.4°	121.7°
C8	C8A	C8B	122.3°	123.0°
C8A	C8B	C9	119.7°	120.0°
C8A	C8B	CEB	46.0°	121.8°
C9	C8B	CEB	128.2°	118.2°
C8B	C9	C10	91.9°	123.7°
C8B	C9	H9	134.1°	122.0°
C8B	CEB	CEA	90.0°	116.4°
C8B	CEB	CEC	90.0°	116.4°
C10	C9	H9	134.0°	114.4°
C9	C10	CAA	61.3°	120.3°
C9	C10	H10	149.3°	118.8°
CAA	C10	H10	149.3°	120.8°
C10	CAA	C11	2.2°	117.1°
C10	CAA	CEA	90.0°	118.6°
C11	CAA	CEA	90.0°	124.2°
CAA	C11	O11	84.0°	109.1°
CAA	C11	C12	94.9°	114.6°
CAA	C11	H11	132.5°	108.5°
CAA	CEA	C14	90.0°	116.4°
CAA	CEA	CEB	90.0°	122.0°
O11	C11	C12	112.4°	108.0°
O11	C11	H11	118.6°	106.7°
C11	O11	HO11	109.5°	106.2°
C12	C11	H11	110.7°	109.7°
C11	C12	O12	114.2°	108.6°
C11	C12	C13	107.0°	110.7°
C11	C12	H12	109.7°	110.7°
O12	C12	C13	114.2°	109.8°
O12	C12	H12	101.8°	106.7°
C12	O12	HO12	109.5°	106.4°
C13	C12	H12	109.7°	110.2°
C12	C13	O13	109.6°	111.4°
C12	C13	C14	83.4°	109.0°
C12	C13	H13	145.5°	110.4°
O13	C13	C14	146.4°	109.3°
O13	C13	H13	79.8°	106.4°
C13	O13	HO13	109.5°	106.6°
C14	C13	H13	107.4°	110.4°
C13	C14	CEA	106.6°	115.3°
C13	C14	H141	111.1°	106.8°
C13	C14	H142	110.4°	107.0°
CEA	C14	H141	111.0°	108.9°
CEA	C14	H142	110.5°	108.0°
C14	CEA	CEB	90.0°	121.5°
H141	C14	H142	107.3°	110.9°
CEA	CEB	CEC	90.0°	127.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	CEC	H1	179.9°	176.9°
C1	C2	C3	H2	180.0°	179.3°
C1	C2	C3	C4	2.3°	2.3°
C1	C2	C3	H3	177.7°	179.7°
C2	C1	CEC	C4A	114.0°	5.8°
C2	C1	CEC	CEB	90.0°	176.6°
CEC	C1	C2	C3	46.3°	1.4°
CEC	C1	C2	H2	133.6°	179.3°
C1	CEC	C4A	C4	67.5°	6.4°
C1	CEC	C4A	C4B	157.5°	172.4°
C1	CEC	C4A	CEB	90.0°	177.7°
C1	CEC	CEB	C8B	90.0°	166.5°
C1	CEC	CEB	CEA	90.0°	14.4°
H1	C1	C2	C3	133.7°	175.7°
H1	C1	C2	H2	46.3°	3.6°
H1	C1	CEC	C4A	66.1°	171.1°
H1	C1	CEC	CEB	90.0°	6.5°
C2	C3	C4	H3	180.0°	177.9°
C2	C3	C4	C4A	1.3°	1.4°
C2	C3	C4	H4	178.7°	177.4°
H2	C2	C3	C4	177.7°	177.0°
H2	C2	C3	H3	2.3°	1.0°
C3	C4	C4A	H4	180.0°	178.7°
C3	C4	C4A	C4B	178.8°	175.5°
C3	C4	C4A	CEC	127.1°	3.2°
H3	C3	C4	C4A	178.7°	179.3°
H3	C3	C4	H4	1.3°	0.5°
C4	C4A	C4B	CEC	46.2°	178.7°
C4	C4A	C4B	C5	3.0°	1.9°
