BFH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	O1	sing	1.34Å	1.35Å
O1	HO1	sing	0.97Å	0.95Å
O3	C2	doub	1.21Å	1.22Å
C2	C4	sing	1.51Å	1.52Å
N5	C4	sing	1.47Å	1.49Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C6	N5	sing	1.38Å	1.39Å	Aromatic
C17	N5	sing	1.37Å	1.40Å	Aromatic
C7	C6	doub	1.36Å	1.35Å	Aromatic
C18	C6	sing	1.47Å	1.47Å
C7	C8	sing	1.41Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C9	C8	doub	1.41Å	1.43Å	Aromatic
C8	C17	sing	1.40Å	1.43Å	Aromatic
C9	C10	sing	1.35Å	1.36Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	doub	1.41Å	1.43Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C16	sing	1.41Å	1.47Å	Aromatic
C11	C12	sing	1.40Å	1.42Å	Aromatic
C12	C13	doub	1.36Å	1.38Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	sing	1.39Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	C14	doub	1.36Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C16	C15	sing	1.40Å	1.44Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C17	C16	doub	1.41Å	1.46Å	Aromatic
O19	C18	doub	1.22Å	1.36Å
C18	O20	sing	1.35Å	1.22Å
O20	HO20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	O1	HO1	109.5°	117.1°
O1	C2	O3	120.0°	120.0°
O1	C2	C4	118.7°	120.0°
O3	C2	C4	121.3°	120.0°
C2	C4	N5	111.0°	109.5°
C2	C4	H4	108.9°	109.5°
C2	C4	H4A	109.0°	109.5°
N5	C4	H4	109.0°	109.5°
N5	C4	H4A	108.9°	109.5°
C4	N5	C6	123.0°	125.6°
C4	N5	C17	128.3°	125.6°
H4	C4	H4A	110.0°	109.4°
C6	N5	C17	108.7°	108.9°
N5	C6	C7	109.6°	108.9°
N5	C6	C18	129.1°	125.6°
N5	C17	C8	105.4°	107.6°
N5	C17	C16	136.8°	133.1°
C7	C6	C18	121.2°	125.5°
C6	C7	C8	107.9°	107.6°
C6	C7	H7	126.0°	126.2°
C6	C18	O19	117.9°	120.0°
C6	C18	O20	121.0°	120.0°
C8	C7	H7	126.1°	126.2°
C7	C8	C9	129.4°	132.8°
C7	C8	C17	108.3°	107.0°
C9	C8	C17	122.3°	120.2°
C8	C9	C10	120.4°	120.9°
C8	C9	H9	119.8°	119.6°
C8	C17	C16	117.8°	119.3°
C10	C9	H9	119.8°	119.5°
C9	C10	C11	120.9°	120.4°
C9	C10	H10	119.6°	119.8°
C11	C10	H10	119.6°	119.7°
C10	C11	C16	120.5°	119.9°
C10	C11	C12	119.5°	120.8°
C16	C11	C12	120.0°	119.3°
C11	C16	C15	117.0°	119.5°
C11	C16	C17	118.1°	119.3°
C11	C12	C13	120.0°	119.7°
C11	C12	H12	120.0°	120.2°
C13	C12	H12	120.0°	120.1°
C12	C13	C14	121.8°	120.9°
C12	C13	H13	119.1°	119.5°
C14	C13	H13	119.1°	119.5°
C13	C14	C15	119.6°	120.9°
C13	C14	H14	120.2°	119.6°
C15	C14	H14	120.2°	119.5°
C14	C15	C16	121.6°	119.6°
C14	C15	H15	119.2°	120.2°
C16	C15	H15	119.2°	120.2°
C15	C16	C17	124.8°	121.1°
O19	C18	O20	121.1°	120.0°
C18	O20	HO20	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	O3	C4	179.7°	180.0°
O1	C2	C4	N5	166.3°	180.0°
O1	C2	C4	H4	73.7°	59.9°
O1	C2	C4	H4A	46.3°	60.0°
HO1	O1	C2	O3	0.0°	0.0°
HO1	O1	C2	C4	179.7°	180.0°
