IIB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.44Å	Aromatic
C1	C6	sing	1.39Å	1.43Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.39Å	1.45Å	Aromatic
C2	C11	sing	1.51Å	1.48Å
C3	C4	doub	1.41Å	1.46Å	Aromatic
C3	N7	sing	1.37Å	1.44Å	Aromatic
C4	C5	sing	1.40Å	1.44Å	Aromatic
C4	C9	sing	1.47Å	1.43Å	Aromatic
C5	C6	doub	1.37Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N7	C8	sing	1.37Å	1.42Å	Aromatic
N7	C37	sing	1.46Å	1.51Å
C8	C9	doub	1.39Å	1.42Å	Aromatic
C8	C10	sing	1.47Å	1.43Å
C9	C7	sing	1.43Å	1.46Å
C10	N11	sing	1.35Å	1.35Å
C10	O56	doub	1.22Å	1.23Å
N11	C12	sing	1.47Å	1.47Å
N11	H11	sing	0.97Å	1.00Å
C12	C13	sing	1.53Å	1.53Å
C12	C17	sing	1.53Å	1.55Å
C12	H12	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.55Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C14	N15	sing	1.47Å	1.51Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
N15	C16	sing	1.47Å	1.48Å
N15	C27	sing	1.47Å	1.51Å
C16	C17	sing	1.53Å	1.54Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C27	C28	sing	1.53Å	1.53Å
C27	C32	sing	1.53Å	1.55Å
C27	H27	sing	1.09Å	1.10Å
C28	H281	sing	1.09Å	1.10Å
C28	H282	sing	1.09Å	1.10Å
C28	H283	sing	1.09Å	1.10Å
C32	H321	sing	1.09Å	1.10Å
C32	H322	sing	1.09Å	1.10Å
C32	H323	sing	1.09Å	1.10Å
C37	C38	sing	1.51Å	1.51Å
C37	H371	sing	1.09Å	1.10Å
C37	H372	sing	1.09Å	1.10Å
C38	N41	doub	1.30Å	1.36Å	Aromatic
C38	C44	sing	1.41Å	1.40Å	Aromatic
N41	O42	sing	1.21Å	1.30Å	Aromatic
O42	C43	sing	1.35Å	1.35Å	Aromatic
C43	C44	doub	1.37Å	1.38Å	Aromatic
C43	C45	sing	1.47Å	1.48Å	Aromatic
C44	H44	sing	1.08Å	1.08Å
C45	S46	sing	1.78Å	1.68Å	Aromatic
C45	C49	doub	1.38Å	1.42Å	Aromatic
S46	C47	sing	1.79Å	1.69Å	Aromatic
C47	C48	doub	1.36Å	1.41Å	Aromatic
C47	CL50	sing	1.74Å	1.71Å
C48	C49	sing	1.38Å	1.42Å	Aromatic
C48	H48	sing	1.08Å	1.08Å
C49	H49	sing	1.08Å	1.08Å
C7	N1	trip	1.14Å	1.15Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.0°	120.7°
C2	C1	H1	119.5°	119.6°
C1	C2	C3	120.7°	119.9°
C1	C2	C11	113.3°	120.1°
C6	C1	H1	119.5°	119.6°
C1	C6	C5	119.2°	120.5°
C1	C6	H6	120.4°	119.8°
C3	C2	C11	125.9°	120.1°
C2	C3	C4	117.5°	119.1°
C2	C3	N7	136.9°	132.9°
C2	C11	H111	109.5°	109.5°
C2	C11	H112	109.5°	109.5°
C2	C11	H113	109.5°	109.5°
C4	C3	N7	105.6°	108.0°
C3	C4	C5	120.6°	120.0°
C3	C4	C9	107.2°	106.2°
C3	N7	C8	111.0°	110.3°
C3	N7	C37	124.6°	124.8°
C5	C4	C9	132.2°	133.7°
C4	C5	C6	121.0°	119.8°
C4	C5	H5	119.5°	120.1°
C4	C9	C8	110.2°	106.4°
C4	C9	C7	122.0°	126.8°
