434

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.53Å
C1	O4	sing	1.44Å	1.43Å
C1	C8	sing	1.55Å	1.53Å
C1	H1	sing	1.09Å	1.11Å
C2	C49	doub	1.38Å	1.40Å	Aromatic
C2	C57	sing	1.38Å	1.41Å	Aromatic
O4	C5	sing	1.43Å	1.42Å
C5	C6	sing	1.54Å	1.50Å
C5	C10	sing	1.50Å	1.52Å
C5	C13	sing	1.51Å	1.50Å
C6	C8	sing	1.55Å	1.49Å
C6	C24	sing	1.51Å	1.50Å
C6	H6	sing	1.09Å	1.11Å
C8	C28	sing	1.51Å	1.51Å
C8	H8	sing	1.09Å	1.12Å
C10	C11	sing	1.48Å	1.47Å
C10	O12	doub	1.21Å	1.23Å
C11	C15	doub	1.40Å	1.40Å	Aromatic
C11	C23	sing	1.41Å	1.39Å	Aromatic
C13	O14	doub	1.21Å	1.21Å
C13	C23	sing	1.47Å	1.47Å
C15	C17	sing	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C17	C19	doub	1.38Å	1.40Å	Aromatic
C17	C3	sing	1.51Å	1.53Å
C19	C21	sing	1.38Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C21	C23	doub	1.40Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C24	O25	doub	1.21Å	1.22Å
C24	O26	sing	1.34Å	1.26Å
O26	H26	sing	0.97Å	0.95Å
C28	O29	doub	1.21Å	1.21Å
C28	N30	sing	1.35Å	1.38Å
N30	C31	sing	1.40Å	1.43Å
N30	H30	sing	0.97Å	1.02Å
C31	C33	doub	1.39Å	1.40Å	Aromatic
C31	C41	sing	1.39Å	1.40Å	Aromatic
C33	C35	sing	1.38Å	1.39Å	Aromatic
C33	H33	sing	1.08Å	1.10Å
C35	C37	doub	1.39Å	1.41Å	Aromatic
C35	H35	sing	1.08Å	1.10Å
C37	C38	sing	1.48Å	1.47Å	Aromatic
C37	C39	sing	1.39Å	1.40Å	Aromatic
C38	N43	sing	1.32Å	1.38Å	Aromatic
C38	C47	doub	1.37Å	1.38Å	Aromatic
C39	C41	doub	1.38Å	1.38Å	Aromatic
C39	H39	sing	1.08Å	1.10Å
C41	H41	sing	1.08Å	1.10Å
N43	N44	doub	1.28Å	1.33Å	Aromatic
N44	S46	sing	1.58Å	1.65Å	Aromatic
S46	C47	sing	1.73Å	1.68Å	Aromatic
C47	H47	sing	1.08Å	1.10Å
C49	C51	sing	1.38Å	1.39Å	Aromatic
C49	H49	sing	1.08Å	1.10Å
C51	C53	doub	1.38Å	1.41Å	Aromatic
C51	CL1	sing	1.73Å	1.71Å
C53	C55	sing	1.38Å	1.40Å	Aromatic
C53	CL2	sing	1.74Å	1.71Å
C55	C57	doub	1.38Å	1.40Å	Aromatic
C55	H55	sing	1.08Å	1.10Å
C57	H57	sing	1.08Å	1.10Å
C3	H31	sing	1.09Å	1.11Å
C3	H32	sing	1.09Å	1.11Å
C3	H33A	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O4	118.2°	110.6°
C2	C1	C8	118.3°	110.7°
C2	C1	H1	94.4°	110.5°
C1	C2	C49	120.6°	120.0°
C1	C2	C57	120.9°	119.9°
O4	C1	C8	108.1°	103.6°
O4	C1	H1	108.2°	110.6°
C1	O4	C5	109.4°	106.9°
C8	C1	H1	107.9°	110.6°
C1	C8	C6	104.8°	102.1°
C1	C8	C28	117.1°	110.9°