O3	C2	C4	N5	13.5°	0.0°
O3	C2	C4	H4	106.5°	120.0°
O3	C2	C4	H4A	133.5°	120.0°
C2	C4	N5	H4	120.0°	120.0°
C2	C4	N5	H4A	120.0°	120.0°
C2	C4	H4	H4A	119.4°	120.0°
C2	C4	N5	C6	102.0°	95.9°
C2	C4	N5	C17	77.8°	84.4°
N5	C4	H4	H4A	119.4°	120.0°
C4	N5	C6	C17	179.9°	179.7°
C4	N5	C6	C7	177.9°	180.0°
C4	N5	C6	C18	2.5°	0.0°
C4	N5	C17	C8	178.2°	179.8°
C4	N5	C17	C16	1.7°	0.8°
H4	C4	N5	C6	18.0°	24.1°
H4	C4	N5	C17	162.2°	155.5°
H4A	C4	N5	C6	138.0°	144.1°
H4A	C4	N5	C17	42.2°	35.6°
N5	C6	C7	C18	179.6°	180.0°
N5	C6	C7	C8	1.5°	0.0°
N5	C6	C7	H7	178.6°	180.0°
C6	N5	C17	C8	2.0°	0.4°
C6	N5	C17	C16	178.2°	179.5°
N5	C6	C18	O19	119.6°	180.0°
N5	C6	C18	O20	60.5°	0.0°
C17	N5	C6	C7	2.2°	0.3°
C17	N5	C6	C18	177.4°	179.8°
N5	C17	C8	C7	1.1°	0.4°
N5	C17	C8	C9	179.5°	179.8°
N5	C17	C8	C16	179.9°	179.2°
N5	C17	C16	C11	179.5°	179.5°
N5	C17	C16	C15	0.9°	0.8°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	179.1°	180.0°
C6	C7	C8	C17	0.2°	0.3°
C7	C6	C18	O19	59.9°	0.1°
C7	C6	C18	O20	120.0°	179.9°
C18	C6	C7	C8	178.1°	180.0°
C18	C6	C7	H7	1.8°	0.1°
C6	C18	O19	O20	180.0°	180.0°
C6	C18	O20	HO20	180.0°	179.9°
C7	C8	C9	C17	179.2°	179.7°
C7	C8	C9	C10	179.3°	180.0°
C7	C8	C9	H9	0.7°	0.0°
C7	C8	C17	C16	179.0°	179.6°
H7	C7	C8	C9	0.8°	0.0°
H7	C7	C8	C17	179.8°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.4°	0.0°
C8	C9	C10	H10	179.6°	180.0°
C9	C8	C17	C16	0.4°	0.6°
C17	C8	C9	C10	0.0°	0.3°
C17	C8	C9	H9	180.0°	179.7°
C8	C17	C16	C11	0.4°	0.6°
C8	C17	C16	C15	179.3°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C16	0.4°	0.0°
C9	C10	C11	C12	180.0°	180.0°
H9	C9	C10	C11	179.6°	180.0°
H9	C9	C10	H10	0.4°	0.0°
C10	C11	C16	C12	179.5°	180.0°
C10	C11	C12	C13	179.9°	180.0°
C10	C11	C12	H12	0.2°	0.1°
C10	C11	C16	C15	179.7°	180.0°
C10	C11	C16	C17	0.0°	0.3°
H10	C10	C11	C16	179.6°	180.0°
H10	C10	C11	C12	0.1°	0.0°
C16	C11	C12	C13	0.6°	0.0°
C16	C11	C12	H12	179.4°	180.0°
C11	C16	C15	C14	0.6°	0.0°
C11	C16	C15	C17	179.6°	179.7°
C11	C16	C15	H15	179.4°	179.9°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.0°
C11	C12	C13	H13	179.8°	180.0°
C12	C11	C16	C15	0.8°	0.0°
C12	C11	C16	C17	179.6°	179.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.0°	0.0°
C12	C13	C14	H14	179.9°	180.0°
H12	C12	C13	C14	179.8°	179.9°
H12	C12	C13	H13	0.2°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.3°	0.0°
C13	C14	C15	H15	179.7°	180.0°
H13	C13	C14	C15	180.0°	180.0°
H13	C13	C14	H14	0.0°	0.1°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	179.7°	179.7°
H14	C14	C15	C16	179.7°	180.0°
H14	C14	C15	H15	0.3°	0.1°
H15	C15	C16	C17	0.3°	0.4°
O19	C18	O20	HO20	0.0°	0.1°

Definition date:	2010-05-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3N6K