C6	C5	H5	119.5°	120.1°
C5	C6	H6	120.4°	119.7°
C8	N7	C37	124.4°	124.9°
N7	C8	C9	106.0°	109.1°
N7	C8	C10	127.3°	125.4°
N7	C37	C38	116.8°	109.5°
N7	C37	H371	105.4°	109.5°
N7	C37	H372	107.1°	109.5°
C9	C8	C10	126.7°	125.5°
C8	C9	C7	127.8°	126.8°
C8	C10	N11	118.7°	120.0°
C8	C10	O56	120.4°	120.0°
C9	C7	N1	177.8°	180.0°
N11	C10	O56	120.8°	120.0°
C10	N11	C12	122.9°	120.0°
C10	N11	H11	118.6°	120.0°
C12	N11	H11	118.6°	120.0°
N11	C12	C13	111.6°	109.5°
N11	C12	C17	111.4°	109.6°
N11	C12	H12	107.3°	109.7°
C13	C12	C17	111.5°	109.0°
C13	C12	H12	107.3°	109.5°
C12	C13	C14	109.3°	109.2°
C12	C13	H131	109.5°	109.5°
C12	C13	H132	109.5°	109.5°
C17	C12	H12	107.5°	109.6°
C12	C17	C16	110.4°	109.2°
C12	C17	H171	109.0°	109.5°
C12	C17	H172	109.2°	109.5°
C14	C13	H131	109.6°	109.5°
C14	C13	H132	109.5°	109.5°
C13	C14	N15	111.8°	109.8°
C13	C14	H141	108.1°	109.4°
C13	C14	H142	108.7°	109.4°
H131	C13	H132	109.4°	109.6°
N15	C14	H141	108.2°	109.4°
N15	C14	H142	108.7°	109.4°
C14	N15	C16	113.7°	107.3°
C14	N15	C27	117.2°	106.7°
H141	C14	H142	111.3°	109.4°
C16	N15	C27	107.6°	106.7°
N15	C16	C17	109.1°	109.8°
N15	C16	H161	109.7°	109.5°
N15	C16	H162	109.6°	109.4°
N15	C27	C28	107.4°	109.4°
N15	C27	C32	114.0°	109.5°
N15	C27	H27	108.0°	109.5°
C17	C16	H161	109.7°	109.4°
C17	C16	H162	109.6°	109.4°
C16	C17	H171	109.0°	109.5°
C16	C17	H172	109.2°	109.5°
H161	C16	H162	109.1°	109.3°
H171	C17	H172	110.2°	109.6°
C28	C27	C32	110.0°	109.5°
C28	C27	H27	112.1°	109.5°
C27	C28	H281	109.5°	109.5°
C27	C28	H282	109.4°	109.5°
C27	C28	H283	109.5°	109.5°
C32	C27	H27	105.3°	109.5°
C27	C32	H321	109.4°	109.5°
C27	C32	H322	109.5°	109.5°
C27	C32	H323	109.5°	109.4°
H281	C28	H282	109.5°	109.4°
H281	C28	H283	109.5°	109.5°
H282	C28	H283	109.5°	109.5°
H321	C32	H322	109.5°	109.5°
H321	C32	H323	109.5°	109.4°
H322	C32	H323	109.5°	109.5°
C38	C37	H371	105.4°	109.5°
C38	C37	H372	107.1°	109.4°
C37	C38	N41	121.2°	126.7°
C37	C38	C44	127.0°	126.7°
H371	C37	H372	115.4°	109.4°
N41	C38	C44	111.8°	106.7°
C38	N41	O42	106.3°	112.0°
C38	C44	C43	100.6°	103.9°
C38	C44	H44	129.7°	128.1°
N41	O42	C43	110.1°	111.4°
O42	C43	C44	111.1°	106.1°
O42	C43	C45	125.1°	126.9°
C44	C43	C45	123.8°	127.0°
C43	C44	H44	129.7°	128.1°
C43	C45	S46	120.6°	129.1°
C43	C45	C49	123.8°	129.1°
S46	C45	C49	115.6°	101.9°
C45	S46	C47	90.0°	98.2°
C45	C49	C48	109.3°	118.4°
C45	C49	H49	125.4°	120.9°
S46	C47	C48	114.9°	102.3°
S46	C47	CL50	120.4°	128.9°
C48	C47	CL50	124.6°	128.8°
