TAV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.46Å	Aromatic
C1	S18	sing	1.76Å	1.82Å
C2	C3	sing	1.41Å	1.45Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.42Å	1.45Å	Aromatic
C3	C9	sing	1.40Å	1.44Å	Aromatic
C4	C5	sing	1.41Å	1.42Å	Aromatic
C4	C10	sing	1.40Å	1.44Å	Aromatic
C5	C6	doub	1.36Å	1.37Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C9	C14	doub	1.36Å	1.38Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C13	doub	1.36Å	1.37Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C13	C14	sing	1.39Å	1.46Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å
S18	O19	doub	1.42Å	1.46Å
S18	N20	sing	1.66Å	1.66Å
S18	O54	doub	1.42Å	1.46Å
N20	C23	sing	1.39Å	1.44Å
N20	H20	sing	0.97Å	1.02Å
C21	C22	doub	1.38Å	1.38Å	Aromatic
C21	C26	sing	1.39Å	1.41Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	sing	1.39Å	1.41Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	C24	doub	1.40Å	1.41Å	Aromatic
C24	C25	sing	1.40Å	1.41Å	Aromatic
C24	C29	sing	1.47Å	1.51Å
C25	C26	doub	1.38Å	1.42Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	O51	sing	1.36Å	1.58Å
C29	N49	sing	1.35Å	1.46Å
C29	O50	doub	1.22Å	1.22Å
S31	C45	sing	1.76Å	1.82Å
S31	O51	sing	1.52Å	1.63Å
S31	O52	doub	1.42Å	1.44Å
S31	O53	doub	1.42Å	1.46Å
C32	C33	doub	1.36Å	1.38Å	Aromatic
C32	C37	sing	1.39Å	1.46Å	Aromatic
C32	H32	sing	1.08Å	1.10Å
C33	C34	sing	1.41Å	1.46Å	Aromatic
C33	H33	sing	1.08Å	1.10Å
C34	C35	doub	1.42Å	1.46Å	Aromatic
C34	C41	sing	1.41Å	1.46Å	Aromatic
C35	C36	sing	1.40Å	1.46Å	Aromatic
C35	C42	sing	1.41Å	1.46Å	Aromatic
C36	C37	doub	1.36Å	1.38Å	Aromatic
C36	H36	sing	1.08Å	1.10Å
C37	H37	sing	1.08Å	1.10Å
C41	C46	doub	1.36Å	1.38Å	Aromatic
C41	H41	sing	1.08Å	1.10Å
C42	C45	doub	1.36Å	1.39Å	Aromatic
C42	H42	sing	1.08Å	1.10Å
C45	C46	sing	1.39Å	1.46Å	Aromatic
C46	H46	sing	1.08Å	1.10Å
N49	C56	sing	1.47Å	1.48Å
N49	C57	sing	1.46Å	1.51Å
C56	H561	sing	1.09Å	1.11Å
C56	H562	sing	1.09Å	1.12Å
C56	H563	sing	1.09Å	1.11Å
C57	C61	sing	1.51Å	1.59Å
C57	C67	sing	1.53Å	1.61Å
C57	H57	sing	1.09Å	1.12Å
C61	O62	sing	1.34Å	1.23Å
C61	O63	doub	1.21Å	1.42Å
O62	H62	sing	0.97Å	0.95Å
C64	O65	sing	1.34Å	1.23Å
C64	O66	doub	1.21Å	1.39Å
C64	C67	sing	1.51Å	1.59Å
O65	H65	sing	0.97Å	0.95Å
C67	H671	sing	1.09Å	1.12Å
C67	H672	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.3°	121.1°
C2	C1	S18	120.9°	119.5°
C1	C2	C3	119.3°	119.6°
C1	C2	H2	117.9°	120.3°
C6	C1	S18	118.8°	119.5°
C1	C6	C5	121.2°	121.0°
C1	C6	H6	122.6°	119.6°
C1	S18	O19	108.0°	105.8°
C1	S18	N20	101.7°	107.4°