C1	C8	H8	114.3°	110.9°
C49	C2	C57	118.5°	120.0°
C2	C49	C51	121.2°	120.1°
C2	C49	H49	119.7°	120.0°
C2	C57	C55	120.6°	120.0°
C2	C57	H57	120.2°	120.0°
O4	C5	C6	109.3°	107.8°
O4	C5	C10	109.2°	111.0°
O4	C5	C13	115.3°	110.9°
C6	C5	C10	113.4°	110.6°
C6	C5	C13	105.6°	110.5°
C5	C6	C8	106.2°	104.0°
C5	C6	C24	115.5°	110.6°
C5	C6	H6	110.6°	110.6°
C10	C5	C13	104.0°	106.2°
C5	C10	C11	107.9°	107.1°
C5	C10	O12	126.0°	126.4°
C5	C13	O14	126.1°	126.4°
C5	C13	C23	108.6°	107.1°
C8	C6	C24	116.7°	110.5°
C8	C6	H6	109.1°	110.6°
C6	C8	C28	122.9°	111.0°
C6	C8	H8	106.8°	110.8°
C24	C6	H6	98.4°	110.5°
C6	C24	O25	126.5°	120.0°
C6	C24	O26	111.1°	120.0°
C28	C8	H8	90.1°	110.8°
C8	C28	O29	127.0°	120.0°
C8	C28	N30	107.1°	120.0°
C11	C10	O12	126.1°	126.5°
C10	C11	C15	128.8°	130.7°
C10	C11	C23	109.4°	109.8°
C15	C11	C23	121.7°	119.5°
C11	C15	C17	117.2°	120.1°
C11	C15	H15	121.0°	119.9°
C11	C23	C13	110.0°	109.8°
C11	C23	C21	121.7°	119.5°
O14	C13	C23	125.3°	126.5°
C13	C23	C21	128.3°	130.7°
C17	C15	H15	121.9°	119.9°
C15	C17	C19	120.7°	120.3°
C15	C17	C3	120.0°	119.8°
C19	C17	C3	119.3°	119.8°
C17	C19	C21	121.3°	120.5°
C17	C19	H19	119.3°	119.7°
C17	C3	H31	120.0°	109.4°
C17	C3	H32	108.4°	109.5°
C17	C3	H33A	108.4°	109.4°
C21	C19	H19	119.4°	119.8°
C19	C21	C23	117.4°	120.1°
C19	C21	H21	122.0°	119.9°
C23	C21	H21	120.7°	120.0°
O25	C24	O26	122.3°	120.0°
C24	O26	H26	111.1°	120.0°
O29	C28	N30	125.8°	120.0°
C28	N30	C31	120.8°	120.0°
C28	N30	H30	117.9°	120.0°
C31	N30	H30	121.3°	120.0°
N30	C31	C33	121.2°	119.9°
N30	C31	C41	120.0°	120.0°
C33	C31	C41	118.9°	120.1°
C31	C33	C35	120.4°	120.1°
C31	C33	H33	120.0°	120.0°
C31	C41	C39	120.9°	120.0°
C31	C41	H41	120.1°	119.9°
C35	C33	H33	119.6°	120.0°
C33	C35	C37	120.8°	119.9°
C33	C35	H35	119.0°	120.1°
C37	C35	H35	120.2°	120.0°
C35	C37	C38	120.2°	120.0°
C35	C37	C39	118.2°	119.9°
C38	C37	C39	121.6°	120.1°
C37	C38	N43	121.5°	123.2°
C37	C38	C47	124.0°	123.2°
C37	C39	C41	120.8°	120.0°
C37	C39	H39	120.3°	120.0°
N43	C38	C47	114.5°	113.6°
C38	N43	N44	108.1°	120.2°
C38	C47	S46	109.8°	101.1°
C38	C47	H47	117.2°	129.4°
C41	C39	H39	118.9°	120.0°
C39	C41	H41	119.0°	120.0°
N43	N44	S46	116.9°	105.7°
N44	S46	C47	90.7°	99.3°
S46	C47	H47	133.1°	129.5°
