J05

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O24	S22	doub	1.42Å	1.43Å
S22	O1	doub	1.42Å	1.43Å
S22	C19	sing	1.81Å	1.75Å
C20	C19	sing	1.53Å	1.56Å
C19	C21	sing	1.53Å	1.54Å
C19	C16	sing	1.51Å	1.56Å
N15	C16	sing	1.35Å	1.32Å
N15	C14	sing	1.47Å	1.43Å
C16	O18	doub	1.21Å	1.23Å
C14	C12	sing	1.51Å	1.49Å
N11	C12	sing	1.34Å	1.35Å	Aromatic
N11	N10	doub	1.29Å	1.31Å	Aromatic
C12	C13	doub	1.35Å	1.40Å	Aromatic
N10	N9	sing	1.29Å	1.37Å	Aromatic
C13	N9	sing	1.35Å	1.35Å	Aromatic
N9	C8	sing	1.46Å	1.50Å
C8	C1	sing	1.51Å	1.49Å
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.36Å	Aromatic
C6	C5	doub	1.38Å	1.37Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C5	C4	sing	1.38Å	1.36Å	Aromatic
C4	BR7	sing	1.89Å	1.91Å
C2	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.09Å	1.10Å
C20	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
C21	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C6	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
N15	H16	sing	0.97Å	1.00Å
S22	O2	sing	1.52Å	1.61Å
O2	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O24	S22	O1	117.7°	121.0°
O24	S22	C19	109.1°	110.5°
O24	S22	O2	107.9°	104.3°
O1	S22	C19	108.8°	110.5°
O1	S22	O2	106.5°	104.3°
S22	C19	C20	110.4°	109.5°
S22	C19	C21	108.0°	109.4°
S22	C19	C16	106.2°	109.5°
C19	S22	O2	106.2°	104.5°
C20	C19	C21	109.2°	109.5°
C20	C19	C16	112.2°	109.5°
C19	C20	H2	109.5°	109.5°
C19	C20	H3	109.5°	109.4°
C19	C20	H4	109.5°	109.4°
C21	C19	C16	110.7°	109.5°
C19	C21	H5	109.5°	109.4°
C19	C21	H6	109.4°	109.5°
C19	C21	H7	109.5°	109.5°
C19	C16	N15	117.1°	120.0°
C19	C16	O18	116.3°	120.0°
C16	N15	C14	115.7°	120.0°
N15	C16	O18	126.6°	120.0°
C16	N15	H16	122.1°	120.0°
N15	C14	C12	113.7°	109.5°
N15	C14	H9	108.4°	109.5°
N15	C14	H10	108.4°	109.4°
C14	N15	H16	122.2°	120.0°
C14	C12	N11	121.9°	126.7°
C14	C12	C13	129.9°	126.8°
C12	C14	H9	108.4°	109.5°
C12	C14	H10	108.4°	109.5°
C12	N11	N10	107.4°	108.9°
N11	C12	C13	108.2°	106.5°
N11	N10	N9	111.2°	110.2°
C12	C13	N9	106.5°	106.2°
C12	C13	H8	126.7°	126.9°
N10	N9	C13	106.8°	108.2°
N10	N9	C8	123.9°	125.9°
C13	N9	C8	129.3°	125.9°
N9	C13	H8	126.8°	126.8°
N9	C8	C1	108.6°	109.5°
N9	C8	H14	109.7°	109.5°
N9	C8	H15	109.7°	109.5°
C8	C1	C2	120.4°	120.0°
C8	C1	C6	119.7°	120.0°
C1	C8	H14	109.7°	109.5°
C1	C8	H15	109.7°	109.4°
