8XY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C2	sing	1.89Å	1.92Å
C10	C2	doub	1.38Å	1.36Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.39Å	1.41Å	Aromatic
C9	S8	sing	1.76Å	1.73Å	Aromatic
C9	C5	doub	1.40Å	1.40Å	Aromatic
C3	C4	doub	1.36Å	1.39Å	Aromatic
S8	C7	sing	1.75Å	1.74Å	Aromatic
C5	C4	sing	1.42Å	1.44Å	Aromatic
C5	C6	sing	1.40Å	1.42Å	Aromatic
C7	C6	doub	1.34Å	1.35Å	Aromatic
C7	C11	sing	1.47Å	1.45Å
O12	C11	doub	1.22Å	1.22Å
C11	N13	sing	1.35Å	1.36Å
N13	C14	sing	1.40Å	1.40Å
C15	C14	doub	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.39Å	1.41Å	Aromatic
C14	C23	sing	1.40Å	1.40Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C23	C18	doub	1.41Å	1.42Å	Aromatic
C23	C22	sing	1.46Å	1.47Å	Aromatic
C17	C18	sing	1.39Å	1.40Å	Aromatic
C18	N19	sing	1.38Å	1.38Å	Aromatic
C22	C21	doub	1.34Å	1.36Å	Aromatic
N19	C21	sing	1.37Å	1.37Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C22	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
N13	H9	sing	0.97Å	1.00Å
C16	H10	sing	1.08Å	1.08Å
N19	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C2	C10	113.5°	119.9°
BR1	C2	C3	125.5°	119.9°
C2	C10	C9	119.6°	120.1°
C10	C2	C3	121.0°	120.2°
C2	C10	H3	120.2°	119.9°
C10	C9	S8	126.4°	130.6°
C10	C9	C5	122.0°	119.9°
C9	C10	H3	120.2°	119.9°
C2	C3	C4	120.2°	120.7°
C2	C3	H8	119.9°	119.7°
S8	C9	C5	111.6°	109.6°
C9	S8	C7	91.1°	91.6°
C9	C5	C4	117.6°	118.6°
C9	C5	C6	111.2°	112.6°
C3	C4	C5	119.5°	120.5°
C3	C4	H1	120.3°	119.7°
C4	C3	H8	119.9°	119.7°
S8	C7	C6	111.8°	110.7°
S8	C7	C11	119.2°	124.7°
C4	C5	C6	131.1°	128.8°
C5	C4	H1	120.3°	119.8°
C5	C6	C7	114.3°	115.5°
C5	C6	H2	122.9°	122.2°
C6	C7	C11	128.8°	124.6°
C7	C6	H2	122.9°	122.3°
C7	C11	O12	117.5°	120.0°
C7	C11	N13	119.3°	120.0°
O12	C11	N13	122.8°	120.0°
C11	N13	C14	123.7°	120.0°
C11	N13	H9	118.1°	120.0°
N13	C14	C15	120.7°	120.2°
N13	C14	C23	119.7°	120.2°
C14	N13	H9	118.2°	120.0°
C14	C15	C16	121.2°	120.3°
C15	C14	C23	119.5°	119.5°
C14	C15	H4	119.4°	119.8°
C15	C16	C17	119.3°	120.7°
C16	C15	H4	119.4°	119.9°
C15	C16	H10	120.4°	119.6°
C14	C23	C18	119.3°	119.9°
C14	C23	C22	133.1°	134.0°
C16	C17	C18	120.2°	120.1°
C16	C17	H5	119.9°	119.9°
C17	C16	H10	120.4°	119.6°
C18	C23	C22	107.6°	106.1°
C23	C18	C17	120.6°	119.4°
C23	C18	N19	105.9°	107.1°
C23	C22	C21	105.4°	107.0°
C23	C22	H7	127.3°	126.5°
C17	C18	N19	133.6°	133.4°
C18	C17	H5	119.9°	120.0°
C18	N19	C21	110.7°	109.9°
C18	N19	H11	124.6°	125.0°
C22	C21	N19	110.3°	109.8°
C22	C21	H6	124.8°	125.1°
C21	C22	H7	127.3°	126.5°
N19	C21	H6	124.8°	125.1°
C21	N19	H11	124.6°	125.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C2	C10	C3	179.8°	179.8°
BR1	C2	C10	C9	177.9°	180.0°
BR1	C2	C3	C4	179.9°	179.7°
BR1	C2	C10	H3	2.1°	0.3°
BR1	C2	C3	H8	0.1°	0.3°
C2	C10	C9	H3	180.0°	179.7°
C2	C10	C9	S8	177.3°	179.7°
C2	C10	C9	C5	1.9°	0.2°
C10	C2	C3	C4	0.4°	0.0°