C51	C49	H49	119.2°	120.0°
C49	C51	C53	120.2°	119.9°
C49	C51	CL1	118.1°	120.1°
C53	C51	CL1	121.7°	120.0°
C51	C53	C55	119.2°	119.9°
C51	C53	CL2	121.8°	120.0°
C55	C53	CL2	119.0°	120.0°
C53	C55	C57	120.5°	120.0°
C53	C55	H55	119.7°	119.9°
C57	C55	H55	119.9°	120.1°
C55	C57	H57	119.2°	120.0°
H31	C3	H32	108.5°	109.5°
H31	C3	H33A	108.5°	109.5°
H32	C3	H33A	101.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O4	C8	137.9°	118.7°
C2	C1	O4	H1	105.5°	122.8°
C2	C1	C8	H1	105.4°	122.8°
C1	C2	C49	C57	179.3°	179.7°
C2	C1	O4	C5	131.7°	158.1°
C2	C1	C8	C6	124.8°	155.4°
C2	C1	C8	C28	15.1°	37.1°
C2	C1	C8	H8	118.7°	86.5°
C1	C2	C49	C51	179.0°	179.7°
C1	C2	C49	H49	1.0°	0.3°
C1	C2	C57	C55	179.0°	180.0°
C1	C2	C57	H57	0.9°	0.1°
O4	C1	C8	H1	116.8°	118.5°
O4	C1	C2	C49	148.2°	151.7°
O4	C1	C2	C57	32.5°	28.6°
C1	O4	C5	C6	3.2°	25.8°
C1	O4	C5	C10	127.8°	147.0°
C1	O4	C5	C13	115.6°	95.2°
O4	C1	C8	C6	13.0°	36.7°
O4	C1	C8	C28	152.9°	81.5°
O4	C1	C8	H8	103.5°	154.9°
C8	C1	C2	C49	78.2°	94.0°
C8	C1	C2	C57	101.1°	85.7°
C8	C1	O4	C5	6.2°	39.4°
C1	C8	C6	C5	14.5°	21.0°
C1	C8	C6	C28	137.0°	118.2°
C1	C8	C6	H8	121.6°	118.2°
C1	C8	C6	C24	115.9°	139.7°
C1	C8	C6	H6	133.7°	97.7°
C1	C8	C28	H8	117.6°	123.7°
C1	C8	C28	O29	97.3°	49.0°
C1	C8	C28	N30	83.9°	131.1°
H1	C1	C2	C49	34.9°	28.9°
H1	C1	C2	C57	145.9°	151.4°
H1	C1	O4	C5	122.8°	79.1°
H1	C1	C8	C6	129.8°	81.8°
H1	C1	C8	C28	90.3°	159.9°
H1	C1	C8	H8	13.3°	36.4°
C2	C49	C51	H49	180.0°	179.5°
C2	C49	C51	C53	0.0°	0.6°
C2	C49	C51	CL1	179.7°	179.7°
C49	C2	C57	C55	0.2°	0.4°
C49	C2	C57	H57	179.8°	179.8°
C57	C2	C49	C51	0.2°	0.6°
C57	C2	C49	H49	179.8°	179.9°
C2	C57	C55	C53	0.0°	0.1°
C2	C57	C55	H57	180.0°	179.9°
C2	C57	C55	H55	180.0°	179.9°
O4	C5	C6	C10	122.1°	121.5°
O4	C5	C6	C13	124.6°	121.3°
O4	C5	C10	C13	123.6°	120.5°
O4	C5	C6	C8	11.4°	1.6°
O4	C5	C6	C24	119.7°	117.1°
O4	C5	C6	H6	129.7°	120.3°
O4	C5	C10	C11	125.1°	120.7°
O4	C5	C10	O12	55.8°	59.2°
O4	C5	C13	O14	59.9°	59.2°
O4	C5	C13	C23	121.1°	120.7°
C6	C5	C10	C13	114.2°	119.9°
C5	C6	C8	C24	130.4°	118.7°
C5	C6	C8	H6	119.3°	118.7°
C5	C6	C24	H6	117.6°	122.7°
C5	C6	C8	C28	151.5°	97.2°
C5	C6	C8	H8	107.1°	139.2°
C6	C5	C10	C11	112.7°	119.7°
C6	C5	C10	O12	66.4°	60.4°
C6	C5	C13	O14	60.9°	60.3°
