B15

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.39Å	1.40Å	Aromatic
C1	C6	doub	1.39Å	1.40Å	Aromatic
C1	C7	sing	1.52Å	1.51Å
C2	C3	doub	1.38Å	1.40Å	Aromatic
C2	H2	sing	0.94Å	1.08Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	H3	sing	0.94Å	1.08Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	S	sing	1.77Å	1.80Å
C5	C6	sing	1.38Å	1.40Å	Aromatic
C5	H5	sing	0.94Å	1.08Å
C6	H6	sing	0.94Å	1.08Å
C7	C8	sing	1.52Å	1.54Å
C7	H71	sing	0.98Å	1.10Å
C7	H72	sing	0.98Å	1.10Å
C8	N9	sing	1.46Å	1.46Å
C8	H81	sing	0.98Å	1.10Å
C8	H82	sing	0.98Å	1.10Å
C16	C14	sing	1.38Å	1.40Å	Aromatic
C16	C15	doub	1.39Å	1.39Å	Aromatic
C16	H16	sing	0.94Å	1.08Å
C10	C13	sing	1.52Å	1.51Å
C10	N9	sing	1.35Å	1.36Å
C10	O10	doub	1.24Å	1.22Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C13	sing	1.39Å	1.40Å	Aromatic
C11	H11	sing	0.94Å	1.08Å
C12	C15	sing	1.39Å	1.41Å	Aromatic
C12	H12	sing	0.94Å	1.08Å
C13	C14	doub	1.39Å	1.39Å	Aromatic
C14	H14	sing	0.94Å	1.08Å
C15	C17	sing	1.52Å	1.52Å
C17	N18	sing	1.49Å	1.46Å
C17	H171	sing	0.99Å	1.10Å
C17	H172	sing	0.99Å	1.10Å
C19	C20	sing	1.53Å	1.53Å
C19	N18	sing	1.49Å	1.46Å
C19	H191	sing	0.98Å	1.10Å
C19	H192	sing	0.98Å	1.10Å
C20	O3	sing	1.25Å	1.36Å
C20	O5	doub	1.25Å	1.21Å
C21	C22	sing	1.52Å	1.52Å
C21	N18	sing	1.49Å	1.46Å
C21	H211	sing	0.98Å	1.10Å
C21	H212	sing	0.98Å	1.10Å
C22	O4	sing	1.25Å	1.36Å
C22	O6	doub	1.25Å	1.21Å
N1	S	sing	1.60Å	1.69Å
N1	HN11	sing	0.86Å	1.00Å
N1	HN12	sing	0.86Å	1.00Å
N9	HN9	sing	0.86Å	1.00Å
O1	S	doub	1.43Å	1.45Å
O2	S	doub	1.43Å	1.45Å
O3	CU	sing	1.64Å	1.82Å
O4	CU	sing	1.97Å	1.82Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	117.8°	117.8°
C2	C1	C7	121.2°	121.1°
C1	C2	C3	121.1°	121.5°
C1	C2	H2	119.4°	119.4°
C6	C1	C7	120.9°	121.1°
C1	C6	C5	121.3°	121.6°
C1	C6	H6	119.4°	119.2°
C1	C7	C8	113.0°	113.6°
C1	C7	H71	107.5°	109.1°
C1	C7	H72	108.3°	109.2°
C3	C2	H2	119.4°	119.1°
C2	C3	C4	120.5°	119.6°
C2	C3	H3	119.7°	120.2°
C4	C3	H3	119.8°	120.2°
C3	C4	C5	118.7°	120.0°
C3	C4	S	121.2°	119.6°
C5	C4	S	120.1°	120.4°
C4	C5	C6	120.5°	119.5°
C4	C5	H5	119.8°	120.4°
C4	S	N1	109.1°	108.1°
C4	S	O1	110.2°	108.2°
C4	S	O2	108.8°	107.6°
C6	C5	H5	119.7°	120.1°
C5	C6	H6	119.3°	119.2°
C8	C7	H71	107.5°	108.7°
C8	C7	H72	108.3°	108.7°
C7	C8	N9	108.6°	112.7°
