B17

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	N	sing	1.66Å	1.57Å
S	O1	doub	1.42Å	1.47Å
S	O2	doub	1.42Å	1.44Å
S	C4	sing	1.76Å	1.78Å
N	HN1	sing	0.97Å	1.00Å
N	HN2	sing	0.97Å	1.00Å
C1	C2	sing	1.40Å	1.36Å	Aromatic
C1	C6	doub	1.40Å	1.40Å	Aromatic
C1	C7	sing	1.48Å	1.50Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.38Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.36Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	O7	doub	1.22Å	1.22Å
C7	N8	sing	1.35Å	1.34Å
N8	C9	sing	1.46Å	1.49Å
N8	HN8	sing	0.97Å	1.00Å
C9	C10	sing	1.53Å	1.56Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C10	O11	sing	1.43Å	1.41Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
O11	C12	sing	1.43Å	1.42Å
C12	C13	sing	1.53Å	1.50Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	O14	sing	1.43Å	1.40Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
O14	C15	sing	1.43Å	1.43Å
C15	C8	sing	1.53Å	17.30Å
C15	H152	sing	1.09Å	1.10Å
C15	H153	sing	1.09Å	1.10Å
C8	N1	sing	1.47Å	0.00Å
C8	H81	sing	1.09Å	0.00Å
C8	H82	sing	1.09Å	0.00Å
N1	C11	sing	1.45Å	0.00Å
N1	C16	sing	1.48Å	0.00Å
C11	C14	sing	1.53Å	0.00Å
C11	H111	sing	1.09Å	0.00Å
C11	H112	sing	1.09Å	0.00Å
C14	O3	sing	1.40Å	0.00Å
C14	O4	doub	1.21Å	0.00Å
O3	CU1	sing	1.53Å	0.00Å
C16	C17	sing	1.53Å	0.00Å
C16	H161	sing	1.09Å	0.00Å
C16	H162	sing	1.09Å	0.00Å
C17	O5	sing	1.42Å	0.00Å
C17	O6	doub	1.21Å	0.00Å
O5	CU1	sing	1.50Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	S	O1	109.8°	106.4°
N	S	O2	110.4°	106.4°
N	S	C4	107.3°	107.2°
S	N	HN1	109.5°	120.0°
S	N	HN2	109.5°	120.1°
O1	S	O2	118.4°	123.2°
O1	S	C4	104.9°	106.4°
O2	S	C4	105.3°	106.4°
S	C4	C3	120.2°	119.9°
S	C4	C5	120.1°	119.8°
HN1	N	HN2	109.4°	119.9°
C2	C1	C6	118.7°	119.7°
C2	C1	C7	117.8°	120.1°
C1	C2	C3	121.4°	119.8°
C1	C2	H2	119.3°	120.1°
C6	C1	C7	123.4°	120.1°
C1	C6	C5	120.5°	119.8°
C1	C6	H6	119.8°	120.1°
C1	C7	O7	121.9°	120.0°
C1	C7	N8	118.3°	120.0°
C3	C2	H2	119.3°	120.0°
C2	C3	C4	119.1°	120.2°
C2	C3	H3	120.4°	119.9°
C4	C3	H3	120.5°	119.9°
C3	C4	C5	119.6°	120.3°
C4	C5	C6	120.5°	120.2°
C4	C5	H5	119.8°	119.9°
C6	C5	H5	119.7°	119.9°
C5	C6	H6	119.7°	120.1°
O7	C7	N8	119.3°	120.0°
C7	N8	C9	122.2°	120.0°
C7	N8	HN8	118.9°	120.0°
