0S8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C23	sing	1.89Å	1.91Å
C22	C23	doub	1.38Å	1.39Å	Aromatic
C22	N21	sing	1.33Å	1.33Å	Aromatic
C23	C10	sing	1.40Å	1.39Å	Aromatic
N21	C12	doub	1.32Å	1.32Å	Aromatic
C10	N9	sing	1.39Å	1.38Å
C10	N11	doub	1.33Å	1.33Å	Aromatic
N9	C8	sing	1.39Å	1.38Å
C12	N11	sing	1.33Å	1.34Å	Aromatic
C12	N13	sing	1.38Å	1.39Å
C8	N25	sing	1.36Å	1.32Å	Aromatic
C8	C7	doub	1.36Å	1.36Å	Aromatic
N13	C14	sing	1.46Å	1.46Å
N25	N27	sing	1.40Å	1.38Å	Aromatic
C7	C6	sing	1.40Å	1.41Å	Aromatic
C14	C15	sing	1.51Å	1.50Å
N27	C6	doub	1.31Å	1.30Å	Aromatic
C6	C5	sing	1.51Å	1.50Å
C15	C16	doub	1.35Å	1.37Å	Aromatic
C15	O20	sing	1.34Å	1.33Å	Aromatic
C16	C17	sing	1.41Å	1.43Å	Aromatic
C5	C4	sing	1.53Å	1.53Å
O20	N19	sing	1.21Å	1.23Å	Aromatic
C17	N19	doub	1.30Å	1.30Å	Aromatic
C17	C18	sing	1.51Å	1.51Å
C4	C3	sing	1.53Å	1.54Å
C3	O2	sing	1.43Å	1.44Å
O2	C1	sing	1.43Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
N9	H11	sing	0.97Å	1.00Å
N13	H12	sing	0.97Å	1.00Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.08Å	1.08Å
C18	H16	sing	1.09Å	1.10Å
C18	H17	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C22	H19	sing	1.08Å	1.08Å
N25	H20	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C23	C22	120.9°	120.8°
BR1	C23	C10	120.6°	120.8°
C23	C22	N21	119.0°	119.3°
C22	C23	C10	118.5°	118.5°
C23	C22	H19	120.5°	120.3°
C22	N21	C12	121.3°	120.9°
N21	C22	H19	120.5°	120.4°
C23	C10	N9	118.2°	120.5°
C23	C10	N11	119.2°	119.0°
N21	C12	N11	121.3°	121.7°
N21	C12	N13	117.0°	119.2°
N9	C10	N11	122.7°	120.5°
C10	N9	C8	123.0°	120.0°
C10	N9	H11	118.5°	120.1°
C10	N11	C12	120.8°	120.6°
N9	C8	N25	121.1°	126.2°
N9	C8	C7	132.1°	126.3°
C8	N9	H11	118.5°	120.0°
N11	C12	N13	121.7°	119.2°
C12	N13	C14	122.9°	120.0°
C12	N13	H12	106.0°	120.0°
N25	C8	C7	106.8°	107.5°
C8	N25	N27	110.4°	107.8°
C8	N25	H20	124.8°	126.1°
C8	C7	C6	107.2°	107.8°
C8	C7	H10	126.4°	126.1°
N13	C14	C15	108.6°	109.5°
C14	N13	H12	106.0°	120.0°
N13	C14	H13	109.7°	109.5°
N13	C14	H14	109.7°	109.5°
N25	N27	C6	107.4°	108.4°
N27	N25	H20	124.8°	126.1°
C7	C6	N27	108.3°	108.4°
C7	C6	C5	128.5°	125.8°
C6	C7	H10	126.4°	126.1°
C14	C15	C16	128.9°	126.8°
C14	C15	O20	125.6°	126.7°
C15	C14	H13	109.7°	109.4°
C15	C14	H14	109.7°	109.5°
N27	C6	C5	123.2°	125.8°
C6	C5	C4	113.9°	109.5°
C6	C5	H8	108.3°	109.5°
C6	C5	H9	108.4°	109.5°
C16	C15	O20	105.4°	106.5°
C15	C16	C17	104.8°	104.0°
C15	C16	H15	127.6°	128.0°
C15	O20	N19	112.7°	111.5°
