BL4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	O2	doub	1.21Å	1.25Å
C3	C4	sing	1.52Å	1.52Å
C3	C2	sing	1.54Å	1.57Å
O1	C3	sing	1.43Å	1.51Å
O1	HO1	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C1	C2	sing	1.54Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
N1	C1	sing	1.47Å	1.50Å
N1	C11	sing	1.36Å	1.33Å
C12	N1	sing	1.40Å	1.42Å
C17	C12	sing	1.39Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	C17	doub	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	C16	sing	1.38Å	1.42Å	Aromatic
C15	C14	doub	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C14	C13	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	C12	doub	1.39Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C11	C3	sing	1.52Å	1.55Å
N2	C11	doub	1.30Å	1.39Å
N2	C10	sing	1.36Å	1.37Å
C10	C5	sing	1.42Å	1.44Å	Aromatic
C5	C4	sing	1.47Å	1.46Å
C5	C6	doub	1.39Å	1.43Å	Aromatic
C9	C10	doub	1.40Å	1.41Å	Aromatic
C9	C8	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C8	C7	doub	1.39Å	1.45Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C7	C6	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C6	C18	sing	1.51Å	1.54Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C18	H18B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C4	C3	119.1°	122.1°
O2	C4	C5	125.3°	122.2°
C4	C3	C2	120.1°	109.5°
C4	C3	O1	106.3°	112.2°
C4	C3	C11	109.2°	106.8°
C3	C4	C5	115.5°	115.7°
C2	C3	O1	108.8°	112.3°
C3	C2	H2	112.1°	110.9°
C3	C2	H2A	113.8°	110.8°
C3	C2	C1	101.7°	102.3°
C2	C3	C11	102.6°	102.6°
C3	O1	HO1	109.5°	114.0°
O1	C3	C11	109.6°	112.9°
H2	C2	H2A	103.7°	110.7°
H2	C2	C1	112.2°	110.8°
H2A	C2	C1	113.8°	111.0°
C2	C1	H1	109.9°	110.1°
C2	C1	H1A	110.2°	110.1°
C2	C1	N1	108.1°	106.5°
H1	C1	H1A	108.5°	110.0°
H1	C1	N1	109.9°	110.0°
H1A	C1	N1	110.2°	110.1°
C1	N1	C11	109.9°	110.3°
C1	N1	C12	117.4°	124.9°
C11	N1	C12	132.6°	124.8°
N1	C11	C3	109.9°	107.5°
N1	C11	N2	129.9°	127.8°
N1	C12	C17	124.7°	120.0°
N1	C12	C13	115.9°	120.1°
C12	C17	H17	120.1°	120.1°
C12	C17	C16	119.9°	119.9°
C17	C12	C13	119.4°	119.9°
H17	C17	C16	120.0°	120.0°
C17	C16	H16	120.0°	120.0°
C17	C16	C15	120.0°	120.1°
H16	C16	C15	120.0°	119.9°
C16	C15	C14	121.0°	120.1°
C16	C15	H15	119.5°	120.0°
C14	C15	H15	119.5°	119.9°
C15	C14	C13	118.5°	120.1°
C15	C14	H14	120.7°	120.0°
C13	C14	H14	120.8°	119.9°
C14	C13	C12	121.3°	119.9°