C9	N8	HN8	118.9°	120.0°
N8	C9	C10	108.8°	109.5°
N8	C9	H91	109.6°	109.5°
N8	C9	H92	109.6°	109.4°
C10	C9	H91	109.6°	109.4°
C10	C9	H92	109.6°	109.4°
C9	C10	O11	114.9°	109.5°
C9	C10	H101	108.1°	109.5°
C9	C10	H102	108.1°	109.5°
H91	C9	H92	109.5°	109.5°
O11	C10	H101	108.1°	109.5°
O11	C10	H102	108.1°	109.5°
C10	O11	C12	111.5°	114.0°
H101	C10	H102	109.4°	109.4°
O11	C12	C13	116.2°	109.4°
O11	C12	H121	107.8°	109.4°
O11	C12	H122	107.8°	109.5°
C13	C12	H121	107.8°	109.5°
C13	C12	H122	107.8°	109.5°
C12	C13	O14	121.8°	109.5°
C12	C13	H131	106.3°	109.5°
C12	C13	H132	106.3°	109.5°
H121	C12	H122	109.4°	109.5°
O14	C13	H131	106.3°	109.4°
O14	C13	H132	106.3°	109.5°
C13	O14	C15	111.1°	114.0°
H131	C13	H132	109.5°	109.5°
O14	C15	C8	116.3°	109.5°
O14	C15	H152	107.7°	109.4°
O14	C15	H153	107.7°	109.5°
C8	C15	H152	107.7°	109.5°
C8	C15	H153	107.7°	109.5°
C15	C8	N1	90.0°	109.5°
C15	C8	H81	90.0°	109.4°
C15	C8	H82	90.0°	109.4°
H152	C15	H153	109.4°	109.5°
N1	C8	H81	90.0°	109.5°
N1	C8	H82	90.0°	109.5°
C8	N1	C11	90.0°	111.0°
C8	N1	C16	90.0°	111.0°
H81	C8	H82	90.0°	109.5°
C11	N1	C16	90.0°	106.8°
N1	C11	C14	90.0°	110.2°
N1	C11	H111	90.0°	109.3°
N1	C11	H112	90.0°	109.3°
N1	C16	C17	90.0°	115.5°
N1	C16	H161	90.0°	108.3°
N1	C16	H162	90.0°	108.3°
C14	C11	H111	90.0°	109.4°
C14	C11	H112	90.0°	109.4°
C11	C14	O3	90.0°	106.3°
C11	C14	O4	90.0°	126.9°
H111	C11	H112	90.0°	109.2°
O3	C14	O4	90.0°	126.8°
C14	O3	CU1	90.0°	93.5°
O3	CU1	O5	90.0°	174.1°
C17	C16	H161	90.0°	108.3°
C17	C16	H162	90.0°	108.3°
C16	C17	O5	90.0°	110.0°
C16	C17	O6	90.0°	125.0°
H161	C16	H162	90.0°	107.9°
O5	C17	O6	90.0°	125.0°
C17	O5	CU1	90.0°	107.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	S	O1	O2	128.0°	123.0°
N	S	O1	C4	115.0°	114.0°
N	S	O2	C4	115.5°	114.1°
S	N	HN1	HN2	120.0°	180.0°
N	S	C4	C3	131.3°	90.0°
N	S	C4	C5	49.3°	90.1°
O1	S	O2	C4	116.8°	123.0°
O1	S	N	HN1	180.0°	113.5°
O1	S	N	HN2	60.0°	66.5°
O1	S	C4	C3	112.0°	23.5°
O1	S	C4	C5	67.4°	156.4°
O2	S	N	HN1	47.7°	113.6°
O2	S	N	HN2	167.7°	66.5°
O2	S	C4	C3	13.6°	156.5°
O2	S	C4	C5	166.9°	23.5°
C4	S	N	HN1	66.6°	0.0°
C4	S	N	HN2	53.4°	180.0°
S	C4	C3	C2	179.7°	180.0°
S	C4	C3	C5	179.5°	179.9°
S	C4	C3	H3	0.3°	0.0°