C16	C17	N19	105.7°	106.4°
C16	C17	C18	128.3°	126.8°
C17	C16	H15	127.6°	128.0°
C5	C4	C3	105.6°	109.5°
C5	C4	H6	110.4°	109.4°
C5	C4	H7	110.4°	109.5°
C4	C5	H8	108.3°	109.5°
C4	C5	H9	108.3°	109.5°
O20	N19	C17	111.4°	111.6°
N19	C17	C18	126.0°	126.8°
C17	C18	H16	109.5°	109.5°
C17	C18	H17	109.5°	109.5°
C17	C18	H18	109.5°	109.5°
C4	C3	O2	109.8°	109.5°
C4	C3	H4	109.4°	109.4°
C4	C3	H5	109.4°	109.4°
C3	C4	H6	110.4°	109.5°
C3	C4	H7	110.4°	109.5°
C3	O2	C1	107.9°	114.0°
O2	C3	H4	109.4°	109.5°
O2	C3	H5	109.4°	109.5°
O2	C1	H1	109.5°	109.5°
O2	C1	H2	109.5°	109.4°
O2	C1	H3	109.4°	109.4°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H4	C3	H5	109.5°	109.5°
H6	C4	H7	109.5°	109.5°
H8	C5	H9	109.5°	109.4°
H13	C14	H14	109.5°	109.4°
H16	C18	H17	109.5°	109.5°
H16	C18	H18	109.4°	109.5°
H17	C18	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C23	C22	C10	178.7°	179.5°
BR1	C23	C22	N21	178.6°	180.0°
BR1	C23	C10	N9	0.6°	0.2°
BR1	C23	C10	N11	177.9°	180.0°
BR1	C23	C22	H19	1.4°	0.5°
C23	C22	N21	H19	180.0°	179.5°
C23	C22	N21	C12	0.4°	0.3°
C22	C23	C10	N9	179.2°	179.7°
C22	C23	C10	N11	0.7°	0.5°
N21	C22	C23	C10	0.1°	0.5°
C22	N21	C12	N11	0.2°	0.1°
C22	N21	C12	N13	179.9°	180.0°
C23	C10	N9	N11	178.5°	179.8°
C23	C10	N9	C8	179.3°	179.7°
C23	C10	N11	C12	0.9°	0.3°
C23	C10	N9	H11	0.7°	0.2°
C10	C23	C22	H19	179.9°	180.0°
N21	C12	N11	C10	0.4°	0.1°
N21	C12	N11	N13	179.9°	179.9°
N21	C12	N13	C14	168.1°	0.1°
N21	C12	N13	H12	46.3°	179.9°
C12	N21	C22	H19	179.6°	179.8°
C10	N9	C8	H11	180.0°	180.0°
N9	C10	N11	C12	179.4°	179.9°
C10	N9	C8	N25	179.8°	180.0°
C10	N9	C8	C7	1.3°	0.3°
N11	C10	N9	C8	0.9°	0.0°
C10	N11	C12	N13	179.4°	179.9°
N11	C10	N9	H11	179.1°	180.0°
N9	C8	N25	C7	178.8°	179.8°
N9	C8	N25	N27	179.1°	180.0°
N9	C8	C7	C6	178.6°	179.8°
N9	C8	C7	H10	1.4°	0.3°
N9	C8	N25	H20	0.9°	0.2°
N11	C12	N13	C14	12.0°	180.0°
N11	C12	N13	H12	133.8°	0.1°
C12	N13	C14	H12	121.8°	179.9°
C12	N13	C14	C15	90.7°	180.0°
C12	N13	C14	H13	29.2°	60.0°
C12	N13	C14	H14	149.5°	59.9°
C8	N25	N27	H20	180.0°	179.8°
N25	C8	C7	C6	0.0°	0.0°
C8	N25	N27	C6	0.5°	0.4°
N25	C8	C7	H10	180.0°	180.0°
N25	C8	N9	H11	0.2°	0.0°
C7	C8	N25	N27	0.3°	0.2°
C8	C7	C6	H10	180.0°	180.0°
C8	C7	C6	N27	0.4°	0.2°
C8	C7	C6	C5	178.5°	179.9°
C7	C8	N9	H11	178.7°	179.7°
C7	C8	N25	H20	179.7°	180.0°
N13	C14	C15	H13	119.8°	120.0°
N13	C14	C15	H14	119.8°	120.1°
N13	C14	C15	C16	5.8°	89.9°
N13	C14	C15	O20	175.9°	90.4°
N13	C14	H13	H14	120.4°	120.0°
N25	N27	C6	C7	0.5°	0.4°