C6	C5	C13	C23	118.2°	119.8°
C5	C6	C24	O25	77.7°	131.0°
C5	C6	C24	O26	102.1°	48.9°
C10	C5	C6	C8	133.6°	123.0°
C10	C5	C6	C24	2.5°	4.4°
C10	C5	C6	H6	108.1°	118.3°
C5	C10	C11	O12	179.1°	179.9°
C5	C10	C11	C15	178.9°	180.0°
C5	C10	C11	C23	1.0°	0.1°
C10	C5	C13	O14	179.4°	179.8°
C10	C5	C13	C23	1.5°	0.1°
C13	C5	C6	C8	113.2°	119.7°
C13	C5	C6	C24	115.7°	121.6°
C13	C5	C6	H6	5.2°	1.1°
C13	C5	C10	C11	1.6°	0.2°
C13	C5	C10	O12	179.3°	179.7°
C5	C13	C23	C11	1.0°	0.1°
C5	C13	O14	C23	178.9°	179.9°
C5	C13	C23	C21	178.9°	180.0°
C8	C6	C24	H6	116.4°	122.7°
C6	C8	C28	H8	110.2°	123.6°
C8	C6	C24	O25	48.3°	16.4°
C8	C6	C24	O26	132.0°	163.5°
C6	C8	C28	O29	34.9°	63.8°
C6	C8	C28	N30	143.9°	116.1°
C24	C6	C8	C28	21.0°	21.5°
C24	C6	C8	H8	122.4°	102.1°
C6	C24	O25	O26	179.7°	180.0°
C6	C24	O26	H26	180.0°	179.9°
H6	C6	C8	C28	89.3°	144.1°
H6	C6	C8	H8	12.1°	20.5°
H6	C6	C24	O25	164.7°	106.2°
H6	C6	C24	O26	15.6°	73.8°
C8	C28	O29	N30	178.6°	179.9°
C8	C28	N30	C31	171.5°	174.6°
C8	C28	N30	H30	8.5°	5.4°
H8	C8	C28	O29	145.0°	172.6°
H8	C8	C28	N30	33.7°	7.5°
C10	C11	C15	C23	179.9°	179.9°
C10	C11	C23	C13	0.1°	0.1°
C10	C11	C15	C17	179.7°	179.8°
C10	C11	C15	H15	0.3°	0.0°
C10	C11	C23	C21	179.9°	179.9°
O12	C10	C11	C15	0.2°	0.1°
O12	C10	C11	C23	179.9°	179.8°
C15	C11	C23	C13	179.9°	179.9°
C11	C15	C17	H15	180.0°	179.8°
C11	C15	C17	C19	0.3°	0.5°
C11	C15	C17	C3	179.7°	179.7°
C15	C11	C23	C21	0.0°	0.0°
C11	C23	C13	O14	179.9°	179.9°
C11	C23	C13	C21	179.8°	179.9°
C23	C11	C15	C17	0.2°	0.4°
C23	C11	C15	H15	179.7°	179.8°
C11	C23	C21	C19	0.1°	0.2°
C11	C23	C21	H21	179.8°	179.8°
O14	C13	C23	C21	0.2°	0.1°
C13	C23	C21	C19	179.7°	179.9°
C13	C23	C21	H21	0.3°	0.1°
C15	C17	C19	C3	179.9°	179.7°
C15	C17	C19	C21	0.1°	0.4°
C15	C17	C19	H19	179.9°	179.7°
C15	C17	C3	H31	180.0°	90.3°
C15	C17	C3	H32	54.7°	29.7°
C15	C17	C3	H33A	54.7°	149.7°
H15	C15	C17	C19	179.7°	179.6°
H15	C15	C17	C3	0.4°	0.1°
C17	C19	C21	H19	180.0°	179.9°
C17	C19	C21	C23	0.1°	0.0°
C17	C19	C21	H21	179.9°	180.0°
C19	C17	C3	H31	0.1°	90.0°
C19	C17	C3	H32	125.2°	150.0°
C19	C17	C3	H33A	125.4°	30.0°
C3	C17	C19	C21	179.8°	179.9°
C3	C17	C19	H19	0.2°	0.0°
C17	C3	H31	H32	125.2°	120.0°
C17	C3	H31	H33A	125.3°	120.0°
C17	C3	H32	H33A	114.0°	120.0°