C7	C8	H81	109.9°	109.1°
C7	C8	H82	109.8°	108.8°
H71	C7	H72	112.3°	107.4°
N9	C8	H81	109.9°	109.5°
N9	C8	H82	109.8°	108.7°
C8	N9	C10	123.9°	124.3°
C8	N9	HN9	118.0°	113.5°
H81	C8	H82	108.8°	107.8°
C14	C16	C15	121.0°	121.1°
C14	C16	H16	119.5°	119.5°
C16	C14	C13	119.6°	121.3°
C16	C14	H14	120.2°	118.8°
C15	C16	H16	119.5°	119.5°
C16	C15	C12	118.5°	117.9°
C16	C15	C17	120.7°	120.7°
C13	C10	N9	117.9°	119.0°
C13	C10	O10	121.9°	119.9°
C10	C13	C11	120.0°	124.9°
C10	C13	C14	119.7°	117.8°
N9	C10	O10	120.2°	121.0°
C10	N9	HN9	118.1°	122.1°
C12	C11	C13	119.5°	121.2°
C12	C11	H11	120.2°	118.8°
C11	C12	C15	121.1°	121.2°
C11	C12	H12	119.5°	119.4°
C13	C11	H11	120.3°	119.9°
C11	C13	C14	120.3°	117.3°
C15	C12	H12	119.4°	119.4°
C12	C15	C17	120.9°	121.4°
C13	C14	H14	120.2°	119.8°
C15	C17	N18	111.5°	114.8°
C15	C17	H171	108.3°	109.0°
C15	C17	H172	108.8°	107.5°
N18	C17	H171	108.4°	108.9°
N18	C17	H172	108.8°	109.2°
C17	N18	C19	112.6°	116.4°
C17	N18	C21	110.4°	115.9°
H171	C17	H172	111.1°	107.0°
C20	C19	N18	110.0°	113.0°
C20	C19	H191	109.2°	108.5°
C20	C19	H192	109.3°	108.1°
C19	C20	O3	112.3°	118.1°
C19	C20	O5	123.6°	116.7°
N18	C19	H191	109.2°	110.1°
N18	C19	H192	109.3°	109.9°
C19	N18	C21	112.6°	117.5°
H191	C19	H192	109.9°	106.9°
O3	C20	O5	124.1°	125.2°
C20	O3	CU	111.6°	106.0°
C22	C21	N18	112.0°	112.6°
C22	C21	H211	108.1°	108.5°
C22	C21	H212	108.7°	108.1°
C21	C22	O4	112.1°	117.7°
C21	C22	O6	123.5°	116.9°
N18	C21	H211	108.1°	110.2°
N18	C21	H212	108.6°	110.4°
H211	C21	H212	111.4°	106.8°
O4	C22	O6	124.4°	125.4°
C22	O4	CU	110.2°	108.3°
S	N1	HN11	109.5°	113.5°
S	N1	HN12	109.5°	113.5°
N1	S	O1	107.5°	107.0°
N1	S	O2	105.8°	107.0°
HN11	N1	HN12	109.5°	116.2°
O1	S	O2	115.1°	118.5°
O3	CU	O4	116.9°	163.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	178.3°	179.8°
C1	C2	C3	H2	180.0°	179.8°
C1	C2	C3	C4	0.3°	0.4°
C1	C2	C3	H3	179.7°	180.0°
C2	C1	C6	C5	1.1°	0.2°
C2	C1	C6	H6	178.9°	180.0°
C2	C1	C7	C8	125.4°	90.3°
C2	C1	C7	H71	7.0°	31.2°
C2	C1	C7	H72	114.6°	148.2°
C6	C1	C2	C3	1.8°	0.2°
C6	C1	C2	H2	178.2°	180.0°
C1	C6	C5	C4	0.9°	0.3°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	179.1°	179.9°
C6	C1	C7	C8	56.3°	90.0°
C6	C1	C7	H71	174.8°	148.6°
C6	C1	C7	H72	63.7°	31.5°
C7	C1	C2	C3	176.5°	180.0°
C7	C1	C2	H2	3.5°	0.2°
C7	C1	C6	C5	177.1°	179.9°
C7	C1	C6	H6	2.9°	0.2°
C1	C7	C8	H71	118.4°	121.7°
C1	C7	C8	H72	120.0°	121.8°
C1	C7	H71	H72	119.0°	118.2°
C1	C7	C8	N9	57.3°	178.2°
C1	C7	C8	H81	177.7°	59.9°
C1	C7	C8	H82	62.7°	57.5°
C2	C3	C4	H3	180.0°	179.6°
C2	C3	C4	C5	1.7°	0.5°
C2	C3	C4	S	177.7°	179.9°
H2	C2	C3	C4	179.7°	179.8°
H2	C2	C3	H3	0.3°	0.2°
C3	C4	C5	S	179.4°	179.4°
C3	C4	C5	C6	2.4°	0.5°
C3	C4	C5	H5	177.6°	179.8°
C3	C4	S	N1	97.8°	81.5°
C3	C4	S	O1	20.0°	162.9°
C3	C4	S	O2	147.1°	33.7°
H3	C3	C4	C5	178.3°	179.9°
H3	C3	C4	S	2.3°	0.5°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	179.1°	179.8°
C5	C4	S	N1	82.7°	97.9°
C5	C4	S	O1	159.5°	17.7°
C5	C4	S	O2	32.3°	146.9°
S	C4	C5	C6	177.1°	179.8°
S	C4	C5	H5	2.9°	0.4°
C4	S	N1	O1	119.5°	116.4°
C4	S	N1	O2	117.0°	115.6°
C4	S	N1	HN11	18.6°	176.3°
C4	S	N1	HN12	138.6°	48.3°
C4	S	O1	O2	123.6°	122.8°
H5	C5	C6	H6	0.9°	0.1°
C8	C7	H71	H72	119.0°	117.5°
C7	C8	N9	H81	120.3°	121.7°
C7	C8	N9	H82	120.0°	120.7°
C7	C8	H81	H82	120.2°	118.1°
C7	C8	N9	C10	179.3°	85.5°
C7	C8	N9	HN9	0.7°	97.1°
H71	C7	C8	N9	61.1°	56.5°
H71	C7	C8	H81	59.2°	178.4°
H71	C7	C8	H82	178.9°	64.2°
H72	C7	C8	N9	177.3°	60.1°
H72	C7	C8	H81	62.3°	61.8°
H72	C7	C8	H82	57.3°	179.3°
N9	C8	H81	H82	120.2°	118.2°
C8	N9	C10	C13	3.7°	171.7°
C8	N9	C10	HN9	180.0°	177.2°
C8	N9	C10	O10	175.7°	5.4°
H81	C8	N9	C10	60.4°	36.2°
H81	C8	N9	HN9	119.6°	141.2°
H82	C8	N9	C10	59.2°	153.8°
H82	C8	N9	HN9	120.7°	23.6°
C14	C16	C15	H16	180.0°	179.5°
C16	C14	C13	C10	179.0°	180.0°
C16	C14	C13	C11	1.3°	0.5°
C14	C16	C15	C12	0.8°	0.9°
C16	C14	C13	H14	180.0°	179.7°
C14	C16	C15	C17	179.9°	179.3°
C16	C15	C12	C11	0.5°	1.0°
C16	C15	C12	C17	179.1°	178.4°
C16	C15	C12	H12	179.5°	179.6°
C15	C16	C14	C13	0.1°	0.7°
C15	C16	C14	H14	180.0°	179.6°
C16	C15	C17	N18	56.5°	63.0°
C16	C15	C17	H171	62.7°	174.5°
C16	C15	C17	H172	176.5°	58.8°
H16	C16	C15	C12	179.2°	179.6°
H16	C16	C14	C13	180.0°	179.8°
H16	C16	C14	H14	0.0°	0.1°
H16	C16	C15	C17	0.1°	1.2°
C13	C10	N9	O10	179.4°	177.1°
C10	C13	C11	C12	179.2°	179.9°
C10	C13	C11	C14	177.7°	179.5°
C10	C13	C11	H11	0.8°	0.6°
C10	C13	C14	H14	1.1°	0.2°
C13	C10	N9	HN9	176.3°	11.1°
N9	C10	C13	C11	104.1°	6.6°
N9	C10	C13	C14	78.2°	172.9°
O10	C10	C13	C11	75.3°	170.6°