C1	S18	O54	106.4°	105.8°
C3	C2	H2	122.8°	120.1°
C2	C3	C4	119.3°	119.3°
C2	C3	C9	121.8°	121.3°
C4	C3	C9	118.9°	119.4°
C3	C4	C5	119.5°	119.4°
C3	C4	C10	119.5°	119.4°
C3	C9	C14	120.3°	119.6°
C3	C9	H9	122.2°	120.2°
C5	C4	C10	121.0°	121.3°
C4	C5	C6	120.4°	119.6°
C4	C5	H5	121.7°	120.2°
C4	C10	C13	120.2°	119.7°
C4	C10	H10	122.3°	120.2°
C6	C5	H5	117.9°	120.2°
C5	C6	H6	116.2°	119.4°
C14	C9	H9	117.5°	120.1°
C9	C14	C13	120.5°	121.0°
C9	C14	H14	116.8°	119.5°
C13	C10	H10	117.5°	120.2°
C10	C13	C14	120.6°	121.0°
C10	C13	H13	116.6°	119.5°
C14	C13	H13	122.8°	119.5°
C13	C14	H14	122.7°	119.5°
O19	S18	N20	110.3°	105.7°
O19	S18	O54	120.1°	125.4°
N20	S18	O54	108.6°	105.7°
S18	N20	C23	120.8°	120.0°
S18	N20	H20	108.2°	120.0°
C23	N20	H20	108.2°	120.0°
N20	C23	C22	123.1°	120.1°
N20	C23	C24	116.9°	120.1°
C22	C21	C26	120.1°	120.4°
C22	C21	H21	118.8°	119.7°
C21	C22	C23	120.3°	120.1°
C21	C22	H22	118.9°	119.9°
C26	C21	H21	121.0°	119.9°
C21	C26	C25	120.6°	120.2°
C21	C26	O51	126.2°	119.9°
C23	C22	H22	120.8°	120.0°
C22	C23	C24	120.0°	119.8°
C23	C24	C25	120.3°	119.6°
C23	C24	C29	117.5°	120.2°
C25	C24	C29	122.2°	120.2°
C24	C25	C26	118.6°	119.9°
C24	C25	H25	120.6°	120.1°
C24	C29	N49	119.6°	120.0°
C24	C29	O50	119.7°	120.0°
C26	C25	H25	120.8°	120.1°
C25	C26	O51	111.9°	119.9°
C26	O51	S31	154.5°	106.8°
N49	C29	O50	120.7°	120.0°
C29	N49	C56	121.9°	120.0°
C29	N49	C57	108.5°	120.0°
C45	S31	O51	95.4°	107.4°
C45	S31	O52	108.2°	105.7°
C45	S31	O53	109.3°	105.7°
S31	C45	C42	119.8°	119.5°
S31	C45	C46	119.4°	119.5°
O51	S31	O52	109.9°	105.8°
O51	S31	O53	107.2°	105.8°
O52	S31	O53	123.2°	125.3°
C33	C32	C37	120.7°	121.0°
C33	C32	H32	116.7°	119.5°
C32	C33	C34	120.4°	119.6°
C32	C33	H33	117.1°	120.2°
C37	C32	H32	122.6°	119.5°
C32	C37	C36	121.0°	121.0°
C32	C37	H37	122.3°	119.5°
C34	C33	H33	122.6°	120.2°
C33	C34	C35	118.8°	119.3°
C33	C34	C41	122.1°	121.3°
C35	C34	C41	119.0°	119.4°
C34	C35	C36	119.3°	119.4°
C34	C35	C42	118.8°	119.3°
C34	C41	C46	120.8°	119.6°
C34	C41	H41	122.1°	120.1°
C36	C35	C42	121.9°	121.3°
C35	C36	C37	119.9°	119.7°
C35	C36	H36	122.6°	120.2°
C35	C42	C45	120.3°	119.6°
C35	C42	H42	122.1°	120.2°
C37	C36	H36	117.5°	120.2°
C36	C37	H37	116.7°	119.5°
C46	C41	H41	117.1°	120.2°
C41	C46	C45	120.3°	121.0°
C41	C46	H46	117.2°	119.5°
C45	C42	H42	117.6°	120.2°
C42	C45	C46	120.8°	121.0°
C45	C46	H46	122.6°	119.5°
C56	N49	C57	113.7°	120.0°
N49	C56	H561	107.8°	109.5°
N49	C56	H562	121.9°	109.5°
N49	C56	H563	107.8°	109.4°
N49	C57	C61	109.2°	109.5°