C19	C21	C23	H21	180.0°	180.0°
H19	C19	C21	C23	179.9°	180.0°
H19	C19	C21	H21	0.1°	0.1°
O25	C24	O26	H26	0.3°	0.1°
O29	C28	N30	C31	7.3°	5.6°
O29	C28	N30	H30	172.7°	174.5°
C28	N30	C31	H30	180.0°	179.9°
C28	N30	C31	C33	48.1°	145.7°
C28	N30	C31	C41	132.1°	34.6°
N30	C31	C33	C41	179.8°	179.7°
N30	C31	C33	C35	179.5°	180.0°
N30	C31	C33	H33	0.4°	0.0°
N30	C31	C41	C39	179.5°	179.8°
N30	C31	C41	H41	0.5°	0.3°
H30	N30	C31	C33	131.8°	34.4°
H30	N30	C31	C41	48.0°	145.3°
C31	C33	C35	H33	179.9°	180.0°
C31	C33	C35	C37	0.0°	0.0°
C31	C33	C35	H35	180.0°	180.0°
C33	C31	C41	C39	0.3°	0.5°
C33	C31	C41	H41	179.7°	180.0°
C41	C31	C33	C35	0.3°	0.2°
C41	C31	C33	H33	179.8°	179.7°
C31	C41	C39	C37	0.1°	0.5°
C31	C41	C39	H41	179.9°	179.5°
C31	C41	C39	H39	179.9°	179.8°
C33	C35	C37	H35	180.0°	179.9°
C33	C35	C37	C38	179.3°	180.0°
C33	C35	C37	C39	0.3°	0.0°
H33	C33	C35	C37	179.9°	180.0°
H33	C33	C35	H35	0.1°	0.1°
C35	C37	C38	C39	179.6°	179.9°
C35	C37	C38	N43	155.4°	40.1°
C35	C37	C38	C47	25.0°	140.3°
C35	C37	C39	C41	0.3°	0.2°
C35	C37	C39	H39	179.8°	180.0°
H35	C35	C37	C38	0.7°	0.1°
H35	C35	C37	C39	179.7°	180.0°
C37	C38	N43	C47	179.6°	179.6°
C38	C37	C39	C41	179.3°	179.7°
C38	C37	C39	H39	0.6°	0.0°
C37	C38	N43	N44	179.7°	179.7°
C37	C38	C47	S46	179.7°	179.9°
C37	C38	C47	H47	0.3°	0.2°
C39	C37	C38	N43	25.0°	139.9°
C39	C37	C38	C47	154.6°	39.6°
C37	C39	C41	H39	180.0°	179.7°
C37	C39	C41	H41	180.0°	180.0°
C38	N43	N44	S46	0.0°	0.6°
N43	C38	C47	S46	0.1°	0.3°
N43	C38	C47	H47	179.8°	179.8°
C47	C38	N43	N44	0.1°	0.7°
C38	C47	S46	N44	0.1°	0.0°
C38	C47	S46	H47	179.9°	179.9°
H39	C39	C41	H41	0.0°	0.3°
N43	N44	S46	C47	0.0°	0.3°
N44	S46	C47	H47	179.9°	179.9°
C49	C51	C53	CL1	179.7°	179.7°
C49	C51	C53	C55	0.2°	0.3°
C49	C51	C53	CL2	179.3°	179.7°
H49	C49	C51	C53	180.0°	180.0°
H49	C49	C51	CL1	0.3°	0.3°
C51	C53	C55	CL2	179.6°	180.0°
C51	C53	C55	C57	0.2°	0.1°
C51	C53	C55	H55	179.8°	179.9°
CL1	C51	C53	C55	179.9°	180.0°
CL1	C51	C53	CL2	0.3°	0.0°
C53	C55	C57	H55	180.0°	180.0°
C53	C55	C57	H57	180.0°	180.0°
CL2	C53	C55	C57	179.3°	179.9°
CL2	C53	C55	H55	0.7°	0.0°
H55	C55	C57	H57	0.0°	0.0°
H31	C3	H32	H33A	114.2°	120.1°

Definition date:	2003-11-10
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1R6N