C2	C1	C6	119.8°	120.1°
C1	C2	C3	120.4°	120.0°
C1	C2	H1	119.8°	120.0°
C1	C6	C5	120.1°	120.0°
C1	C6	H13	120.0°	120.0°
C2	C3	C4	118.3°	120.0°
C3	C2	H1	119.8°	120.0°
C2	C3	H11	120.9°	120.0°
C6	C5	C4	118.2°	120.0°
C6	C5	H12	120.9°	120.0°
C5	C6	H13	119.9°	120.0°
C3	C4	C5	123.2°	120.0°
C3	C4	BR7	118.9°	120.0°
C4	C3	H11	120.9°	120.0°
C5	C4	BR7	118.0°	120.0°
C4	C5	H12	120.9°	120.0°
H2	C20	H3	109.5°	109.5°
H2	C20	H4	109.4°	109.5°
H3	C20	H4	109.5°	109.4°
H5	C21	H6	109.5°	109.5°
H5	C21	H7	109.5°	109.5°
H6	C21	H7	109.5°	109.5°
H9	C14	H10	109.5°	109.4°
H14	C8	H15	109.5°	109.5°
S22	O2	H17	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O24	S22	O1	C19	124.7°	131.5°
O24	S22	O1	O2	121.1°	116.8°
O24	S22	C19	O2	116.1°	111.7°
O24	S22	C19	C20	64.0°	51.7°
O24	S22	C19	C21	55.3°	171.7°
O24	S22	C19	C16	174.1°	68.4°
O24	S22	O2	H17	127.2°	63.9°
O1	S22	C19	O2	114.3°	111.6°
O1	S22	C19	C20	166.4°	171.6°
O1	S22	C19	C21	74.3°	51.6°
O1	S22	C19	C16	44.5°	68.3°
O1	S22	O2	H17	0.0°	63.9°
S22	C19	C20	C21	118.6°	119.9°
S22	C19	C20	C16	118.3°	120.0°
S22	C19	C21	C16	115.9°	120.0°
S22	C19	C16	N15	83.5°	180.0°
S22	C19	C16	O18	94.6°	0.1°
S22	C19	C20	H2	180.0°	60.0°
S22	C19	C20	H3	60.0°	60.1°
S22	C19	C20	H4	60.0°	180.0°
S22	C19	C21	H5	180.0°	180.0°
S22	C19	C21	H6	60.0°	60.0°
S22	C19	C21	H7	60.0°	60.0°
C19	S22	O2	H17	115.9°	180.0°
C20	C19	C21	C16	123.9°	120.1°
C20	C19	C16	N15	37.3°	59.9°
C20	C19	C16	O18	144.6°	120.0°
C19	C20	H2	H3	120.0°	120.0°
C19	C20	H2	H4	120.0°	120.0°
C19	C20	H3	H4	120.0°	119.9°
C20	C19	C21	H5	59.9°	60.0°
C20	C19	C21	H6	60.1°	180.0°
C20	C19	C21	H7	179.9°	59.9°
C20	C19	S22	O2	52.0°	60.0°
C21	C19	C16	N15	159.5°	60.1°
C21	C19	C16	O18	22.4°	120.0°
C21	C19	C20	H2	61.4°	60.0°
C21	C19	C20	H3	178.6°	180.0°
C21	C19	C20	H4	58.6°	60.1°
C19	C21	H5	H6	120.0°	120.0°
C19	C21	H5	H7	120.0°	120.0°
C19	C21	H6	H7	120.0°	120.0°
C21	C19	S22	O2	171.4°	60.0°
C19	C16	N15	O18	177.9°	179.9°
C19	C16	N15	C14	177.1°	180.0°
C16	C19	C20	H2	61.7°	180.0°
C16	C19	C20	H3	58.3°	60.0°
C16	C19	C20	H4	178.3°	59.9°
C16	C19	C21	H5	64.1°	60.0°
C16	C19	C21	H6	175.9°	59.9°
C16	C19	C21	H7	55.9°	180.0°
C19	C16	N15	H16	3.0°	0.0°
C16	C19	S22	O2	69.8°	180.0°
C16	N15	C14	H16	180.0°	180.0°
C16	N15	C14	C12	133.1°	180.0°
C16	N15	C14	H9	12.4°	59.9°
C16	N15	C14	H10	106.3°	60.0°
