CBT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL3	C29	sing	1.74Å	1.50Å
C29	C28	doub	1.38Å	1.42Å	Aromatic
C29	C27	sing	1.38Å	1.42Å	Aromatic
C28	C26	sing	1.38Å	1.40Å	Aromatic
C28	H28	sing	1.08Å	1.10Å
C26	C22	doub	1.38Å	1.41Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	C25	doub	1.38Å	1.39Å	Aromatic
C27	H27	sing	1.08Å	1.10Å
C25	C22	sing	1.38Å	1.42Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C22	C17	sing	1.51Å	1.55Å
C17	N13	sing	1.46Å	1.47Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
N13	C16	sing	1.40Å	1.33Å
N13	C1	sing	1.46Å	1.51Å
C16	N18	doub	1.32Å	1.34Å	Aromatic
C16	N19	sing	1.33Å	1.35Å	Aromatic
N18	N20	sing	1.40Å	1.40Å	Aromatic
N20	N21	sing	1.29Å	1.40Å	Aromatic
N20	H20	sing	0.97Å	1.02Å
N21	N19	doub	1.29Å	1.41Å	Aromatic
C1	C2	sing	1.51Å	1.57Å
C1	H11	sing	1.09Å	1.12Å
C1	H12	sing	1.09Å	1.12Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C4	sing	1.38Å	1.43Å	Aromatic
C3	C5	sing	1.38Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C5	C7	doub	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C7	CL8	sing	1.74Å	1.54Å
C7	C6	sing	1.38Å	1.41Å	Aromatic
C6	C4	doub	1.38Å	1.41Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C4	H4	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL3	C29	C28	120.8°	120.1°
CL3	C29	C27	118.4°	120.0°
C28	C29	C27	120.3°	119.9°
C29	C28	C26	121.6°	120.0°
C29	C28	H28	119.9°	120.0°
C29	C27	C25	117.1°	120.0°
C29	C27	H27	122.4°	120.0°
C26	C28	H28	118.5°	120.0°
C28	C26	C22	118.3°	120.1°
C28	C26	H26	120.6°	120.0°
C22	C26	H26	121.1°	120.0°
C26	C22	C25	119.7°	120.0°
C26	C22	C17	123.1°	120.1°
C25	C27	H27	120.5°	120.0°
C27	C25	C22	122.9°	120.0°
C27	C25	H25	117.6°	120.0°
C22	C25	H25	119.5°	120.0°
C25	C22	C17	116.9°	119.9°
C22	C17	N13	120.6°	109.5°
C22	C17	H171	108.2°	109.5°
C22	C17	H172	108.2°	109.4°
N13	C17	H171	108.2°	109.5°
N13	C17	H172	108.2°	109.5°
C17	N13	C16	120.8°	120.0°
C17	N13	C1	120.9°	120.0°
H171	C17	H172	101.7°	109.4°
C16	N13	C1	118.1°	120.0°
N13	C16	N18	123.1°	126.2°
N13	C16	N19	125.8°	126.2°
N13	C1	C2	118.7°	109.5°
N13	C1	H11	108.9°	109.5°
N13	C1	H12	108.9°	109.4°
N18	C16	N19	111.0°	107.5°
C16	N18	N20	107.2°	105.9°
C16	N19	N21	107.7°	109.9°
N18	N20	N21	107.8°	107.1°
N18	N20	H20	126.3°	126.5°
N21	N20	H20	126.0°	126.4°
N20	N21	N19	106.3°	109.6°
C2	C1	H11	108.9°	109.5°
C2	C1	H12	108.9°	109.5°
C1	C2	C3	122.9°	120.0°
C1	C2	C4	119.8°	120.0°
H11	C1	H12	101.2°	109.4°
C3	C2	C4	117.2°	120.0°
C2	C3	C5	120.3°	120.0°
C2	C3	H3	118.9°	120.0°
C2	C4	C6	124.1°	120.0°
C2	C4	H4	118.8°	119.9°
C5	C3	H3	120.8°	120.0°
C3	C5	C7	121.3°	120.0°
C3	C5	H5	119.4°	120.0°
C7	C5	H5	119.3°	120.0°
C5	C7	CL8	119.3°	120.0°
C5	C7	C6	119.5°	120.0°
CL8	C7	C6	121.0°	120.0°
C7	C6	C4	117.6°	120.0°
C7	C6	H6	121.4°	120.0°
C4	C6	H6	121.0°	120.0°
C6	C4	H4	117.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL3	C29	C28	C27	172.6°	179.7°
CL3	C29	C28	C26	170.8°	180.0°
CL3	C29	C28	H28	9.2°	0.1°
CL3	C29	C27	C25	172.3°	179.8°