C14	C13	H13	119.4°	120.0°
C12	C13	H13	119.4°	120.0°
C3	C11	N2	116.6°	124.6°
C11	N2	C10	121.7°	121.2°
N2	C10	C5	121.5°	120.4°
N2	C10	C9	114.3°	120.5°
C10	C5	C4	118.7°	118.6°
C10	C5	C6	116.6°	120.2°
C5	C10	C9	124.1°	119.0°
C4	C5	C6	124.7°	121.3°
C5	C6	C7	120.3°	119.6°
C5	C6	C18	123.5°	120.2°
C10	C9	C8	117.9°	119.9°
C10	C9	H9	121.0°	120.0°
C8	C9	H9	121.0°	120.1°
C9	C8	C7	119.2°	120.9°
C9	C8	H8	120.4°	119.6°
C7	C8	H8	120.4°	119.5°
C8	C7	C6	121.9°	120.4°
C8	C7	H7	119.0°	119.8°
C6	C7	H7	119.1°	119.7°
C7	C6	C18	116.2°	120.2°
C6	C18	H18	109.5°	109.5°
C6	C18	H18A	109.5°	109.5°
C6	C18	H18B	109.4°	109.4°
H18	C18	H18A	109.4°	109.5°
H18	C18	H18B	109.4°	109.4°
H18A	C18	H18B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C4	C3	C5	178.7°	179.7°
O2	C4	C3	C2	19.6°	30.4°
O2	C4	C3	O1	104.3°	94.9°
O2	C4	C3	C11	137.5°	140.8°
O2	C4	C5	C10	157.3°	152.7°
O2	C4	C5	C6	22.9°	26.8°
C4	C3	C2	O1	122.7°	125.3°
C4	C3	C2	C11	121.3°	113.2°
C4	C3	O1	C11	117.9°	120.8°
C4	C3	O1	HO1	73.9°	59.4°
C4	C3	C2	H2	27.5°	23.5°
C4	C3	C2	H2A	89.8°	99.8°
C4	C3	C2	C1	147.5°	141.7°
C4	C3	C11	N1	155.4°	148.4°
C4	C3	C11	N2	44.0°	31.8°
C3	C4	C5	C10	24.1°	27.6°
C3	C4	C5	C6	155.7°	152.9°
C2	C3	O1	C11	111.4°	115.4°
C2	C3	O1	HO1	56.8°	176.8°
C3	C2	H2	H2A	123.2°	123.4°
C3	C2	H2	C1	113.7°	112.9°
C3	C2	H2A	C1	115.8°	113.0°
C3	C2	C1	H1	138.9°	135.3°
C3	C2	C1	H1A	101.6°	103.3°
C3	C2	C1	N1	18.9°	16.1°
C2	C3	C11	N1	26.9°	33.2°
C2	C3	C11	N2	172.5°	147.0°
C2	C3	C4	C5	161.6°	149.9°
O1	C3	C2	H2	150.2°	148.8°
O1	C3	C2	H2A	32.9°	25.5°
O1	C3	C2	C1	89.8°	93.0°
O1	C3	C11	N1	88.5°	87.8°
O1	C3	C11	N2	72.1°	92.0°
O1	C3	C4	C5	74.5°	84.8°
HO1	O1	C3	C11	168.2°	61.4°
H2	C2	H2A	C1	122.1°	123.5°
H2	C2	C1	H1	18.9°	17.1°
H2	C2	C1	H1A	138.4°	138.5°
H2	C2	C1	N1	101.1°	102.2°
H2	C2	C3	C11	93.8°	89.7°
H2A	C2	C1	H1	98.4°	106.4°
H2A	C2	C1	H1A	21.1°	15.0°
H2A	C2	C1	N1	141.6°	134.4°
H2A	C2	C3	C11	149.0°	147.0°
C2	C1	H1	H1A	120.5°	121.5°
C2	C1	H1	N1	118.9°	117.1°
C2	C1	H1A	N1	119.3°	117.1°
C2	C1	N1	C11	2.8°	4.5°
C2	C1	N1	C12	179.9°	175.4°
C1	C2	C3	C11	26.2°	28.5°
H1	C1	H1A	N1	120.4°	121.4°
H1	C1	N1	C11	122.8°	114.8°
H1	C1	N1	C12	60.2°	65.3°
H1A	C1	N1	C11	117.7°	123.8°
H1A	C1	N1	C12	59.3°	56.1°
C1	N1	C11	C12	176.4°	179.9°
C1	N1	C12	C17	25.4°	0.1°
C1	N1	C12	C13	152.7°	179.7°
C1	N1	C11	C3	15.5°	23.8°
C1	N1	C11	N2	172.6°	156.4°
