TBQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C36	C31	sing	1.53Å	1.53Å
C40	C31	sing	1.53Å	1.53Å
C31	C32	sing	1.53Å	1.53Å
C31	C18	sing	1.53Å	1.56Å
C15	C18	sing	1.53Å	1.55Å
C15	C12	sing	1.53Å	1.54Å
C18	O29	sing	1.43Å	1.43Å
C18	C19	sing	1.53Å	1.53Å
C12	C3	sing	1.51Å	1.51Å
C19	N22	sing	1.47Å	1.46Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
N26	N22	sing	1.40Å	1.36Å	Aromatic
N26	C25	doub	1.31Å	1.31Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
N22	C23	sing	1.34Å	1.32Å	Aromatic
C25	N24	sing	1.33Å	1.35Å	Aromatic
C2	C1	doub	1.38Å	1.38Å	Aromatic
C23	N24	doub	1.31Å	1.31Å	Aromatic
C6	C1	sing	1.38Å	1.38Å	Aromatic
C6	CL1	sing	1.74Å	1.75Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C19	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.09Å	1.10Å
C23	H11	sing	1.08Å	1.08Å
C25	H12	sing	1.08Å	1.08Å
O29	H13	sing	0.97Å	0.95Å
C32	H14	sing	1.09Å	1.10Å
C32	H15	sing	1.09Å	1.10Å
C32	H16	sing	1.09Å	1.10Å
C36	H17	sing	1.09Å	1.10Å
C36	H18	sing	1.09Å	1.10Å
C36	H19	sing	1.09Å	1.10Å
C40	H20	sing	1.09Å	1.10Å
C40	H21	sing	1.09Å	1.10Å
C40	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C36	C31	C40	109.0°	109.5°
C36	C31	C32	107.4°	109.5°
C36	C31	C18	111.0°	109.4°
C31	C36	H17	109.5°	109.5°
C31	C36	H18	109.5°	109.5°
C31	C36	H19	109.5°	109.4°
C40	C31	C32	107.7°	109.5°
C40	C31	C18	110.7°	109.5°
C31	C40	H20	109.5°	109.5°
C31	C40	H21	109.5°	109.5°
C31	C40	H22	109.5°	109.5°
C32	C31	C18	111.0°	109.5°
C31	C32	H14	109.5°	109.5°
C31	C32	H15	109.4°	109.5°
C31	C32	H16	109.5°	109.5°
C31	C18	C15	113.7°	109.5°
C31	C18	O29	103.5°	109.5°
C31	C18	C19	116.7°	109.5°
C18	C15	C12	114.8°	109.5°
C15	C18	O29	110.7°	109.5°
C15	C18	C19	103.3°	109.4°
C18	C15	H7	108.2°	109.5°
C18	C15	H8	108.1°	109.5°
C15	C12	C3	114.6°	109.5°
C15	C12	H5	108.2°	109.5°
C15	C12	H6	108.1°	109.4°
C12	C15	H7	108.1°	109.5°
C12	C15	H8	108.1°	109.4°
O29	C18	C19	108.9°	109.5°
C18	O29	H13	109.5°	114.0°
C18	C19	N22	116.9°	109.5°
C18	C19	H9	107.6°	109.5°
C18	C19	H10	107.6°	109.5°
C12	C3	C4	121.4°	120.0°
C12	C3	C2	120.4°	120.0°
C3	C12	H5	108.2°	109.5°
C3	C12	H6	108.2°	109.5°
C19	N22	N26	120.9°	126.9°
C19	N22	C23	129.5°	126.8°
N22	C19	H9	107.6°	109.5°
N22	C19	H10	107.6°	109.4°
C3	C4	C5	121.1°	120.0°
C4	C3	C2	118.3°	120.0°
C3	C4	H3	119.5°	120.0°
C4	C5	C6	119.3°	120.0°
C5	C4	H3	119.5°	120.0°
C4	C5	H4	120.4°	120.0°
C3	C2	C1	121.3°	120.0°
C3	C2	H2	119.3°	120.0°
N22	N26	C25	101.7°	106.9°
N26	N22	C23	109.6°	106.3°
N26	C25	N24	115.5°	108.9°
N26	C25	H12	122.3°	125.6°
C5	C6	C1	121.0°	120.0°
C5	C6	CL1	119.7°	120.0°
C6	C5	H4	120.4°	120.0°
N22	C23	N24	111.1°	108.0°
N22	C23	H11	124.4°	126.0°
C25	N24	C23	102.1°	109.9°
N24	C25	H12	122.2°	125.5°
C2	C1	C6	119.1°	120.0°
C2	C1	H1	120.5°	120.0°
C1	C2	H2	119.3°	120.0°
N24	C23	H11	124.5°	126.0°
C1	C6	CL1	119.4°	120.0°
C6	C1	H1	120.4°	120.0°
H5	C12	H6	109.5°	109.5°
H7	C15	H8	109.5°	109.5°
H9	C19	H10	109.5°	109.5°
H14	C32	H15	109.5°	109.5°
H14	C32	H16	109.4°	109.4°
H15	C32	H16	109.5°	109.4°
H17	C36	H18	109.4°	109.5°
H17	C36	H19	109.5°	109.4°
H18	C36	H19	109.5°	109.5°
H20	C40	H21	109.5°	109.4°
H20	C40	H22	109.5°	109.5°
H21	C40	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C36	C31	C40	C32	116.2°	120.0°
C36	C31	C40	C18	122.3°	120.0°
C36	C31	C32	C18	121.5°	120.0°
C36	C31	C18	C15	51.6°	154.8°
C36	C31	C18	O29	68.6°	85.2°
C36	C31	C18	C19	171.8°	34.8°
C36	C31	C32	H14	180.0°	55.8°
C36	C31	C32	H15	60.0°	64.2°
C36	C31	C32	H16	60.0°	175.8°
C31	C36	H17	H18	120.0°	120.0°
C31	C36	H17	H19	120.0°	120.0°
C31	C36	H18	H19	120.0°	120.0°
C36	C31	C40	H20	180.0°	55.0°
C36	C31	C40	H21	60.0°	65.0°
C36	C31	C40	H22	60.0°	175.0°
C40	C31	C32	C18	121.2°	120.0°
C40	C31	C18	C15	69.6°	85.3°
C40	C31	C18	O29	170.2°	34.7°
C40	C31	C18	C19	50.6°	154.8°
C40	C31	C32	H14	62.7°	175.8°
C40	C31	C32	H15	177.3°	55.8°
C40	C31	C32	H16	57.3°	64.2°
C40	C31	C36	H17	180.0°	179.7°
C40	C31	C36	H18	60.0°	59.7°
C40	C31	C36	H19	60.0°	60.4°
C31	C40	H20	H21	120.0°	120.0°
C31	C40	H20	H22	120.0°	120.0°
C31	C40	H21	H22	120.0°	120.0°
C32	C31	C18	C15	170.9°	34.8°
C32	C31	C18	O29	50.7°	154.7°
C32	C31	C18	C19	68.9°	85.2°
C31	C32	H14	H15	120.0°	120.1°
C31	C32	H14	H16	120.0°	120.0°
C31	C32	H15	H16	120.0°	120.0°
C32	C31	C36	H17	63.6°	60.3°
C32	C31	C36	H18	176.4°	179.7°
C32	C31	C36	H19	56.4°	59.6°
C32	C31	C40	H20	63.8°	65.0°
C32	C31	C40	H21	56.2°	175.0°
C32	C31	C40	H22	176.2°	55.0°
C31	C18	C15	O29	116.1°	120.0°
C31	C18	C15	C19	127.5°	120.0°
C31	C18	C15	C12	144.3°	64.1°
C31	C18	O29	C19	124.8°	120.0°
C31	C18	C19	N22	64.8°	70.4°
C31	C18	C15	H7	94.9°	56.0°
C31	C18	C15	H8	23.6°	176.0°
C31	C18	C19	H9	56.3°	49.7°
C31	C18	C19	H10	174.1°	169.7°
C31	C18	O29	H13	180.0°	180.0°
C18	C31	C32	H14	58.6°	64.2°
C18	C31	C32	H15	61.5°	175.8°
C18	C31	C32	H16	178.6°	55.8°
C18	C31	C36	H17	57.8°	59.7°
C18	C31	C36	H18	62.2°	60.3°
C18	C31	C36	H19	177.8°	179.6°
C18	C31	C40	H20	57.7°	175.0°
C18	C31	C40	H21	177.7°	55.0°
C18	C31	C40	H22	62.4°	65.0°
C18	C15	C12	H7	120.8°	120.0°
C18	C15	C12	H8	120.8°	120.0°
C15	C18	O29	C19	113.0°	120.0°
C18	C15	C12	C3	128.3°	173.2°
C15	C18	C19	N22	169.6°	169.7°
C18	C15	C12	H5	110.9°	53.2°
C18	C15	C12	H6	7.5°	66.8°
C18	C15	H7	H8	117.6°	120.0°