N49	C57	C67	112.9°	109.5°
N49	C57	H57	109.4°	109.5°
H561	C56	H562	107.7°	109.5°
H561	C56	H563	102.1°	109.4°
H562	C56	H563	107.8°	109.5°
C61	C57	C67	114.9°	109.4°
C61	C57	H57	107.1°	109.5°
C57	C61	O62	123.3°	120.0°
C57	C61	O63	117.8°	120.0°
C67	C57	H57	102.9°	109.4°
C57	C67	C64	117.4°	109.5°
C57	C67	H671	109.3°	109.5°
C57	C67	H672	109.3°	109.5°
O62	C61	O63	118.9°	120.0°
C61	O62	H62	123.3°	120.0°
O65	C64	O66	119.7°	120.0°
O65	C64	C67	121.9°	120.0°
C64	O65	H65	119.7°	120.0°
O66	C64	C67	118.4°	120.0°
C64	C67	H671	109.3°	109.5°
C64	C67	H672	109.3°	109.5°
H671	C67	H672	100.8°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	S18	179.9°	179.8°
C1	C2	C3	H2	180.0°	179.8°
C1	C2	C3	C4	0.4°	0.6°
C1	C2	C3	C9	179.3°	179.8°
C2	C1	C6	C5	0.3°	0.2°
C2	C1	C6	H6	179.8°	179.8°
C2	C1	S18	O19	171.5°	162.3°
C2	C1	S18	N20	55.4°	85.1°
C2	C1	S18	O54	58.3°	27.5°
C6	C1	C2	C3	0.5°	0.5°
C6	C1	C2	H2	179.5°	179.7°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	179.9°	180.0°
C6	C1	S18	O19	8.3°	17.4°
C6	C1	S18	N20	124.5°	95.1°
C6	C1	S18	O54	121.9°	152.3°
S18	C1	C2	C3	179.6°	179.7°
S18	C1	C2	H2	0.3°	0.0°
S18	C1	C6	C5	179.9°	180.0°
S18	C1	C6	H6	0.1°	0.0°
C1	S18	O19	N20	110.4°	113.7°
C1	S18	O19	O54	122.2°	123.2°
C1	S18	N20	O54	112.0°	112.6°
C1	S18	N20	C23	69.2°	64.6°
C1	S18	N20	H20	56.1°	115.4°
C2	C3	C4	C9	179.7°	179.6°
C2	C3	C4	C5	0.1°	0.3°
C2	C3	C4	C10	179.9°	179.7°
C2	C3	C9	C14	179.7°	179.7°
C2	C3	C9	H9	0.2°	0.4°
H2	C2	C3	C4	179.6°	179.7°
H2	C2	C3	C9	0.7°	0.1°
C3	C4	C5	C10	179.8°	179.9°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	H5	179.9°	179.9°
C4	C3	C9	C14	0.0°	0.1°
C4	C3	C9	H9	180.0°	180.0°
C3	C4	C10	C13	0.2°	0.1°
C3	C4	C10	H10	179.9°	180.0°
C9	C3	C4	C5	179.6°	180.0°
C9	C3	C4	C10	0.2°	0.1°
C3	C9	C14	H9	180.0°	179.9°
C3	C9	C14	C13	0.1°	0.0°
C3	C9	C14	H14	179.9°	179.9°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	179.9°	180.0°
C5	C4	C10	C13	179.6°	180.0°
C5	C4	C10	H10	0.4°	0.0°
C10	C4	C5	C6	179.6°	180.0°
C10	C4	C5	H5	0.4°	0.0°
C4	C10	C13	H10	180.0°	180.0°
C4	C10	C13	C14	0.0°	0.0°
C4	C10	C13	H13	180.0°	180.0°
H5	C5	C6	H6	0.1°	0.0°
C9	C14	C13	C10	0.1°	0.0°
C9	C14	C13	H14	180.0°	179.9°
C9	C14	C13	H13	179.9°	180.0°
H9	C9	C14	C13	179.9°	179.9°
H9	C9	C14	H14	0.1°	0.0°
C10	C13	C14	H13	180.0°	179.9°
C10	C13	C14	H14	179.9°	180.0°
H10	C10	C13	C14	180.0°	180.0°
H10	C10	C13	H13	0.0°	0.0°
H13	C13	C14	H14	0.1°	0.1°
O19	S18	N20	O54	133.5°	134.8°
O19	S18	N20	C23	45.2°	177.1°
O19	S18	N20	H20	170.5°	2.8°
S18	N20	C23	H20	125.3°	180.0°
