TBT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4C	C9C	sing	1.53Å	1.55Å
C4C	C4A	sing	1.51Å	1.52Å
C4C	H4C1	sing	1.09Å	1.09Å
C4C	H4C2	sing	1.09Å	1.11Å
C9C	O3	sing	1.43Å	1.43Å
C9C	C8B	sing	1.53Å	1.53Å
C9C	H9C	sing	1.09Å	1.09Å
O3	H3	sing	0.97Å	0.96Å
C8B	O2	sing	1.43Å	1.43Å
C8B	C3B	sing	1.53Å	1.52Å
C8B	H8B	sing	1.09Å	1.09Å
O2	HO2	sing	0.97Å	0.96Å
C3B	O1	sing	1.43Å	1.43Å
C3B	C3A	sing	1.51Å	1.50Å
C3B	H3B	sing	1.09Å	1.10Å
O1	H1	sing	0.97Å	0.96Å
C3A	C4A	doub	1.38Å	1.41Å	Aromatic
C3A	C10	sing	1.37Å	1.42Å	Aromatic
C2A	C1A	doub	1.35Å	1.41Å	Aromatic
C2A	C5B	sing	1.41Å	1.41Å	Aromatic
C2A	H2A	sing	1.08Å	1.08Å
C4A	C5A	sing	1.37Å	1.41Å	Aromatic
C1A	C11	sing	1.41Å	1.42Å	Aromatic
C1A	H1A	sing	1.08Å	1.08Å
C5A	C4B	doub	1.39Å	1.42Å	Aromatic
C5A	H5A	sing	1.08Å	1.08Å
C4B	C9B	sing	1.47Å	1.42Å	Aromatic
C4B	C11	sing	1.41Å	1.42Å	Aromatic
C6A	C7A	doub	1.36Å	1.41Å	Aromatic
C6A	C5B	sing	1.40Å	1.41Å	Aromatic
C6A	H6A	sing	1.08Å	1.08Å
C7A	C8A	sing	1.39Å	1.41Å	Aromatic
C7A	H7A	sing	1.08Å	1.08Å
C8A	C9A	doub	1.37Å	1.41Å	Aromatic
C8A	H8A	sing	1.08Å	1.08Å
C5B	C9B	doub	1.41Å	1.42Å	Aromatic
C9B	C9A	sing	1.40Å	1.42Å	Aromatic
C11	C10	doub	1.40Å	1.42Å	Aromatic
C9A	H9A	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9C	C4C	C4A	114.1°	110.6°
C9C	C4C	H4C1	108.6°	109.2°
C9C	C4C	H4C2	110.6°	109.3°
C4C	C9C	O3	109.4°	109.7°
C4C	C9C	C8B	113.8°	108.4°
C4C	C9C	H9C	108.1°	109.7°
C4A	C4C	H4C1	108.3°	109.3°
C4A	C4C	H4C2	110.5°	109.3°
C4C	C4A	C3A	121.6°	122.4°
C4C	C4A	C5A	118.5°	117.2°
H4C1	C4C	H4C2	4.4°	109.2°
O3	C9C	C8B	109.5°	109.7°
O3	C9C	H9C	107.9°	109.7°
C9C	O3	H3	106.9°	106.8°
C8B	C9C	H9C	108.0°	109.7°
C9C	C8B	O2	110.1°	109.7°
C9C	C8B	C3B	110.2°	108.4°
C9C	C8B	H8B	108.8°	109.8°
O2	C8B	C3B	110.2°	109.6°
O2	C8B	H8B	108.7°	109.7°
C8B	O2	HO2	107.3°	106.9°
C3B	C8B	H8B	108.9°	109.7°
C8B	C3B	O1	111.2°	109.2°
C8B	C3B	C3A	106.7°	110.7°
C8B	C3B	H3B	109.1°	109.2°
O1	C3B	C3A	110.0°	109.3°
O1	C3B	H3B	109.8°	109.2°
C3B	O1	H1	107.3°	106.8°
C3A	C3B	H3B	109.9°	109.3°
C3B	C3A	C4A	118.5°	122.4°
C3B	C3A	C10	121.3°	117.3°
C4A	C3A	C10	120.1°	120.4°
C3A	C4A	C5A	119.8°	120.4°
C3A	C10	C11	119.8°	120.5°
C3A	C10	H10	120.6°	119.7°
C1A	C2A	C5B	120.1°	121.5°
C1A	C2A	H2A	120.0°	119.3°
C2A	C1A	C11	120.1°	121.4°
C2A	C1A	H1A	119.8°	119.3°
C5B	C2A	H2A	119.9°	119.3°
C2A	C5B	C6A	119.8°	121.0°
C2A	C5B	C9B	120.2°	119.8°
C4A	C5A	C4B	120.5°	120.4°
C4A	C5A	H5A	119.4°	119.8°
C11	C1A	H1A	120.1°	119.3°
C1A	C11	C4B	120.0°	119.9°
C1A	C11	C10	120.0°	121.2°
C4B	C5A	H5A	120.1°	119.8°
C5A	C4B	C9B	120.4°	121.9°
C5A	C4B	C11	119.8°	119.4°
C9B	C4B	C11	119.9°	118.7°
C4B	C9B	C5B	119.7°	118.8°
C4B	C9B	C9A	120.7°	121.5°
C4B	C11	C10	120.0°	118.9°
C7A	C6A	C5B	120.1°	119.8°
C7A	C6A	H6A	119.9°	120.1°
C6A	C7A	C8A	120.3°	120.9°
C6A	C7A	H7A	119.8°	119.6°
C5B	C6A	H6A	120.1°	120.1°
C6A	C5B	C9B	120.0°	119.2°
C8A	C7A	H7A	119.9°	119.5°
C7A	C8A	C9A	120.0°	120.7°
C7A	C8A	H8A	120.0°	119.7°
C9A	C8A	H8A	120.0°	119.6°
C8A	C9A	C9B	120.0°	119.7°
C8A	C9A	H9A	119.7°	120.1°
C5B	C9B	C9A	119.6°	119.7°
C9B	C9A	H9A	120.3°	120.2°
C11	C10	H10	119.7°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9C	C4C	C4A	H4C1	121.2°	120.3°
C9C	C4C	C4A	H4C2	125.3°	120.3°
C9C	C4C	H4C1	H4C2	116.2°	119.5°
C4C	C9C	O3	C8B	125.3°	119.0°
C4C	C9C	O3	H9C	117.4°	120.5°
C4C	C9C	C8B	H9C	120.0°	119.7°
C4C	C9C	O3	H3	46.9°	60.6°
C4C	C9C	C8B	O2	170.7°	49.6°
C4C	C9C	C8B	C3B	49.0°	70.1°
C4C	C9C	C8B	H8B	70.3°	170.1°
C9C	C4C	C4A	C3A	20.0°	17.8°
C9C	C4C	C4A	C5A	160.0°	162.2°
C4A	C4C	H4C1	H4C2	119.3°	119.4°
C4A	C4C	C9C	O3	117.3°	171.0°
C4A	C4C	C9C	C8B	5.5°	51.2°
C4A	C4C	C9C	H9C	125.5°	68.5°
C4C	C4A	C3A	C3B	0.2°	0.7°
C4C	C4A	C3A	C5A	179.9°	179.9°
C4C	C4A	C3A	C10	179.7°	179.6°
C4C	C4A	C5A	C4B	179.6°	179.8°
C4C	C4A	C5A	H5A	0.5°	0.2°
H4C1	C4C	C9C	O3	3.7°	50.7°
H4C1	C4C	C9C	C8B	126.5°	69.0°
H4C1	C4C	C9C	H9C	113.6°	171.2°
H4C1	C4C	C4A	C3A	101.2°	102.5°
H4C1	C4C	C4A	C5A	78.9°	77.6°
H4C2	C4C	C9C	O3	8.0°	68.7°
H4C2	C4C	C9C	C8B	130.8°	171.5°
H4C2	C4C	C9C	H9C	109.3°	51.8°
H4C2	C4C	C4A	C3A	105.3°	138.1°
H4C2	C4C	C4A	C5A	74.7°	41.8°
O3	C9C	C8B	H9C	117.3°	120.5°
O3	C9C	C8B	O2	48.0°	70.2°
O3	C9C	C8B	C3B	73.7°	170.2°
O3	C9C	C8B	H8B	167.0°	50.4°
C8B	C9C	O3	H3	172.2°	179.5°
C9C	C8B	O2	C3B	121.7°	118.9°
C9C	C8B	O2	H8B	119.1°	120.6°
C9C	C8B	C3B	H8B	119.2°	119.9°
C9C	C8B	O2	HO2	26.5°	178.9°
C9C	C8B	C3B	O1	172.6°	69.1°
C9C	C8B	C3B	C3A	67.4°	51.3°
C9C	C8B	C3B	H3B	51.4°	171.6°
H9C	C9C	O3	H3	70.5°	60.0°
H9C	C9C	C8B	O2	69.3°	169.3°
H9C	C9C	C8B	C3B	169.0°	49.6°
H9C	C9C	C8B	H8B	49.7°	70.2°
O2	C8B	C3B	H8B	119.1°	120.4°
O2	C8B	C3B	O1	50.9°	171.2°
O2	C8B	C3B	C3A	171.0°	68.4°
O2	C8B	C3B	H3B	70.3°	51.9°
C3B	C8B	O2	HO2	95.3°	60.0°
C8B	C3B	O1	C3A	118.0°	121.2°
C8B	C3B	O1	H3B	120.9°	119.4°
C8B	C3B	C3A	H3B	118.2°	120.3°
C8B	C3B	O1	H1	34.1°	178.9°
C8B	C3B	C3A	C4A	43.1°	17.8°
C8B	C3B	C3A	C10	136.4°	162.5°
H8B	C8B	O2	HO2	145.5°	60.4°
H8B	C8B	C3B	O1	68.1°	50.8°
H8B	C8B	C3B	C3A	51.9°	171.1°