C4	C4A	C4B	C8A	177.2°	176.5°
C4	C4A	CEC	CEB	90.0°	175.9°
H4	C4	C4A	C4B	1.2°	3.2°
H4	C4	C4A	CEC	52.9°	178.0°
C4A	C4B	C5	C8A	179.8°	178.4°
C4A	C4B	C5	C6	177.3°	177.8°
C4A	C4B	C5	H5	2.7°	2.1°
C4A	C4B	C8A	C8	179.1°	177.6°
C4A	C4B	C8A	C8B	3.5°	3.7°
C4B	C4A	CEC	CEB	90.0°	5.3°
CEC	C4A	C4B	C5	43.1°	179.4°
CEC	C4A	C4B	C8A	136.6°	2.3°
C4A	CEC	CEB	C8B	90.0°	11.0°
C4A	CEC	CEB	CEA	90.0°	168.1°
C4B	C5	C6	H5	180.0°	179.9°
C4B	C5	C6	C7	3.7°	0.1°
C4B	C5	C6	H6	176.3°	179.9°
C5	C4B	C8A	C8	1.1°	0.8°
C5	C4B	C8A	C8B	176.2°	177.9°
C8A	C4B	C5	C6	2.5°	0.6°
C8A	C4B	C5	H5	177.5°	179.5°
C4B	C8A	C8	C7	3.8°	0.5°
C4B	C8A	C8	C8B	177.3°	178.6°
C4B	C8A	C8	H8	176.2°	179.5°
C4B	C8A	C8B	C9	178.2°	178.2°
C4B	C8A	C8B	CEB	65.7°	2.5°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	1.0°	0.4°
C5	C6	C7	H7	179.0°	180.0°
H5	C5	C6	C7	176.3°	179.8°
H5	C5	C6	H6	3.7°	0.1°
C6	C7	C8	H7	180.0°	179.5°
C6	C7	C8	C8A	2.8°	0.2°
C6	C7	C8	H8	177.2°	178.9°
H6	C6	C7	C8	179.0°	179.7°
H6	C6	C7	H7	1.0°	0.1°
C7	C8	C8A	H8	180.0°	179.0°
C7	C8	C8A	C8B	173.5°	178.2°
H7	C7	C8	C8A	177.2°	179.7°
H7	C7	C8	H8	2.8°	0.7°
C8	C8A	C8B	C9	4.6°	3.2°
C8	C8A	C8B	CEB	111.5°	176.1°
H8	C8	C8A	C8B	6.5°	0.8°
C8A	C8B	C9	CEB	55.4°	179.3°
C8A	C8B	C9	C10	175.7°	175.6°
C8A	C8B	C9	H9	4.3°	4.3°
C8A	C8B	CEB	CEA	90.0°	169.6°
C8A	C8B	CEB	CEC	90.0°	9.7°
C8B	C9	C10	H9	180.0°	180.0°
C8B	C9	C10	CAA	45.6°	2.7°
C8B	C9	C10	H10	134.4°	179.5°
C9	C8B	CEB	CEA	90.0°	9.7°
C9	C8B	CEB	CEC	90.0°	171.1°
CEB	C8B	C9	C10	120.3°	3.6°
CEB	C8B	C9	H9	59.7°	176.4°
C8B	CEB	CEA	CAA	90.0°	10.5°
C8B	CEB	CEA	C14	90.0°	166.3°
C8B	CEB	CEA	CEC	90.0°	179.1°
C9	C10	CAA	H10	180.0°	176.7°
C9	C10	CAA	C11	141.6°	174.3°
C9	C10	CAA	CEA	90.0°	2.1°
H9	C9	C10	CAA	134.4°	177.3°
H9	C9	C10	H10	45.6°	0.5°
C10	CAA	C11	CEA	90.0°	176.2°
C10	CAA	C11	O11	133.4°	56.3°
C10	CAA	C11	C12	114.5°	177.6°
C10	CAA	C11	H11	9.6°	59.6°
C10	CAA	CEA	C14	90.0°	172.4°
C10	CAA	CEA	CEB	90.0°	4.6°
H10	C10	CAA	C11	38.5°	2.5°
H10	C10	CAA	CEA	90.0°	178.9°
CAA	C11	O11	C12	92.8°	125.1°