O10	C10	C13	C14	102.4°	9.9°
O10	C10	N9	HN9	4.4°	171.8°
C12	C11	C13	H11	180.0°	179.3°
C11	C12	C15	H12	180.0°	179.4°
C12	C11	C13	C14	1.5°	0.6°
C11	C12	C15	C17	179.6°	179.4°
C13	C11	C12	C15	0.6°	0.9°
C13	C11	C12	H12	179.4°	179.7°
C11	C13	C14	H14	178.8°	179.8°
H11	C11	C12	C15	179.4°	179.9°
H11	C11	C12	H12	0.6°	0.5°
H11	C11	C13	C14	178.5°	179.9°
C12	C15	C17	N18	124.5°	118.6°
C12	C15	C17	H171	116.4°	3.9°
C12	C15	C17	H172	4.5°	119.6°
H12	C12	C15	C17	0.4°	1.2°
C15	C17	N18	H171	119.1°	122.6°
C15	C17	N18	H172	120.0°	120.9°
C15	C17	H171	H172	119.4°	116.1°
C15	C17	N18	C19	61.4°	78.5°
C15	C17	N18	C21	171.8°	136.9°
N18	C17	H171	H172	119.4°	117.9°
C17	N18	C19	C20	119.2°	122.0°
C17	N18	C19	C21	125.6°	144.0°
C17	N18	C19	H191	0.6°	116.5°
C17	N18	C19	H192	120.9°	1.1°
C17	N18	C21	C22	171.5°	94.4°
C17	N18	C21	H211	69.6°	26.9°
C17	N18	C21	H212	51.5°	144.7°
H171	C17	N18	C19	179.5°	44.1°
H171	C17	N18	C21	52.7°	100.5°
H172	C17	N18	C19	58.6°	160.6°
H172	C17	N18	C21	68.2°	16.1°
C20	C19	N18	H191	119.8°	121.6°
C20	C19	N18	H192	120.0°	120.9°
C20	C19	H191	H192	119.8°	116.4°
C19	C20	O3	O5	179.0°	179.9°
C20	C19	N18	C21	115.2°	94.0°
C19	C20	O3	CU	87.4°	67.1°
N18	C19	H191	H192	119.9°	119.4°
N18	C19	C20	O3	93.3°	86.7°
N18	C19	C20	O5	87.8°	93.4°
C19	N18	C21	C22	61.8°	121.4°
C19	N18	C21	H211	57.2°	117.2°
C19	N18	C21	H212	178.2°	0.5°
H191	C19	C20	O3	146.9°	35.8°
H191	C19	C20	O5	32.0°	144.1°
H191	C19	N18	C21	125.0°	27.6°
H192	C19	C20	O3	26.7°	151.4°
H192	C19	C20	O5	152.2°	28.5°
H192	C19	N18	C21	4.7°	145.1°
C20	O3	CU	O4	68.6°	39.3°
O5	C20	O3	CU	93.6°	113.0°
C22	C21	N18	H211	118.9°	121.3°
C22	C21	N18	H212	120.0°	120.9°
C22	C21	H211	H212	119.3°	116.4°
C21	C22	O4	O6	179.8°	179.9°
C21	C22	O4	CU	103.6°	33.6°
N18	C21	H211	H212	119.3°	119.9°
N18	C21	C22	O4	61.4°	92.2°
N18	C21	C22	O6	118.5°	87.9°
H211	C21	C22	O4	179.7°	145.5°
H211	C21	C22	O6	0.4°	34.4°
H212	C21	C22	O4	58.6°	30.0°
H212	C21	C22	O6	121.5°	149.9°
C22	O4	CU	O3	17.8°	12.1°
O6	C22	O4	CU	76.2°	146.5°
S	N1	HN11	HN12	120.0°	134.2°
N1	S	O1	O2	117.6°	121.0°
HN11	N1	S	O1	138.1°	59.9°
HN11	N1	S	O2	98.4°	68.1°
HN12	N1	S	O1	101.9°	164.6°
HN12	N1	S	O2	21.7°	67.3°

Definition date:	2006-02-02
Last modified:	2026-07-31
Release status:	REL
Processing site:	RCSB