S	C4	C5	C6	180.0°	180.0°
S	C4	C5	H5	0.0°	0.0°
C2	C1	C6	C7	179.8°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C6	C5	0.5°	0.0°
C2	C1	C6	H6	179.5°	180.0°
C2	C1	C7	O7	11.8°	0.0°
C2	C1	C7	N8	176.1°	180.0°
C6	C1	C2	C3	0.3°	0.0°
C6	C1	C2	H2	179.7°	180.0°
C1	C6	C5	C4	0.6°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	179.4°	179.9°
C6	C1	C7	O7	168.4°	179.7°
C6	C1	C7	N8	3.6°	0.3°
C7	C1	C2	C3	180.0°	179.7°
C7	C1	C2	H2	0.1°	0.3°
C7	C1	C6	C5	179.7°	179.7°
C7	C1	C6	H6	0.3°	0.3°
C1	C7	O7	N8	172.0°	179.9°
C1	C7	N8	C9	172.3°	180.0°
C1	C7	N8	HN8	7.7°	0.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
H2	C2	C3	C4	179.9°	180.0°
H2	C2	C3	H3	0.2°	0.0°
C3	C4	C5	C6	0.5°	0.1°
C3	C4	C5	H5	179.5°	179.9°
H3	C3	C4	C5	179.7°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	179.4°	179.9°
H5	C5	C6	H6	0.6°	0.1°
O7	C7	N8	C9	0.0°	0.1°
O7	C7	N8	HN8	180.0°	180.0°
C7	N8	C9	HN8	180.0°	179.9°
C7	N8	C9	C10	81.7°	180.0°
C7	N8	C9	H91	158.5°	60.0°
C7	N8	C9	H92	38.2°	60.1°
N8	C9	C10	H91	119.9°	120.1°
N8	C9	C10	H92	119.9°	119.9°
N8	C9	H91	H92	120.3°	120.0°
N8	C9	C10	O11	179.6°	65.0°
N8	C9	C10	H101	58.7°	175.0°
N8	C9	C10	H102	59.6°	55.0°
HN8	N8	C9	C10	98.3°	0.1°
HN8	N8	C9	H91	21.5°	120.0°
HN8	N8	C9	H92	141.8°	120.0°
C10	C9	H91	H92	120.3°	119.9°
C9	C10	O11	H101	120.8°	120.0°
C9	C10	O11	H102	120.8°	120.0°
C9	C10	H101	H102	117.5°	120.0°
C9	C10	O11	C12	172.1°	180.0°
H91	C9	C10	O11	60.5°	55.1°
H91	C9	C10	H101	178.6°	65.0°
H91	C9	C10	H102	60.3°	175.0°
H92	C9	C10	O11	59.7°	175.0°
H92	C9	C10	H101	61.2°	55.0°
H92	C9	C10	H102	179.5°	65.0°
O11	C10	H101	H102	117.6°	120.0°
C10	O11	C12	C13	124.0°	180.0°
C10	O11	C12	H121	115.0°	60.0°
C10	O11	C12	H122	3.0°	60.0°
H101	C10	O11	C12	51.3°	60.0°
H102	C10	O11	C12	67.1°	60.0°
O11	C12	C13	H121	121.0°	119.9°
O11	C12	C13	H122	121.0°	120.0°
O11	C12	H121	H122	117.0°	120.0°
O11	C12	C13	O14	58.4°	65.0°
O11	C12	C13	H131	179.9°	175.1°
O11	C12	C13	H132	63.3°	55.0°
C13	C12	H121	H122	116.9°	120.1°
C12	C13	O14	H131	121.7°	120.0°
C12	C13	O14	H132	121.7°	120.0°
C12	C13	H131	H132	114.5°	120.0°
C12	C13	O14	C15	10.5°	180.0°
H121	C12	C13	O14	62.6°	55.0°
H121	C12	C13	H131	59.1°	65.0°
H121	C12	C13	H132	175.7°	174.9°