CAA	C11	O11	H11	135.8°	117.0°
CAA	C11	C12	H11	139.3°	122.2°
CAA	C11	O11	HO11	16.3°	133.6°
CAA	C11	C12	O12	112.3°	160.0°
CAA	C11	C12	C13	15.1°	39.4°
CAA	C11	C12	H12	134.1°	83.2°
C11	CAA	CEA	C14	90.0°	3.8°
C11	CAA	CEA	CEB	90.0°	179.3°
CEA	CAA	C11	O11	90.0°	127.5°
CEA	CAA	C11	C12	90.0°	6.2°
CEA	CAA	C11	H11	90.0°	116.6°
CAA	CEA	C14	C13	90.0°	20.2°
CAA	CEA	C14	CEB	90.0°	177.0°
CAA	CEA	C14	H141	90.0°	140.2°
CAA	CEA	C14	H142	90.0°	99.4°
CAA	CEA	CEB	CEC	90.0°	170.3°
O11	C11	C12	H11	135.2°	115.9°
O11	C11	C12	O12	162.2°	78.2°
O11	C11	C12	C13	70.4°	161.2°
O11	C11	C12	H12	48.6°	38.7°
C12	C11	O11	HO11	109.0°	101.2°
C11	C12	O12	C13	123.6°	121.2°
C11	C12	O12	H12	118.2°	119.4°
C11	C12	C13	H12	119.0°	122.8°
C11	C12	O12	HO12	112.8°	154.1°
C11	C12	C13	O13	159.5°	58.7°
C11	C12	C13	C14	52.4°	62.0°
C11	C12	C13	H13	58.8°	176.6°
H11	C11	O11	HO11	119.6°	16.6°
H11	C11	C12	O12	27.0°	37.7°
H11	C11	C12	C13	154.3°	82.9°
H11	C11	C12	H12	86.6°	154.6°
O12	C12	C13	H12	113.6°	117.2°
O12	C12	C13	O13	73.1°	61.3°
O12	C12	C13	C14	75.0°	178.1°
O12	C12	C13	H13	173.8°	56.7°
C13	C12	O12	HO12	123.6°	32.9°
C12	C13	O13	C14	108.3°	120.5°
C12	C13	O13	H13	145.6°	120.3°
C12	C13	C14	H13	146.5°	121.4°
C12	C13	O13	HO13	6.5°	34.7°
C12	C13	C14	CEA	168.9°	53.0°
C12	C13	C14	H141	47.8°	174.1°
C12	C13	C14	H142	71.1°	67.1°
H12	C12	O12	HO12	5.4°	86.5°
H12	C12	C13	O13	40.5°	178.5°
H12	C12	C13	C14	171.4°	60.8°
H12	C12	C13	H13	60.2°	60.5°
O13	C13	C14	H13	97.7°	116.7°
O13	C13	C14	CEA	75.3°	68.9°
O13	C13	C14	H141	163.6°	52.2°
O13	C13	C14	H142	44.7°	171.0°
C14	C13	O13	HO13	114.8°	155.2°
C13	C14	CEA	H141	121.1°	120.0°
C13	C14	CEA	H142	120.0°	119.6°
C13	C14	H141	H142	120.8°	116.2°
C13	C14	CEA	CEB	90.0°	156.8°
H13	C13	O13	HO13	139.1°	85.6°
H13	C13	C14	CEA	22.4°	174.4°
H13	C13	C14	H141	98.6°	64.5°
H13	C13	C14	H142	142.5°	54.3°
CEA	C14	H141	H142	120.8°	118.7°
C14	CEA	CEB	CEC	90.0°	12.9°
H141	C14	CEA	CEB	90.0°	36.8°
H142	C14	CEA	CEB	90.0°	83.7°

Definition date:	1999-08-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB