ITB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.41Å	1.38Å	Aromatic
C1	C10	sing	1.41Å	1.39Å	Aromatic
C1	C6	sing	1.42Å	1.41Å	Aromatic
C10	C14	sing	1.49Å	1.51Å
C10	C9	doub	1.40Å	1.38Å	Aromatic
C14	O19	doub	1.22Å	1.23Å
C14	N15	sing	1.44Å	1.35Å
N15	C20	sing	1.47Å	1.46Å
N15	S16	sing	1.71Å	1.54Å
C20	C21	sing	1.50Å	1.49Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	O22	doub	1.22Å	1.25Å
C21	O23	sing	1.36Å	1.34Å
O23	HO23	sing	0.98Å	0.95Å
S16	O18	doub	1.45Å	1.46Å
S16	O17	doub	1.45Å	1.45Å
S16	C9	sing	1.74Å	1.77Å
C9	C8	sing	1.38Å	1.38Å	Aromatic
C8	C7	doub	1.39Å	1.37Å	Aromatic
C8	C11	sing	1.45Å	1.50Å
C11	O13	doub	1.23Å	1.34Å
C11	O12	sing	1.36Å	1.21Å
O12	HO12	sing	0.98Å	0.95Å
C7	C6	sing	1.41Å	1.37Å	Aromatic
C7	H7	sing	1.09Å	1.08Å
C6	C5	doub	1.40Å	1.41Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C4	C3	doub	1.39Å	1.41Å	Aromatic
C4	H4	sing	1.09Å	1.08Å
C3	C2	sing	1.40Å	1.40Å	Aromatic
C3	H3	sing	1.09Å	1.08Å
C2	H2	sing	1.09Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C10	126.0°	124.9°
C2	C1	C6	117.9°	117.9°
C1	C2	C3	119.0°	121.4°
C1	C2	H2	120.5°	121.4°
C10	C1	C6	116.1°	117.2°
C1	C10	C14	128.8°	127.6°
C1	C10	C9	125.7°	120.1°
C1	C6	C7	114.1°	120.5°
C1	C6	C5	125.2°	119.6°
C14	C10	C9	105.4°	112.3°
C10	C14	O19	117.3°	126.6°
C10	C14	N15	111.9°	108.1°
C10	C9	S16	112.8°	113.1°
C10	C9	C8	120.1°	123.4°
O19	C14	N15	130.4°	125.3°
C14	N15	C20	115.5°	122.4°
C14	N15	S16	118.1°	115.1°
C20	N15	S16	114.2°	122.5°
N15	C20	C21	121.3°	108.6°
N15	C20	H201	105.7°	109.0°
N15	C20	H202	102.9°	109.1°
N15	S16	O18	106.6°	110.2°
N15	S16	O17	114.8°	110.2°
N15	S16	C9	91.6°	91.4°
C21	C20	H201	105.7°	109.6°
C21	C20	H202	102.9°	109.9°
C20	C21	O22	120.4°	126.4°
C20	C21	O23	122.6°	109.9°
H201	C20	H202	119.3°	110.6°
O22	C21	O23	117.0°	123.6°
C21	O23	HO23	109.5°	111.9°
O18	S16	O17	119.7°	123.5°
O18	S16	C9	109.4°	108.4°
O17	S16	C9	111.1°	108.4°
S16	C9	C8	127.1°	123.5°
C9	C8	C7	111.3°	117.2°
C9	C8	C11	126.6°	123.0°
C7	C8	C11	122.1°	119.7°
C8	C7	C6	132.7°	121.6°
C8	C7	H7	113.7°	119.0°
C8	C11	O13	110.7°	125.5°
C8	C11	O12	130.4°	112.4°
O13	C11	O12	118.9°	122.1°
C11	O12	HO12	109.5°	113.1°
C6	C7	H7	113.7°	119.5°
C7	C6	C5	120.7°	119.8°
C6	C5	C4	114.7°	121.1°
C6	C5	H5	122.6°	120.5°
C4	C5	H5	122.6°	118.4°
C5	C4	C3	121.5°	119.8°
C5	C4	H4	119.3°	120.1°
C3	C4	H4	119.3°	120.1°
C4	C3	C2	121.7°	120.1°
C4	C3	H3	119.1°	120.0°
C2	C3	H3	119.1°	120.0°
C3	C2	H2	120.5°	117.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C10	C6	179.9°	180.0°
C2	C1	C10	C14	2.7°	0.0°
C2	C1	C10	C9	179.9°	179.9°
C2	C1	C6	C7	179.1°	179.9°
C2	C1	C6	C5	0.3°	0.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	H3	179.7°	180.0°
C1	C10	C14	C9	177.8°	179.9°
C1	C10	C14	O19	5.3°	0.2°
C1	C10	C14	N15	178.4°	179.9°