N25	N27	C6	C5	178.8°	179.9°
C7	C6	N27	C5	178.2°	179.7°
C7	C6	C5	C4	47.2°	125.0°
C7	C6	C5	H8	167.8°	5.0°
C7	C6	C5	H9	73.4°	115.0°
C14	C15	C16	O20	178.6°	179.8°
C14	C15	C16	C17	178.8°	180.0°
C14	C15	O20	N19	178.4°	179.8°
C15	C14	N13	H12	147.5°	0.1°
C15	C14	H13	H14	120.4°	120.0°
C14	C15	C16	H15	1.2°	0.0°
N27	C6	C5	C4	135.0°	55.3°
N27	C6	C5	H8	14.3°	175.3°
N27	C6	C5	H9	104.4°	64.7°
N27	C6	C7	H10	179.7°	179.7°
C6	N27	N25	H20	179.5°	179.8°
C6	C5	C4	H8	120.7°	120.0°
C6	C5	C4	H9	120.7°	120.0°
C6	C5	C4	C3	155.4°	180.0°
C6	C5	C4	H6	36.0°	60.0°
C6	C5	C4	H7	85.3°	60.0°
C6	C5	H8	H9	118.0°	120.0°
C5	C6	C7	H10	1.5°	0.0°
C15	C16	C17	H15	180.0°	180.0°
C16	C15	O20	N19	0.2°	0.5°
C15	C16	C17	N19	0.5°	0.0°
C15	C16	C17	C18	179.3°	179.9°
C16	C15	C14	H13	114.0°	30.1°
C16	C15	C14	H14	125.7°	150.0°
O20	C15	C16	C17	0.2°	0.3°
C15	O20	N19	C17	0.6°	0.5°
O20	C15	C14	H13	64.3°	149.7°
O20	C15	C14	H14	56.0°	29.7°
O20	C15	C16	H15	179.8°	179.8°
C16	C17	N19	O20	0.7°	0.3°
C16	C17	N19	C18	179.8°	179.9°
C16	C17	C18	H16	179.8°	90.0°
C16	C17	C18	H17	59.8°	150.0°
C16	C17	C18	H18	60.2°	30.0°
C5	C4	C3	H6	119.4°	120.0°
C5	C4	C3	H7	119.4°	120.0°
C5	C4	C3	O2	87.3°	180.0°
C5	C4	C3	H4	32.7°	60.0°
C5	C4	C3	H5	152.6°	60.0°
C5	C4	H6	H7	121.8°	120.0°
C4	C5	H8	H9	117.9°	120.0°
O20	N19	C17	C18	179.2°	179.6°
N19	C17	C16	H15	179.5°	180.0°
N19	C17	C18	H16	0.0°	89.9°
N19	C17	C18	H17	120.0°	30.1°
N19	C17	C18	H18	120.0°	150.1°
C18	C17	C16	H15	0.7°	0.1°
C17	C18	H16	H17	120.0°	120.0°
C17	C18	H16	H18	120.0°	120.0°
C17	C18	H17	H18	120.0°	120.0°
C4	C3	O2	H4	120.0°	120.0°
C4	C3	O2	H5	120.1°	119.9°
C4	C3	O2	C1	156.9°	180.0°
C4	C3	H4	H5	119.8°	119.9°
C3	C4	H6	H7	121.8°	120.0°
C3	C4	C5	H8	84.0°	60.0°
C3	C4	C5	H9	34.7°	60.0°
C3	O2	C1	H1	180.0°	60.0°
C3	O2	C1	H2	60.0°	180.0°
C3	O2	C1	H3	60.0°	60.0°
O2	C3	H4	H5	119.8°	120.1°
O2	C3	C4	H6	153.3°	60.0°
O2	C3	C4	H7	32.0°	60.0°
O2	C1	H1	H2	120.0°	120.0°
O2	C1	H1	H3	120.0°	120.0°
O2	C1	H2	H3	120.0°	119.9°
C1	O2	C3	H4	36.9°	60.0°
C1	O2	C3	H5	83.0°	60.1°
H1	C1	H2	H3	120.0°	120.1°
H4	C3	C4	H6	86.7°	179.9°
H4	C3	C4	H7	152.1°	60.0°
H5	C3	C4	H6	33.2°	60.0°
H5	C3	C4	H7	88.0°	180.0°
H6	C4	C5	H8	156.6°	180.0°
H6	C4	C5	H9	84.7°	60.0°
H7	C4	C5	H8	35.4°	60.0°
H7	C4	C5	H9	154.1°	180.0°
H12	N13	C14	H13	92.6°	120.0°
H12	N13	C14	H14	27.7°	120.0°
H16	C18	H17	H18	120.0°	120.0°

Definition date:	2012-05-17
Last modified:	2012-06-01
Release status:	REL
Processing site:	RCSB
Derived from:	4F64