C47	C48	C49	110.2°	119.3°
C47	C48	H48	124.9°	120.4°
C49	C48	H48	124.9°	120.4°
C48	C49	H49	125.4°	120.8°
H111	C11	H112	109.5°	109.5°
H111	C11	H113	109.4°	109.4°
H112	C11	H113	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	C11	179.8°	179.9°
C1	C2	C3	C4	0.1°	0.1°
C1	C2	C3	N7	179.9°	180.0°
C2	C1	C6	C5	0.0°	0.1°
C2	C1	C6	H6	180.0°	180.0°
C1	C2	C11	H111	69.8°	95.7°
C1	C2	C11	H112	170.2°	24.4°
C1	C2	C11	H113	50.2°	144.3°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	C11	179.8°	179.9°
C1	C6	C5	C4	0.0°	0.1°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	180.0°	180.0°
H1	C1	C2	C3	179.9°	180.0°
H1	C1	C2	C11	0.3°	0.1°
H1	C1	C6	C5	179.9°	179.9°
H1	C1	C6	H6	0.1°	0.1°
C2	C3	C4	N7	180.0°	179.9°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	C9	179.9°	179.8°
C2	C3	N7	C8	179.6°	180.0°
C2	C3	N7	C37	0.3°	0.1°
C3	C2	C11	H111	110.4°	84.2°
C3	C2	C11	H112	9.6°	155.7°
C3	C2	C11	H113	129.6°	35.8°
C11	C2	C3	C4	179.7°	180.0°
C11	C2	C3	N7	0.3°	0.1°
C2	C11	H111	H112	120.0°	120.0°
C2	C11	H111	H113	120.0°	120.0°
C2	C11	H112	H113	120.0°	120.0°
C3	C4	C5	C9	179.9°	179.6°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H5	180.0°	180.0°
C4	C3	N7	C8	0.4°	0.1°
C4	C3	N7	C37	179.7°	180.0°
C3	C4	C9	C8	0.2°	0.4°
C3	C4	C9	C7	179.9°	179.7°
N7	C3	C4	C5	179.9°	180.0°
N7	C3	C4	C9	0.1°	0.3°
C3	N7	C8	C37	179.9°	179.9°
C3	N7	C8	C9	0.5°	0.2°
C3	N7	C8	C10	179.2°	180.0°
C3	N7	C37	C38	103.1°	90.2°
C3	N7	C37	H371	13.5°	149.8°
C3	N7	C37	H372	136.8°	29.8°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	180.0°	180.0°
C5	C4	C9	C8	179.7°	179.9°
C5	C4	C9	C7	0.2°	0.0°
C9	C4	C5	C6	179.8°	179.6°
C9	C4	C5	H5	0.2°	0.3°
C4	C9	C8	N7	0.4°	0.4°
C4	C9	C8	C7	179.9°	179.9°
C4	C9	C8	C10	179.3°	179.8°
C4	C9	C7	N1	64.8°	167.4°
H5	C5	C6	H6	0.0°	0.1°
N7	C8	C9	C10	179.8°	179.8°
N7	C8	C9	C7	179.6°	179.7°
N7	C8	C10	N11	136.6°	85.4°
N7	C8	C10	O56	46.0°	94.6°
C8	N7	C37	C38	76.8°	89.9°
C8	N7	C37	H371	166.6°	30.1°
C8	N7	C37	H372	43.2°	150.1°
C37	N7	C8	C9	179.5°	179.7°
C37	N7	C8	C10	0.7°	0.1°
N7	C37	C38	H371	116.6°	120.0°
N7	C37	C38	H372	120.0°	120.0°
N7	C37	H371	H372	117.9°	120.0°
N7	C37	C38	N41	176.6°	55.4°
N7	C37	C38	C44	2.8°	125.0°
C9	C8	C10	N11	43.7°	94.3°
C9	C8	C10	O56	133.7°	85.6°
C8	C9	C7	N1	115.3°	12.7°
C10	C8	C9	C7	0.6°	0.1°
C8	C10	N11	O56	177.3°	179.9°
C8	C10	N11	C12	168.2°	174.9°
C8	C10	N11	H11	11.8°	5.1°
C10	N11	C12	H11	180.0°	180.0°
C10	N11	C12	C13	127.5°	85.5°