CL3	C29	C27	H27	7.7°	0.3°
C29	C28	C26	H28	180.0°	179.9°
C29	C28	C26	C22	2.4°	0.0°
C29	C28	C26	H26	177.6°	179.9°
C28	C29	C27	C25	0.5°	0.5°
C28	C29	C27	H27	179.5°	179.9°
C27	C29	C28	C26	1.8°	0.3°
C27	C29	C28	H28	178.2°	179.8°
C29	C27	C25	H27	180.0°	179.5°
C29	C27	C25	C22	0.2°	0.5°
C29	C27	C25	H25	179.8°	179.7°
C28	C26	C22	H26	180.0°	179.9°
C28	C26	C22	C25	1.7°	0.0°
C28	C26	C22	C17	171.7°	180.0°
H28	C28	C26	C22	177.6°	179.9°
H28	C28	C26	H26	2.4°	0.0°
C26	C22	C25	C27	0.4°	0.2°
C26	C22	C25	C17	173.8°	180.0°
C26	C22	C25	H25	179.6°	180.0°
C26	C22	C17	N13	18.7°	90.0°
C26	C22	C17	H171	144.0°	150.0°
C26	C22	C17	H172	106.5°	30.1°
H26	C26	C22	C25	178.3°	180.0°
H26	C26	C22	C17	8.4°	0.0°
C27	C25	C22	H25	180.0°	179.8°
C27	C25	C22	C17	173.4°	179.8°
H27	C27	C25	C22	179.8°	180.0°
H27	C27	C25	H25	0.2°	0.2°
C25	C22	C17	N13	167.7°	90.0°
C25	C22	C17	H171	42.5°	30.1°
C25	C22	C17	H172	67.0°	150.0°
H25	C25	C22	C17	6.6°	0.0°
C22	C17	N13	H171	125.3°	120.0°
C22	C17	N13	H172	125.3°	120.0°
C22	C17	H171	H172	113.9°	119.9°
C22	C17	N13	C16	62.8°	89.9°
C22	C17	N13	C1	122.6°	90.0°
N13	C17	H171	H172	113.9°	120.0°
C17	N13	C16	C1	174.8°	179.9°
C17	N13	C16	N18	177.2°	180.0°
C17	N13	C16	N19	0.2°	0.4°
C17	N13	C1	C2	28.6°	90.0°
C17	N13	C1	H11	153.9°	150.0°
C17	N13	C1	H12	96.7°	30.0°
H171	C17	N13	C16	62.5°	150.0°
H171	C17	N13	C1	112.1°	30.0°
H172	C17	N13	C16	172.0°	30.1°
H172	C17	N13	C1	2.7°	150.0°
N13	C16	N18	N19	177.3°	179.6°
N13	C16	N18	N20	177.6°	180.0°
N13	C16	N19	N21	177.3°	179.9°
C16	N13	C1	C2	156.6°	90.1°
C16	N13	C1	H11	31.4°	30.0°
C16	N13	C1	H12	78.1°	150.0°
C1	N13	C16	N18	8.1°	0.1°
C1	N13	C16	N19	175.0°	179.6°
N13	C1	C2	H11	125.3°	120.1°
N13	C1	C2	H12	125.3°	120.0°
N13	C1	H11	H12	114.6°	120.0°
N13	C1	C2	C3	50.0°	90.0°
N13	C1	C2	C4	133.9°	90.2°
C16	N18	N20	N21	0.3°	0.1°
C16	N18	N20	H20	179.7°	180.0°
N18	C16	N19	N21	0.1°	0.5°
N19	C16	N18	N20	0.2°	0.3°
C16	N19	N21	N20	0.1°	0.5°
N18	N20	N21	H20	180.0°	179.9°
N18	N20	N21	N19	0.2°	0.3°
H20	N20	N21	N19	179.7°	179.6°
C2	C1	H11	H12	114.6°	120.0°
C1	C2	C3	C4	176.2°	179.7°
C1	C2	C3	C5	175.0°	180.0°
C1	C2	C3	H3	4.9°	0.0°
C1	C2	C4	C6	173.7°	179.7°
C1	C2	C4	H4	6.3°	0.2°
H11	C1	C2	C3	75.2°	30.0°
H11	C1	C2	C4	100.8°	149.7°
H12	C1	C2	C3	175.3°	150.0°
H12	C1	C2	C4	8.6°	29.7°
C2	C3	C5	H3	180.0°	180.0°
C2	C3	C5	C7	0.1°	0.0°
C2	C3	C5	H5	180.0°	179.9°
C3	C2	C4	C6	2.6°	0.5°
C3	C2	C4	H4	177.4°	179.9°
C4	C2	C3	C5	1.1°	0.3°
C4	C2	C3	H3	178.9°	179.7°
C2	C4	C6	C7	2.7°	0.5°
C2	C4	C6	H4	180.0°	179.5°
C2	C4	C6	H6	177.4°	179.7°
C3	C5	C7	H5	180.0°	179.9°
C3	C5	C7	CL8	174.7°	180.0°
C3	C5	C7	C6	0.0°	0.0°
H3	C3	C5	C7	179.9°	180.0°
H3	C3	C5	H5	0.1°	0.1°
C5	C7	CL8	C6	174.6°	180.0°
C5	C7	C6	C4	1.3°	0.3°
C5	C7	C6	H6	178.7°	180.0°
H5	C5	C7	CL8	5.3°	0.1°
H5	C5	C7	C6	180.0°	179.9°
CL8	C7	C6	C4	175.9°	179.7°
CL8	C7	C6	H6	4.1°	0.0°
C7	C6	C4	H6	180.0°	179.8°
C7	C6	C4	H4	177.3°	179.9°
H6	C6	C4	H4	2.7°	0.2°

Definition date:	2003-07-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1PZO