H8B	C8B	C3B	H3B	170.6°	68.5°
O1	C3B	C3A	H3B	121.0°	119.4°
O1	C3B	C3A	C4A	163.8°	102.5°
O1	C3B	C3A	C10	15.7°	77.2°
C3A	C3B	O1	H1	152.1°	59.9°
C3B	C3A	C4A	C10	179.5°	179.7°
C3B	C3A	C4A	C5A	179.8°	179.2°
C3B	C3A	C10	C11	179.5°	179.4°
C3B	C3A	C10	H10	0.3°	0.6°
H3B	C3B	O1	H1	86.7°	59.5°
H3B	C3B	C3A	C4A	75.1°	138.1°
H3B	C3B	C3A	C10	105.4°	42.2°
C3A	C4A	C5A	C4B	0.3°	0.3°
C3A	C4A	C5A	H5A	179.5°	179.7°
C4A	C3A	C10	C11	0.0°	0.3°
C4A	C3A	C10	H10	179.8°	179.7°
C10	C3A	C4A	C5A	0.3°	0.4°
C3A	C10	C11	C1A	179.4°	180.0°
C3A	C10	C11	C4B	0.2°	0.0°
C3A	C10	C11	H10	179.8°	180.0°
C1A	C2A	C5B	H2A	179.9°	179.9°
C2A	C1A	C11	H1A	179.9°	180.0°
C2A	C1A	C11	C4B	0.1°	0.1°
C1A	C2A	C5B	C6A	179.4°	180.0°
C1A	C2A	C5B	C9B	0.1°	0.0°
C2A	C1A	C11	C10	179.4°	179.9°
C5B	C2A	C1A	C11	0.1°	0.0°
C5B	C2A	C1A	H1A	179.8°	180.0°
C2A	C5B	C9B	C4B	0.2°	0.1°
C2A	C5B	C6A	C7A	179.5°	180.0°
C2A	C5B	C6A	C9B	179.5°	180.0°
C2A	C5B	C6A	H6A	0.3°	0.1°
C2A	C5B	C9B	C9A	179.5°	180.0°
H2A	C2A	C1A	C11	179.8°	179.9°
H2A	C2A	C1A	H1A	0.3°	0.1°
H2A	C2A	C5B	C6A	0.5°	0.1°
H2A	C2A	C5B	C9B	180.0°	179.9°
C4A	C5A	C4B	H5A	179.8°	180.0°
C4A	C5A	C4B	C9B	179.3°	180.0°
C4A	C5A	C4B	C11	0.1°	0.0°
C1A	C11	C4B	C5A	179.4°	179.9°
C1A	C11	C4B	C9B	0.0°	0.2°
C1A	C11	C4B	C10	179.5°	180.0°
C1A	C11	C10	H10	0.4°	0.0°
H1A	C1A	C11	C4B	179.8°	179.9°
H1A	C1A	C11	C10	0.7°	0.1°
C5A	C4B	C9B	C11	179.4°	180.0°
C5A	C4B	C9B	C5B	179.2°	179.9°
C5A	C4B	C9B	C9A	0.0°	0.0°
C5A	C4B	C11	C10	0.1°	0.1°
H5A	C5A	C4B	C9B	0.9°	0.0°
H5A	C5A	C4B	C11	179.7°	180.0°
C4B	C9B	C5B	C6A	179.2°	179.9°
C4B	C9B	C9A	C8A	179.3°	179.9°
C4B	C9B	C5B	C9A	179.2°	179.9°
C9B	C4B	C11	C10	179.5°	179.9°
C4B	C9B	C9A	H9A	0.8°	0.2°
C11	C4B	C9B	C5B	0.2°	0.1°
C11	C4B	C9B	C9A	179.4°	180.0°
C4B	C11	C10	H10	180.0°	179.9°
C7A	C6A	C5B	H6A	179.8°	180.0°
C6A	C7A	C8A	H7A	179.3°	179.9°
C6A	C7A	C8A	C9A	0.0°	0.0°
C6A	C7A	C8A	H8A	179.8°	180.0°
C7A	C6A	C5B	C9B	0.1°	0.0°
C5B	C6A	C7A	C8A	0.1°	0.0°
C5B	C6A	C7A	H7A	179.2°	180.0°
C6A	C5B	C9B	C9A	0.0°	0.0°
H6A	C6A	C7A	C8A	179.7°	180.0°
H6A	C6A	C7A	H7A	1.0°	0.1°
H6A	C6A	C5B	C9B	179.7°	179.9°
C7A	C8A	C9A	H8A	179.8°	180.0°
C7A	C8A	C9A	C9B	0.1°	0.0°
C7A	C8A	C9A	H9A	180.0°	179.9°
H7A	C7A	C8A	C9A	179.3°	180.0°
H7A	C7A	C8A	H8A	0.9°	0.1°
C8A	C9A	C9B	C5B	0.1°	0.1°
C8A	C9A	C9B	H9A	179.9°	179.9°
H8A	C8A	C9A	C9B	179.8°	180.0°
H8A	C8A	C9A	H9A	0.2°	0.0°
C5B	C9B	C9A	H9A	180.0°	180.0°

Definition date:	1999-12-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	1DJD