C11	N1	C12	C17	150.8°	179.9°
C11	N1	C12	C13	31.1°	0.2°
N1	C11	C3	N2	160.6°	179.8°
N1	C11	N2	C10	179.3°	172.9°
N1	C12	C17	C13	178.0°	179.8°
N1	C12	C17	H17	2.1°	0.0°
N1	C12	C17	C16	177.9°	180.0°
N1	C12	C13	C14	177.8°	179.6°
N1	C12	C13	H13	2.2°	0.2°
C12	N1	C11	C3	160.9°	156.0°
C12	N1	C11	N2	3.8°	23.8°
C12	C17	H17	C16	180.0°	180.0°
C12	C17	C16	H16	179.6°	180.0°
C12	C17	C16	C15	0.4°	0.0°
C17	C12	C13	C14	0.4°	0.6°
C17	C12	C13	H13	179.6°	179.9°
H17	C17	C16	H16	0.4°	0.0°
H17	C17	C16	C15	179.6°	179.9°
H17	C17	C12	C13	179.8°	179.8°
C17	C16	H16	C15	180.0°	179.9°
C17	C16	C15	C14	0.7°	0.0°
C17	C16	C15	H15	179.3°	180.0°
C16	C17	C12	C13	0.2°	0.3°
H16	C16	C15	C14	179.3°	179.9°
H16	C16	C15	H15	0.7°	0.0°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.5°	0.3°
C16	C15	C14	H14	179.5°	180.0°
C15	C14	C13	H14	180.0°	179.7°
C15	C14	C13	C12	0.1°	0.6°
C15	C14	C13	H13	179.9°	179.9°
H15	C15	C14	C13	179.5°	179.7°
H15	C15	C14	H14	0.5°	0.0°
C14	C13	C12	H13	180.0°	179.5°
H14	C14	C13	C12	179.9°	179.7°
H14	C14	C13	H13	0.1°	0.2°
C3	C11	N2	C10	23.4°	7.3°
C11	C3	C4	C5	43.7°	39.5°
C11	N2	C10	C5	0.0°	10.5°
C11	N2	C10	C9	178.8°	169.2°
N2	C10	C5	C9	178.7°	179.7°
N2	C10	C5	C4	0.2°	0.5°
N2	C10	C5	C6	179.6°	180.0°
N2	C10	C9	C8	179.9°	180.0°
N2	C10	C9	H9	0.1°	0.0°
C10	C5	C4	C6	179.8°	179.5°
C5	C10	C9	C8	1.4°	0.3°
C5	C10	C9	H9	178.6°	179.7°
C10	C5	C6	C7	0.4°	0.0°
C10	C5	C6	C18	179.6°	179.9°
C4	C5	C10	C9	178.9°	179.8°
C4	C5	C6	C7	179.4°	179.5°
C4	C5	C6	C18	0.2°	0.4°
C6	C5	C10	C9	0.9°	0.3°
C5	C6	C7	C8	0.5°	0.3°
C5	C6	C7	C18	179.2°	179.9°
C5	C6	C7	H7	179.5°	179.9°
C5	C6	C18	H18	147.6°	90.0°
C5	C6	C18	H18A	27.6°	150.0°
C5	C6	C18	H18B	92.4°	30.0°
C10	C9	C8	H9	180.0°	180.0°
C10	C9	C8	C7	1.3°	0.0°
C10	C9	C8	H8	178.7°	180.0°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	C6	0.9°	0.3°
C9	C8	C7	H7	179.1°	179.9°
H9	C9	C8	C7	178.7°	180.0°
H9	C9	C8	H8	1.3°	0.0°
C8	C7	C6	H7	180.0°	179.8°
C8	C7	C6	C18	179.7°	179.8°
H8	C8	C7	C6	179.1°	179.7°
H8	C8	C7	H7	0.9°	0.1°
C7	C6	C18	H18	31.6°	90.0°
C7	C6	C18	H18A	151.6°	30.1°
C7	C6	C18	H18B	88.4°	150.1°
H7	C7	C6	C18	0.3°	0.0°
C6	C18	H18	H18A	120.0°	120.0°
C6	C18	H18	H18B	120.0°	120.0°
C6	C18	H18A	H18B	120.0°	120.0°
H18	C18	H18A	H18B	120.0°	120.0°

Definition date:	2008-01-19
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3BZ7