C14	N15	C16	O18	0.9°	0.1°
N15	C14	C12	H9	120.6°	120.0°
N15	C14	C12	H10	120.6°	120.0°
N15	C14	C12	N11	36.4°	84.6°
N15	C14	C12	C13	143.7°	94.9°
N15	C14	H9	H10	118.1°	119.9°
O18	C16	N15	H16	179.1°	180.0°
C14	C12	N11	C13	179.9°	179.7°
C14	C12	N11	N10	179.6°	179.7°
C14	C12	C13	N9	179.6°	180.0°
C14	C12	C13	H8	0.4°	0.1°
C12	C14	H9	H10	118.1°	120.0°
C12	C14	N15	H16	46.9°	0.0°
C12	N11	N10	N9	0.3°	0.2°
N11	C12	C13	N9	0.5°	0.3°
N11	C12	C13	H8	179.5°	179.7°
N11	C12	C14	H9	84.2°	35.4°
N11	C12	C14	H10	157.1°	155.4°
N10	N11	C12	C13	0.5°	0.1°
N11	N10	N9	C13	0.1°	0.4°
N11	N10	N9	C8	177.4°	180.0°
C12	C13	N9	N10	0.4°	0.5°
C12	C13	N9	H8	180.0°	180.0°
C12	C13	N9	C8	177.5°	180.0°
C13	C12	C14	H9	95.7°	145.0°
C13	C12	C14	H10	23.1°	25.0°
N10	N9	C13	C8	177.1°	179.6°
N10	N9	C8	C1	91.8°	55.5°
N10	N9	C13	H8	179.6°	179.6°
N10	N9	C8	H14	148.4°	175.5°
N10	N9	C8	H15	28.1°	64.5°
C13	N9	C8	C1	84.9°	125.0°
C13	N9	C8	H14	35.0°	5.0°
C13	N9	C8	H15	155.3°	115.0°
N9	C8	C1	H14	119.9°	120.0°
N9	C8	C1	H15	119.8°	120.0°
N9	C8	C1	C2	108.9°	90.0°
N9	C8	C1	C6	72.2°	90.3°
C8	N9	C13	H8	2.6°	0.0°
N9	C8	H14	H15	120.4°	120.0°
C8	C1	C2	C6	178.9°	179.7°
C8	C1	C2	C3	178.5°	179.7°
C8	C1	C6	C5	177.9°	179.8°
C8	C1	C2	H1	1.5°	0.2°
C8	C1	C6	H13	2.1°	0.3°
C1	C8	H14	H15	120.4°	119.9°
C1	C2	C3	H1	180.0°	180.0°
C2	C1	C6	C5	1.0°	0.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H11	179.6°	180.0°
C2	C1	C6	H13	179.0°	180.0°
C2	C1	C8	H14	11.0°	150.0°
C2	C1	C8	H15	131.3°	30.0°
C6	C1	C2	C3	0.5°	0.0°
C1	C6	C5	H13	180.0°	180.0°
C1	C6	C5	C4	0.7°	0.1°
C6	C1	C2	H1	179.5°	180.0°
C1	C6	C5	H12	179.3°	180.0°
C6	C1	C8	H14	168.0°	29.7°
C6	C1	C8	H15	47.7°	149.7°
C2	C3	C4	H11	180.0°	180.0°
C2	C3	C4	C5	0.6°	0.0°
C2	C3	C4	BR7	179.1°	180.0°
C6	C5	C4	C3	0.1°	0.0°
C6	C5	C4	H12	180.0°	180.0°
C6	C5	C4	BR7	179.7°	180.0°
C3	C4	C5	BR7	179.7°	180.0°
C4	C3	C2	H1	179.7°	180.0°
C3	C4	C5	H12	179.9°	180.0°
C5	C4	C3	H11	179.4°	180.0°
C4	C5	C6	H13	179.3°	180.0°
BR7	C4	C3	H11	0.9°	0.0°
BR7	C4	C5	H12	0.4°	0.0°
H1	C2	C3	H11	0.4°	0.0°
H2	C20	H3	H4	120.0°	120.1°
H5	C21	H6	H7	120.0°	120.0°
H9	C14	N15	H16	167.5°	120.1°
H10	C14	N15	H16	73.7°	120.0°
H12	C5	C6	H13	0.7°	0.0°

Release date:	2020-03-25
Definition date:	2019-01-08
Last modified:	2020-03-20
Release status:	REL
Processing site:	EBI