C1	C10	C9	S16	180.0°	179.9°
C1	C10	C9	C8	0.4°	0.1°
C10	C1	C6	C7	0.9°	0.0°
C10	C1	C6	C5	179.7°	180.0°
C10	C1	C2	C3	179.7°	180.0°
C10	C1	C2	H2	0.3°	0.0°
C6	C1	C10	C14	177.4°	180.0°
C6	C1	C10	C9	0.0°	0.1°
C1	C6	C7	C8	1.9°	0.0°
C1	C6	C7	C5	178.8°	179.9°
C1	C6	C7	H7	178.1°	180.0°
C1	C6	C5	C4	0.8°	0.0°
C1	C6	C5	H5	179.2°	180.0°
C6	C1	C2	C3	0.2°	0.0°
C6	C1	C2	H2	179.8°	180.0°
C10	C14	O19	N15	171.6°	179.9°
C10	C14	N15	C20	144.6°	179.9°
C10	C14	N15	S16	4.2°	0.0°
C14	C10	C9	S16	2.1°	0.0°
C14	C10	C9	C8	177.5°	180.0°
C9	C10	C14	O19	176.9°	179.9°
C9	C10	C14	N15	3.8°	0.0°
C10	C9	S16	N15	0.1°	0.0°
C10	C9	S16	O18	108.2°	111.9°
C10	C9	S16	O17	117.4°	111.8°
C10	C9	S16	C8	179.5°	180.0°
C10	C9	C8	C7	0.2°	0.0°
C10	C9	C8	C11	178.5°	180.0°
O19	C14	N15	C20	43.4°	0.2°
O19	C14	N15	S16	176.2°	179.9°
C14	N15	C20	S16	141.9°	179.9°
C14	N15	C20	C21	61.4°	89.5°
C14	N15	C20	H201	178.6°	30.0°
C14	N15	C20	H202	52.7°	150.8°
C14	N15	S16	O18	113.2°	110.3°
C14	N15	S16	O17	111.7°	110.2°
C14	N15	S16	C9	2.5°	0.0°
N15	C20	C21	H201	120.0°	119.0°
N15	C20	C21	H202	114.1°	119.3°
N15	C20	H201	H202	115.1°	119.9°
N15	C20	C21	O22	172.8°	1.0°
N15	C20	C21	O23	7.2°	179.1°
C20	N15	S16	O18	105.9°	69.7°
C20	N15	S16	O17	29.1°	69.9°
C20	N15	S16	C9	143.3°	179.9°
S16	N15	C20	C21	80.5°	90.6°
S16	N15	C20	H201	39.5°	150.0°
S16	N15	C20	H202	165.4°	29.1°
N15	S16	O18	O17	132.4°	133.1°
N15	S16	O18	C9	97.8°	98.6°
N15	S16	O17	C9	102.2°	98.6°
N15	S16	C9	C8	179.5°	180.0°
C21	C20	H201	H202	115.1°	121.3°
C20	C21	O22	O23	180.0°	179.9°
C20	C21	O23	HO23	180.0°	180.0°
H201	C20	C21	O22	67.2°	120.0°
H201	C20	C21	O23	112.8°	60.0°
H202	C20	C21	O22	58.6°	118.2°
H202	C20	C21	O23	121.3°	61.7°
O22	C21	O23	HO23	0.0°	0.1°
O18	S16	O17	C9	129.0°	128.3°
O18	S16	C9	C8	72.3°	68.1°
O17	S16	C9	C8	62.1°	68.2°
S16	C9	C8	C7	179.3°	180.0°
S16	C9	C8	C11	2.0°	0.0°
C9	C8	C7	C11	178.8°	180.0°
C9	C8	C11	O13	25.7°	30.0°
C9	C8	C11	O12	155.3°	150.1°
C9	C8	C7	C6	1.5°	0.0°
C9	C8	C7	H7	178.5°	180.0°
C7	C8	C11	O13	152.9°	150.0°
C7	C8	C11	O12	26.1°	30.0°
C8	C7	C6	H7	180.0°	179.9°
C8	C7	C6	C5	179.2°	179.9°
C8	C11	O13	O12	179.1°	180.0°
C8	C11	O12	HO12	178.8°	180.0°
C11	C8	C7	C6	177.3°	180.0°
C11	C8	C7	H7	2.7°	0.0°
O13	C11	O12	HO12	0.0°	0.0°
C7	C6	C5	C4	179.4°	179.9°
C7	C6	C5	H5	0.6°	0.1°
H7	C7	C6	C5	0.7°	0.0°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	0.6°	0.0°
C6	C5	C4	H4	179.4°	180.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.2°	0.0°
C5	C4	C3	H3	179.8°	180.0°
H5	C5	C4	C3	179.4°	180.0°
H5	C5	C4	H4	0.6°	0.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	H2	179.7°	180.0°
H4	C4	C3	C2	179.8°	180.0°
H4	C4	C3	H3	0.2°	0.0°
H3	C3	C2	H2	0.3°	0.0°

Definition date:	2006-11-15
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB