BE9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C4	O7	sing	1.36Å	1.39Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.40Å	Aromatic
C8	O7	sing	1.35Å	1.35Å
C8	N14	sing	1.37Å	1.32Å
C8	N9	doub	1.30Å	1.29Å
C15	N14	sing	1.47Å	1.48Å
C15	C16	sing	1.53Å	1.55Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	C1	sing	1.38Å	1.40Å	Aromatic
N14	C19	sing	1.47Å	1.47Å
C19	C18	sing	1.53Å	1.56Å
C18	O17	sing	1.43Å	1.44Å
O17	C16	sing	1.43Å	1.46Å
N9	S10	sing	1.66Å	1.66Å
S10	N13	sing	1.66Å	1.63Å
S10	O12	doub	1.42Å	1.45Å
S10	O11	doub	1.42Å	1.43Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
N13	HN13	sing	0.97Å	1.00Å
N13	HN1A	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C4	C3	119.9°	119.9°
C5	C4	O7	119.7°	120.1°
C4	C5	C6	117.3°	120.0°
C4	C5	H5	121.4°	120.0°
C3	C4	O7	119.8°	120.0°
C4	C3	C2	121.8°	119.9°
C4	C3	H3	119.1°	120.0°
C4	O7	C8	121.2°	118.0°
C5	C6	C1	124.0°	120.1°
C6	C5	H5	121.4°	120.0°
C5	C6	H6	118.0°	120.0°
C6	C1	C2	117.9°	120.1°
C1	C6	H6	118.0°	119.9°
C6	C1	H1	121.1°	119.9°
O7	C8	N14	120.3°	120.0°
O7	C8	N9	117.3°	120.0°
N14	C8	N9	122.0°	120.0°
C8	N14	C15	123.8°	121.0°
C8	N14	C19	122.1°	121.0°
C8	N9	S10	121.5°	120.0°
N14	C15	C16	108.2°	108.4°
C15	N14	C19	111.7°	118.0°
N14	C15	H15	109.9°	109.6°
N14	C15	H15A	109.9°	109.7°
C15	C16	O17	104.5°	109.2°
C16	C15	H15	109.9°	109.7°
C16	C15	H15A	109.9°	109.7°
C15	C16	H16	111.2°	109.5°
C15	C16	H16A	111.1°	109.5°
C3	C2	C1	119.1°	120.1°
C3	C2	H2	120.5°	120.0°
C2	C3	H3	119.1°	120.0°
C1	C2	H2	120.5°	119.9°
C2	C1	H1	121.0°	120.0°
N14	C19	C18	109.2°	108.4°
N14	C19	H19	109.5°	109.7°
N14	C19	H19A	109.5°	109.7°
C19	C18	O17	108.7°	109.2°
C18	C19	H19	109.6°	109.7°
C18	C19	H19A	109.6°	109.7°
C19	C18	H18	109.8°	109.5°
C19	C18	H18A	109.8°	109.5°
C18	O17	C16	109.6°	114.2°
O17	C18	H18	109.7°	109.5°
O17	C18	H18A	109.7°	109.5°
O17	C16	H16	111.1°	109.5°
O17	C16	H16A	111.2°	109.5°
N9	S10	N13	107.5°	107.2°
N9	S10	O12	105.3°	106.4°
N9	S10	O11	108.9°	106.4°
N13	S10	O12	109.8°	106.4°
N13	S10	O11	108.8°	106.4°
S10	N13	HN13	109.5°	120.0°
S10	N13	HN1A	109.5°	120.1°
O12	S10	O11	116.3°	123.2°
H15	C15	H15A	109.1°	109.7°
H19	C19	H19A	109.4°	109.7°
H18	C18	H18A	109.2°	109.6°
H16	C16	H16A	107.7°	109.6°
HN13	N13	HN1A	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C4	C3	O7	171.1°	179.8°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C1	2.4°	0.1°
C5	C4	O7	C8	145.1°	176.5°
C5	C4	C3	C2	2.8°	0.1°
C4	C5	C6	H6	177.7°	180.0°
C5	C4	C3	H3	177.3°	180.0°
C3	C4	C5	C6	3.6°	0.1°
C3	C4	O7	C8	26.1°	3.8°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.5°	0.1°
C3	C4	C5	H5	176.4°	180.0°
C4	C3	C2	H2	179.5°	180.0°
O7	C4	C5	C6	174.7°	179.7°
C4	O7	C8	N14	62.0°	88.8°
C4	O7	C8	N9	125.0°	91.1°
O7	C4	C3	C2	173.9°	179.7°
O7	C4	C5	H5	5.3°	0.2°
O7	C4	C3	H3	6.1°	0.3°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	C2	0.2°	0.1°
C5	C6	C1	H1	179.8°	179.9°
C6	C1	C2	C3	0.8°	0.1°
C6	C1	C2	H1	180.0°	180.0°
C1	C6	C5	H5	177.6°	180.0°
C6	C1	C2	H2	179.2°	180.0°
O7	C8	N14	N9	172.7°	180.0°
O7	C8	N14	C15	23.9°	180.0°
O7	C8	N14	C19	175.3°	0.1°
O7	C8	N9	S10	20.9°	5.6°
C8	N14	C15	C19	162.5°	179.9°
C8	N14	C15	C16	102.7°	129.4°
C8	N14	C19	C18	108.5°	129.4°
N14	C8	N9	S10	166.3°	174.5°
C8	N14	C15	H15	137.3°	110.8°
C8	N14	C15	H15A	17.3°	9.7°
C8	N14	C19	H19	11.5°	9.6°
C8	N14	C19	H19A	131.5°	110.9°
N9	C8	N14	C15	148.8°	0.1°
N9	C8	N14	C19	12.0°	179.9°
C8	N9	S10	N13	173.1°	153.4°
C8	N9	S10	O12	69.9°	93.1°
C8	N9	S10	O11	55.4°	39.8°
N14	C15	C16	H15	120.0°	119.7°
N14	C15	C16	H15A	120.0°	119.7°
C15	N14	C19	C18	54.3°	50.5°
N14	C15	C16	O17	64.5°	52.3°
N14	C15	H15	H15A	120.5°	120.5°
C15	N14	C19	H19	174.4°	170.3°
C15	N14	C19	H19A	65.7°	69.2°
N14	C15	C16	H16	175.5°	172.2°
N14	C15	C16	H16A	55.5°	67.6°
C16	C15	N14	C19	59.8°	50.5°
C15	C16	O17	C18	69.1°	62.6°
C15	C16	O17	H16	120.0°	119.9°
C15	C16	O17	H16A	120.0°	119.9°
C16	C15	H15	H15A	120.5°	120.6°
C15	C16	H16	H16A	122.0°	120.1°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	179.2°	179.9°
C2	C1	C6	H6	179.8°	180.0°
C1	C2	C3	H3	179.5°	180.0°
N14	C19	C18	H19	120.0°	119.8°
N14	C19	C18	H19A	120.0°	119.7°
N14	C19	C18	O17	56.0°	52.3°
C19	N14	C15	H15	60.2°	69.3°
C19	N14	C15	H15A	179.8°	170.2°
N14	C19	H19	H19A	120.1°	120.5°
N14	C19	C18	H18	64.0°	67.6°
N14	C19	C18	H18A	175.9°	172.2°
C19	C18	O17	H18	120.0°	119.9°
C19	C18	O17	H18A	120.0°	119.9°
C19	C18	O17	C16	65.6°	62.6°
C18	C19	H19	H19A	120.1°	120.5°
C19	C18	H18	H18A	120.3°	120.1°
O17	C18	C19	H19	176.0°	172.0°
O17	C18	C19	H19A	64.0°	67.5°
O17	C18	H18	H18A	120.3°	120.2°
C18	O17	C16	H16	170.9°	177.5°
C18	O17	C16	H16A	50.8°	57.3°
O17	C16	C15	H15	55.5°	67.4°
O17	C16	C15	H15A	175.5°	172.0°
C16	O17	C18	H18	54.4°	57.3°
C16	O17	C18	H18A	174.4°	177.5°
O17	C16	H16	H16A	122.1°	120.2°
N9	S10	N13	O12	114.0°	113.6°
N9	S10	N13	O11	117.7°	113.5°
N9	S10	O12	O11	120.6°	123.0°
N9	S10	N13	HN13	180.0°	0.0°
N9	S10	N13	HN1A	60.0°	180.0°
N13	S10	O12	O11	124.1°	122.9°
S10	N13	HN13	HN1A	120.0°	180.0°
O12	S10	N13	HN13	66.0°	113.5°
O12	S10	N13	HN1A	174.0°	66.5°
O11	S10	N13	HN13	62.3°	113.6°
O11	S10	N13	HN1A	57.7°	66.5°
H5	C5	C6	H6	2.3°	0.1°
H6	C6	C1	H1	0.2°	0.0°
H15	C15	C16	H16	64.5°	52.5°
H15	C15	C16	H16A	175.5°	172.7°
H15A	C15	C16	H16	55.6°	68.1°
H15A	C15	C16	H16A	64.4°	52.1°
H2	C2	C3	H3	0.5°	0.0°
H2	C2	C1	H1	0.8°	0.0°
H19	C19	C18	H18	56.0°	52.1°
H19	C19	C18	H18A	64.1°	68.0°
H19A	C19	C18	H18	176.0°	172.7°
H19A	C19	C18	H18A	56.0°	52.5°

Definition date:	2010-03-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3M04