C15	C18	C19	H9	69.3°	70.3°
C15	C18	C19	H10	48.5°	49.7°
C15	C18	O29	H13	57.8°	60.0°
C12	C15	C18	O29	28.3°	56.0°
C12	C15	C18	C19	88.2°	176.0°
C15	C12	C3	H5	120.7°	120.0°
C15	C12	C3	H6	120.7°	120.0°
C15	C12	C3	C4	3.9°	90.0°
C15	C12	C3	C2	176.4°	90.0°
C15	C12	H5	H6	117.6°	119.9°
C12	C15	H7	H8	117.6°	120.0°
O29	C18	C19	N22	51.9°	49.7°
O29	C18	C15	H7	149.1°	176.0°
O29	C18	C15	H8	92.5°	64.0°
O29	C18	C19	H9	172.9°	169.7°
O29	C18	C19	H10	69.2°	70.2°
C18	C19	N22	H9	121.1°	120.0°
C18	C19	N22	H10	121.1°	120.0°
C18	C19	N22	N26	114.6°	53.6°
C18	C19	N22	C23	64.4°	126.7°
C19	C18	C15	H7	32.6°	64.0°
C19	C18	C15	H8	151.0°	56.0°
C18	C19	H9	H10	116.6°	120.1°
C19	C18	O29	H13	55.2°	60.0°
C12	C3	C4	C2	179.7°	180.0°
C12	C3	C4	C5	179.7°	180.0°
C12	C3	C2	C1	179.4°	180.0°
C12	C3	C2	H2	0.6°	0.1°
C12	C3	C4	H3	0.3°	0.0°
C3	C12	H5	H6	117.7°	120.0°
C3	C12	C15	H7	7.5°	66.8°
C3	C12	C15	H8	110.9°	53.2°
C19	N22	N26	C23	179.2°	179.7°
C19	N22	N26	C25	179.0°	179.9°
C19	N22	C23	N24	179.1°	180.0°
N22	C19	H9	H10	116.6°	119.9°
C19	N22	C23	H11	0.9°	0.1°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.2°
C4	C3	C2	C1	0.3°	0.0°
C4	C3	C2	H2	179.7°	180.0°
C3	C4	C5	H4	179.7°	180.0°
C4	C3	C12	H5	116.8°	30.0°
C4	C3	C12	H6	124.6°	150.0°
C5	C4	C3	C2	0.0°	0.0°
C4	C5	C6	H4	180.0°	179.8°
C4	C5	C6	C1	0.2°	0.5°
C4	C5	C6	CL1	180.0°	180.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C6	0.3°	0.3°
C3	C2	C1	H1	179.7°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C12	H5	62.9°	150.0°
C2	C3	C12	H6	55.7°	29.9°
N22	N26	C25	N24	0.3°	0.4°
N26	N22	C23	N24	0.1°	0.2°
N26	N22	C19	H9	6.4°	173.7°
N26	N22	C19	H10	124.3°	66.4°
N26	N22	C23	H11	179.9°	179.8°
N22	N26	C25	H12	179.7°	179.8°
C25	N26	N22	C23	0.2°	0.4°
N26	C25	N24	H12	180.0°	179.8°
N26	C25	N24	C23	0.3°	0.2°
C5	C6	C1	C2	0.0°	0.5°
C5	C6	C1	CL1	179.7°	179.5°
C5	C6	C1	H1	180.0°	179.7°
C6	C5	C4	H3	179.8°	179.8°
N22	C23	N24	C25	0.1°	0.0°
N22	C23	N24	H11	180.0°	180.0°
C23	N22	C19	H9	174.5°	6.7°
C23	N22	C19	H10	56.6°	113.3°
C25	N24	C23	H11	179.9°	180.0°
C2	C1	C6	H1	180.0°	179.7°
C2	C1	C6	CL1	179.7°	180.0°
C23	N24	C25	H12	179.7°	180.0°
C6	C1	C2	H2	179.7°	179.7°
C1	C6	C5	H4	179.7°	179.7°
CL1	C6	C1	H1	0.3°	0.2°
CL1	C6	C5	H4	0.0°	0.2°
H1	C1	C2	H2	0.3°	0.0°
H3	C4	C5	H4	0.2°	0.0°
H5	C12	C15	H7	128.3°	173.2°
H5	C12	C15	H8	9.8°	66.8°
H6	C12	C15	H7	113.3°	53.2°
H6	C12	C15	H8	128.3°	173.3°
H14	C32	H15	H16	120.0°	119.9°
H17	C36	H18	H19	120.0°	120.0°
H20	C40	H21	H22	120.0°	120.0°

Release date:	2016-02-10
Definition date:	2015-10-20
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	5EAC