C10	N11	C12	C17	107.1°	155.0°
C10	N11	C12	H12	10.3°	34.7°
O56	C10	N11	C12	9.1°	5.1°
O56	C10	N11	H11	170.9°	174.9°
N11	C12	C13	C17	125.3°	119.8°
N11	C12	C13	H12	117.2°	120.3°
N11	C12	C17	H12	117.3°	120.4°
N11	C12	C13	C14	180.0°	175.4°
N11	C12	C13	H131	59.9°	55.5°
N11	C12	C13	H132	60.0°	64.6°
N11	C12	C17	C16	176.4°	175.4°
N11	C12	C17	H171	56.8°	55.5°
N11	C12	C17	H172	63.6°	64.7°
H11	N11	C12	C13	52.5°	94.5°
H11	N11	C12	C17	72.9°	25.0°
H11	N11	C12	H12	169.7°	145.3°
C13	C12	C17	H12	117.3°	119.8°
C12	C13	C14	H131	120.0°	119.9°
C12	C13	C14	H132	120.0°	119.9°
C12	C13	H131	H132	120.0°	120.1°
C12	C13	C14	N15	52.7°	61.4°
C12	C13	C14	H141	171.7°	58.7°
C12	C13	C14	H142	67.3°	178.5°
C13	C12	C17	C16	58.1°	55.6°
C13	C12	C17	H171	177.8°	64.3°
C13	C12	C17	H172	61.9°	175.5°
C17	C12	C13	C14	54.7°	55.6°
C17	C12	C13	H131	65.4°	64.3°
C17	C12	C13	H132	174.6°	175.5°
C12	C17	C16	N15	57.6°	61.4°
C12	C17	C16	H171	119.6°	119.9°
C12	C17	C16	H172	120.0°	119.9°
C12	C17	C16	H161	177.8°	178.5°
C12	C17	C16	H162	62.4°	58.8°
C12	C17	H171	H172	119.8°	120.2°
H12	C12	C13	C14	62.8°	64.3°
H12	C12	C13	H131	177.2°	175.8°
H12	C12	C13	H132	57.2°	55.7°
H12	C12	C17	C16	59.1°	64.3°
H12	C12	C17	H171	60.5°	175.9°
H12	C12	C17	H172	179.1°	55.7°
C14	C13	H131	H132	120.1°	120.2°
C13	C14	N15	H141	119.0°	120.1°
C13	C14	N15	H142	120.0°	120.1°
C13	C14	H141	H142	119.3°	119.9°
C13	C14	N15	C16	56.0°	65.6°
C13	C14	N15	C27	177.3°	179.7°
H131	C13	C14	N15	67.3°	58.5°
H131	C13	C14	H141	51.7°	178.6°
H131	C13	C14	H142	172.7°	61.6°
H132	C13	C14	N15	172.7°	178.7°
H132	C13	C14	H141	68.3°	61.2°
H132	C13	C14	H142	52.7°	58.6°
N15	C14	H141	H142	119.4°	119.8°
C14	N15	C16	C27	131.6°	114.1°
C14	N15	C16	C17	57.4°	65.6°
C14	N15	C16	H161	177.6°	174.3°
C14	N15	C16	H162	62.6°	54.5°
C14	N15	C27	C28	122.4°	177.1°
C14	N15	C27	C32	0.2°	63.0°
C14	N15	C27	H27	116.5°	57.1°
H141	C14	N15	C16	175.0°	54.5°
H141	C14	N15	C27	58.3°	59.6°
H142	C14	N15	C16	64.0°	174.3°
H142	C14	N15	C27	62.7°	60.2°
N15	C16	C17	H161	120.2°	120.2°
N15	C16	C17	H162	120.0°	120.2°
N15	C16	H161	H162	120.1°	119.8°
N15	C16	C17	H171	177.3°	58.5°
N15	C16	C17	H172	62.4°	178.7°
C16	N15	C27	C28	108.0°	62.6°
C16	N15	C27	C32	129.8°	177.5°
C16	N15	C27	H27	13.2°	57.4°
C27	N15	C16	C17	171.0°	179.7°
C27	N15	C16	H161	50.8°	60.2°
C27	N15	C16	H162	69.0°	59.5°
N15	C27	C28	C32	124.6°	120.0°
N15	C27	C28	H27	118.5°	120.0°
N15	C27	C32	H27	118.2°	120.1°
N15	C27	C28	H281	143.5°	180.0°