C10	C2	C3	H8	179.7°	180.0°
C9	C10	C2	C3	2.3°	0.2°
C10	C9	S8	C5	179.3°	179.9°
C10	C9	S8	C7	179.0°	179.9°
C10	C9	C5	C4	0.3°	0.0°
C10	C9	C5	C6	179.3°	179.9°
C2	C3	C4	H8	180.0°	180.0°
C2	C3	C4	C5	1.9°	0.3°
C2	C3	C4	H1	178.1°	180.0°
C3	C2	C10	H3	177.7°	180.0°
S8	C9	C5	C4	179.7°	179.9°
S8	C9	C5	C6	0.0°	0.0°
C9	S8	C7	C6	0.4°	0.1°
C9	S8	C7	C11	175.4°	180.0°
S8	C9	C10	H3	2.7°	0.1°
C9	C5	C4	C3	2.2°	0.3°
C5	C9	S8	C7	0.3°	0.0°
C9	C5	C4	C6	179.5°	179.9°
C9	C5	C6	C7	0.3°	0.0°
C9	C5	C4	H1	177.8°	180.0°
C9	C5	C6	H2	179.7°	180.0°
C5	C9	C10	H3	178.1°	180.0°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	177.3°	179.7°
S8	C7	C6	C5	0.5°	0.1°
S8	C7	C6	C11	175.3°	180.0°
S8	C7	C11	O12	0.3°	180.0°
S8	C7	C11	N13	172.7°	0.0°
S8	C7	C6	H2	179.5°	180.0°
C4	C5	C6	C7	179.2°	180.0°
C4	C5	C6	H2	0.7°	0.1°
C5	C4	C3	H8	178.1°	179.7°
C5	C6	C7	H2	180.0°	179.9°
C5	C6	C7	C11	174.8°	179.9°
C6	C5	C4	H1	2.7°	0.0°
C6	C7	C11	O12	174.7°	0.0°
C6	C7	C11	N13	2.3°	180.0°
C7	C11	O12	N13	172.1°	180.0°
C7	C11	N13	C14	174.2°	174.4°
C11	C7	C6	H2	5.1°	0.0°
C7	C11	N13	H9	5.7°	5.5°
O12	C11	N13	C14	2.2°	5.6°
O12	C11	N13	H9	177.7°	174.4°
C11	N13	C14	H9	180.0°	180.0°
C11	N13	C14	C15	48.2°	24.7°
C11	N13	C14	C23	136.0°	155.2°
N13	C14	C15	C23	175.8°	179.9°
N13	C14	C15	C16	178.2°	180.0°
N13	C14	C23	C18	177.9°	180.0°
N13	C14	C23	C22	3.3°	0.0°
N13	C14	C15	H4	1.8°	0.3°
C14	C15	C16	H4	180.0°	179.7°
C14	C15	C16	C17	1.8°	0.1°
C15	C14	C23	C18	2.0°	0.1°
C15	C14	C23	C22	179.1°	180.0°
C15	C14	N13	H9	131.8°	155.2°
C14	C15	C16	H10	178.2°	180.0°
C16	C15	C14	C23	2.4°	0.1°
C15	C16	C17	H10	180.0°	180.0°
C15	C16	C17	C18	0.8°	0.1°
C15	C16	C17	H5	179.2°	180.0°
C14	C23	C18	C22	179.1°	179.9°
C14	C23	C18	C17	1.1°	0.1°
C14	C23	C18	N19	178.7°	180.0°
C14	C23	C22	C21	178.6°	180.0°
C23	C14	C15	H4	177.5°	179.8°
C14	C23	C22	H7	1.3°	0.1°
C23	C14	N13	H9	44.0°	24.8°
C16	C17	C18	C23	0.4°	0.1°
C16	C17	C18	H5	180.0°	180.0°
C16	C17	C18	N19	179.2°	180.0°
C17	C16	C15	H4	178.2°	179.7°
C23	C18	C17	N19	179.6°	179.9°
C18	C23	C22	C21	0.3°	0.1°
C23	C18	N19	C21	0.5°	0.0°
C23	C18	C17	H5	179.6°	180.0°
C18	C23	C22	H7	179.7°	180.0°
C23	C18	N19	H11	179.5°	179.8°
C22	C23	C18	C17	179.8°	180.0°
C22	C23	C18	N19	0.4°	0.0°
C23	C22	C21	H7	180.0°	179.9°
C23	C22	C21	N19	0.0°	0.1°
C23	C22	C21	H6	180.0°	180.0°
C17	C18	N19	C21	179.9°	179.9°
C18	C17	C16	H10	179.2°	180.0°
C17	C18	N19	H11	0.1°	0.1°
C18	N19	C21	C22	0.3°	0.0°
C18	N19	C21	H11	180.0°	179.8°
N19	C18	C17	H5	0.8°	0.1°
C18	N19	C21	H6	179.7°	180.0°
C22	C21	N19	H6	180.0°	179.9°
C22	C21	N19	H11	179.7°	179.9°
N19	C21	C22	H7	180.0°	180.0°
H1	C4	C3	H8	2.0°	0.0°
H4	C15	C16	H10	1.8°	0.3°
H5	C17	C16	H10	0.8°	0.0°
H6	C21	C22	H7	0.0°	0.1°
H6	C21	N19	H11	0.3°	0.2°

Release date:	2020-04-01
Definition date:	2017-03-18
Last modified:	2020-03-27
Release status:	REL
Processing site:	RCSB
Derived from:	5V2E