S18	N20	C23	C22	33.3°	64.9°
S18	N20	C23	C24	146.7°	115.5°
O54	S18	N20	C23	178.8°	48.1°
O54	S18	N20	H20	55.9°	131.9°
N20	C23	C22	C21	179.3°	180.0°
N20	C23	C22	C24	180.0°	179.5°
N20	C23	C22	H22	0.7°	0.2°
N20	C23	C24	C25	179.2°	180.0°
N20	C23	C24	C29	1.1°	0.2°
H20	N20	C23	C22	158.6°	115.1°
H20	N20	C23	C24	21.4°	64.4°
C22	C21	C26	H21	180.0°	179.9°
C21	C22	C23	H22	180.0°	179.8°
C21	C22	C23	C24	0.7°	0.5°
C22	C21	C26	C25	2.2°	0.1°
C22	C21	C26	O51	163.6°	180.0°
C26	C21	C22	C23	0.8°	0.3°
C26	C21	C22	H22	179.2°	179.9°
C21	C26	C25	C24	2.1°	0.1°
C21	C26	C25	O51	167.7°	179.9°
C21	C26	C25	H25	177.9°	180.0°
C21	C26	O51	S31	121.5°	92.0°
H21	C21	C22	C23	179.2°	179.8°
H21	C21	C22	H22	0.9°	0.0°
H21	C21	C26	C25	177.7°	180.0°
H21	C21	C26	O51	16.4°	0.1°
C22	C23	C24	C25	0.8°	0.5°
C22	C23	C24	C29	178.9°	179.8°
H22	C22	C23	C24	179.3°	179.7°
C23	C24	C25	C29	179.7°	179.7°
C23	C24	C25	C26	0.6°	0.3°
C23	C24	C25	H25	179.4°	179.8°
C23	C24	C29	N49	90.7°	125.2°
C23	C24	C29	O50	89.0°	54.9°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	O51	165.6°	180.0°
C25	C24	C29	N49	89.6°	55.1°
C25	C24	C29	O50	90.7°	124.8°
C29	C24	C25	C26	179.8°	180.0°
C29	C24	C25	H25	0.3°	0.1°
C24	C29	N49	O50	179.6°	180.0°
C24	C29	N49	C56	45.7°	6.3°
C24	C29	N49	C57	179.2°	173.8°
C25	C26	O51	S31	45.4°	87.8°
H25	C25	C26	O51	14.4°	0.1°
C26	O51	S31	C45	21.7°	72.8°
C26	O51	S31	O52	133.3°	174.6°
C26	O51	S31	O53	90.5°	39.8°
C29	N49	C56	C57	133.0°	179.9°
C29	N49	C56	H561	54.8°	6.1°
C29	N49	C56	H562	180.0°	114.0°
C29	N49	C56	H563	54.7°	126.0°
C29	N49	C57	C61	147.6°	120.0°
C29	N49	C57	C67	83.2°	120.0°
C29	N49	C57	H57	30.7°	0.0°
O50	C29	N49	C56	134.7°	173.8°
O50	C29	N49	C57	0.4°	6.2°
C45	S31	O51	O52	111.6°	112.6°
C45	S31	O51	O53	112.2°	112.6°
C45	S31	O52	O53	129.2°	123.1°
S31	C45	C42	C35	178.8°	179.8°
S31	C45	C46	C41	178.9°	180.0°
S31	C45	C42	C46	178.9°	179.8°
S31	C45	C42	H42	1.2°	0.1°
S31	C45	C46	H46	1.1°	0.0°
O51	S31	O52	O53	127.8°	123.2°
O51	S31	C45	C42	108.8°	86.5°
O51	S31	C45	C46	72.3°	93.7°
O52	S31	C45	C42	138.2°	160.8°
O52	S31	C45	C46	40.7°	19.0°
O53	S31	C45	C42	1.6°	26.1°
O53	S31	C45	C46	177.4°	153.7°
C33	C32	C37	H32	180.0°	179.9°
C32	C33	C34	H33	180.0°	180.0°
C32	C33	C34	C35	0.1°	0.0°
C32	C33	C34	C41	179.7°	180.0°
C33	C32	C37	C36	0.3°	0.1°
C33	C32	C37	H37	179.7°	180.0°
C37	C32	C33	C34	0.3°	0.0°
C37	C32	C33	H33	179.7°	180.0°
C32	C37	C36	C35	0.0°	0.0°
C32	C37	C36	H37	180.0°	179.9°
C32	C37	C36	H36	180.0°	180.0°
H32	C32	C33	C34	179.7°	180.0°
H32	C32	C33	H33	0.3°	0.0°