N15	C27	C28	H282	96.5°	60.0°
N15	C27	C28	H283	23.5°	60.0°
N15	C27	C32	H321	26.5°	172.5°
N15	C27	C32	H322	93.5°	52.4°
N15	C27	C32	H323	146.5°	67.5°
C17	C16	H161	H162	120.1°	119.8°
C16	C17	H171	H172	119.7°	120.1°
H161	C16	C17	H171	62.6°	61.6°
H161	C16	C17	H172	57.8°	58.5°
H162	C16	C17	H171	57.3°	178.7°
H162	C16	C17	H172	177.6°	61.2°
C28	C27	C32	H27	121.1°	120.0°
C27	C28	H281	H282	120.0°	120.0°
C27	C28	H281	H283	120.0°	120.0°
C27	C28	H282	H283	120.0°	120.0°
C28	C27	C32	H321	94.2°	52.6°
C28	C27	C32	H322	145.7°	67.5°
C28	C27	C32	H323	25.7°	172.5°
C32	C27	C28	H281	18.8°	60.0°
C32	C27	C28	H282	138.8°	180.0°
C32	C27	C28	H283	101.2°	60.0°
C27	C32	H321	H322	120.0°	120.1°
C27	C32	H321	H323	120.0°	119.9°
C27	C32	H322	H323	120.0°	120.0°
H27	C27	C28	H281	98.0°	60.0°
H27	C27	C28	H282	22.0°	60.0°
H27	C27	C28	H283	142.0°	180.0°
H27	C27	C32	H321	144.7°	67.4°
H27	C27	C32	H322	24.7°	172.5°
H27	C27	C32	H323	95.3°	52.5°
H281	C28	H282	H283	120.0°	120.0°
H321	C32	H322	H323	120.0°	120.0°
C38	C37	H371	H372	118.0°	120.0°
C37	C38	N41	C44	179.5°	179.7°
C37	C38	N41	O42	179.4°	179.8°
C37	C38	C44	C43	179.4°	180.0°
C37	C38	C44	H44	0.7°	0.1°
H371	C37	C38	N41	66.8°	175.4°
H371	C37	C38	C44	113.8°	5.0°
H372	C37	C38	N41	56.6°	64.7°
H372	C37	C38	C44	122.8°	114.9°
C38	N41	O42	C43	0.1°	0.5°
N41	C38	C44	C43	0.1°	0.3°
N41	C38	C44	H44	179.9°	179.8°
C44	C38	N41	O42	0.1°	0.5°
C38	C44	C43	O42	0.0°	0.1°
C38	C44	C43	H44	180.0°	179.9°
C38	C44	C43	C45	178.7°	180.0°
N41	O42	C43	C44	0.1°	0.3°
N41	O42	C43	C45	178.7°	179.7°
O42	C43	C44	C45	178.7°	180.0°
O42	C43	C44	H44	180.0°	180.0°
O42	C43	C45	S46	28.3°	180.0°
O42	C43	C45	C49	152.9°	0.3°
C44	C43	C45	S46	150.2°	0.0°
C44	C43	C45	C49	28.6°	179.7°
C45	C43	C44	H44	1.4°	0.0°
C43	C45	S46	C49	178.8°	179.8°
C43	C45	S46	C47	178.4°	180.0°
C43	C45	C49	C48	178.5°	179.8°
C43	C45	C49	H49	1.5°	0.3°
C45	S46	C47	C48	0.5°	0.0°
C45	S46	C47	CL50	178.9°	180.0°
S46	C45	C49	C48	0.3°	0.4°
S46	C45	C49	H49	179.7°	179.9°
C49	C45	S46	C47	0.4°	0.3°
C45	C49	C48	C47	0.1°	0.5°
C45	C49	C48	H49	180.0°	179.5°
C45	C49	C48	H48	179.9°	179.7°
S46	C47	C48	CL50	179.3°	179.9°
S46	C47	C48	C49	0.4°	0.2°
S46	C47	C48	H48	179.6°	179.9°
C47	C48	C49	H48	180.0°	179.8°
C47	C48	C49	H49	179.9°	180.0°
CL50	C47	C48	C49	178.9°	179.7°
CL50	C47	C48	H48	1.1°	0.2°
H48	C48	C49	H49	0.1°	0.2°
H111	C11	H112	H113	120.0°	120.0°

Definition date:	2005-04-27
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	2BQ6