H122	C12	C13	O14	179.4°	175.0°
H122	C12	C13	H131	58.9°	55.0°
H122	C12	C13	H132	57.7°	65.0°
O14	C13	H131	H132	114.4°	120.0°
C13	O14	C15	C8	91.8°	180.0°
C13	O14	C15	H152	29.3°	60.0°
C13	O14	C15	H153	147.3°	60.0°
H131	C13	O14	C15	111.2°	60.0°
H132	C13	O14	C15	132.2°	60.0°
O14	C15	C8	H152	121.0°	120.0°
O14	C15	C8	H153	121.0°	120.0°
O14	C15	H152	H153	116.9°	120.0°
O14	C15	C8	N1	90.0°	65.0°
O14	C15	C8	H81	90.0°	175.0°
O14	C15	C8	H82	90.0°	55.0°
C8	C15	H152	H153	116.9°	120.0°
C15	C8	N1	H81	90.0°	120.0°
C15	C8	N1	H82	90.0°	120.0°
C15	C8	H81	H82	90.0°	119.9°
C15	C8	N1	C11	90.0°	170.0°
C15	C8	N1	C16	90.0°	71.5°
H152	C15	C8	N1	90.0°	55.0°
H152	C15	C8	H81	90.0°	65.0°
H152	C15	C8	H82	90.0°	175.0°
H153	C15	C8	N1	90.0°	175.0°
H153	C15	C8	H81	90.0°	55.0°
H153	C15	C8	H82	90.0°	65.0°
N1	C8	H81	H82	90.0°	120.1°
C8	N1	C11	C16	90.0°	121.0°
C8	N1	C11	C14	90.0°	162.8°
C8	N1	C11	H111	90.0°	77.0°
C8	N1	C11	H112	90.0°	42.5°
C8	N1	C16	C17	90.0°	36.4°
C8	N1	C16	H161	90.0°	85.2°
C8	N1	C16	H162	90.0°	158.0°
H81	C8	N1	C11	90.0°	50.0°
H81	C8	N1	C16	90.0°	168.6°
H82	C8	N1	C11	90.0°	70.0°
H82	C8	N1	C16	90.0°	48.5°
N1	C11	C14	H111	90.0°	120.2°
N1	C11	C14	H112	90.0°	120.3°
N1	C11	H111	H112	90.0°	119.6°
N1	C11	C14	O3	90.0°	123.8°
N1	C11	C14	O4	90.0°	56.2°
C11	N1	C16	C17	90.0°	84.7°
C11	N1	C16	H161	90.0°	153.7°
C11	N1	C16	H162	90.0°	36.9°
C16	N1	C11	C14	90.0°	41.8°
C16	N1	C11	H111	90.0°	162.0°
C16	N1	C11	H112	90.0°	78.5°
N1	C16	C17	H161	90.0°	121.6°
N1	C16	C17	H162	90.0°	121.6°
N1	C16	H161	H162	90.0°	117.0°
N1	C16	C17	O5	90.0°	56.0°
N1	C16	C17	O6	90.0°	124.0°
C14	C11	H111	H112	90.0°	119.7°
C11	C14	O3	O4	90.0°	180.0°
C11	C14	O3	CU1	90.0°	44.8°
H111	C11	C14	O3	90.0°	116.1°
H111	C11	C14	O4	90.0°	63.9°
H112	C11	C14	O3	90.0°	3.5°
H112	C11	C14	O4	90.0°	176.5°
C14	O3	CU1	O5	90.0°	3.3°
O4	C14	O3	CU1	90.0°	135.2°
O3	CU1	O5	C17	90.0°	37.6°
C17	C16	H161	H162	90.0°	117.0°
C16	C17	O5	O6	90.0°	180.0°
C16	C17	O5	CU1	90.0°	31.1°
H161	C16	C17	O5	90.0°	177.6°
H161	C16	C17	O6	90.0°	2.4°
H162	C16	C17	O5	90.0°	65.6°
H162	C16	C17	O6	90.0°	114.4°
O6	C17	O5	CU1	90.0°	148.9°

Definition date:	2006-03-27
Last modified:	2023-09-23
Release status:	REL
Processing site:	RCSB