H32	C32	C37	C36	179.7°	180.0°
H32	C32	C37	H37	0.3°	0.1°
C33	C34	C35	C41	179.8°	180.0°
C33	C34	C35	C36	0.1°	0.0°
C33	C34	C35	C42	179.6°	179.8°
C33	C34	C41	C46	179.5°	180.0°
C33	C34	C41	H41	0.4°	0.1°
H33	C33	C34	C35	179.9°	180.0°
H33	C33	C34	C41	0.3°	0.0°
C34	C35	C36	C42	179.7°	179.8°
C34	C35	C36	C37	0.2°	0.0°
C34	C35	C36	H36	179.8°	180.0°
C35	C34	C41	C46	0.3°	0.0°
C35	C34	C41	H41	179.7°	179.9°
C34	C35	C42	C45	0.0°	0.4°
C34	C35	C42	H42	180.0°	179.7°
C41	C34	C35	C36	179.9°	180.0°
C41	C34	C35	C42	0.2°	0.2°
C34	C41	C46	H41	180.0°	179.9°
C34	C41	C46	C45	0.2°	0.0°
C34	C41	C46	H46	179.8°	180.0°
C35	C36	C37	H36	180.0°	180.0°
C35	C36	C37	H37	179.9°	179.9°
C36	C35	C42	C45	179.8°	179.8°
C36	C35	C42	H42	0.2°	0.1°
C42	C35	C36	C37	179.6°	179.8°
C42	C35	C36	H36	0.4°	0.2°
C35	C42	C45	H42	180.0°	179.9°
C35	C42	C45	C46	0.1°	0.4°
H36	C36	C37	H37	0.1°	0.1°
C41	C46	C45	C42	0.0°	0.2°
C41	C46	C45	H46	180.0°	180.0°
H41	C41	C46	C45	179.9°	180.0°
H41	C41	C46	H46	0.1°	0.0°
C42	C45	C46	H46	180.0°	179.8°
H42	C42	C45	C46	179.9°	179.7°
N49	C56	H561	H562	133.3°	120.1°
N49	C56	H561	H563	113.4°	119.9°
N49	C56	H562	H563	125.3°	120.0°
C56	N49	C57	C61	73.3°	59.9°
C56	N49	C57	C67	55.9°	60.0°
C56	N49	C57	H57	169.8°	180.0°
C57	N49	C56	H561	172.2°	174.0°
C57	N49	C56	H562	47.0°	65.9°
C57	N49	C56	H563	78.3°	54.1°
N49	C57	C61	C67	128.1°	120.0°
N49	C57	C61	H57	118.3°	120.1°
N49	C57	C67	H57	117.8°	120.0°
N49	C57	C61	O62	17.0°	30.0°
N49	C57	C61	O63	162.5°	150.0°
N49	C57	C67	C64	169.6°	60.0°
N49	C57	C67	H671	65.1°	60.0°
N49	C57	C67	H672	44.3°	180.0°
H561	C56	H562	H563	109.4°	119.9°
C61	C57	C67	H57	116.0°	120.0°
C57	C61	O62	O63	179.5°	180.0°
C57	C61	O62	H62	180.0°	179.9°
C61	C57	C67	C64	64.2°	180.0°
C61	C57	C67	H671	61.1°	60.0°
C61	C57	C67	H672	170.5°	60.0°
C67	C57	C61	O62	145.1°	90.0°
C67	C57	C61	O63	34.4°	90.0°
C57	C67	C64	O65	50.9°	180.0°
C57	C67	C64	O66	131.2°	0.0°
C57	C67	C64	H671	125.3°	120.0°
C57	C67	C64	H672	125.3°	120.1°
C57	C67	H671	H672	115.1°	120.0°
H57	C57	C61	O62	101.3°	150.0°
H57	C57	C61	O63	79.2°	30.0°
H57	C57	C67	C64	51.8°	60.1°
H57	C57	C67	H671	177.1°	180.0°
H57	C57	C67	H672	73.4°	60.0°
O63	C61	O62	H62	0.5°	0.1°
O65	C64	O66	C67	178.0°	180.0°
O65	C64	C67	H671	176.2°	60.0°
O65	C64	C67	H672	74.4°	60.0°
O66	C64	O65	H65	180.0°	0.0°
O66	C64	C67	H671	5.9°	120.0°
O66	C64	C67	H672	103.5°	120.0°
C67	C64	O65	H65	2.1°	180.0°
C64	C67	H671	H672	115.1°	120.0°

Definition date:	2005-01-21
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