BHF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	sing	1.41Å	1.39Å	Aromatic
C8	C7	doub	1.36Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	O2	doub	1.22Å	1.23Å
C9	C10	sing	1.47Å	1.40Å	Aromatic
C10	C11	sing	1.40Å	1.39Å	Aromatic
C10	C19	doub	1.40Å	1.39Å	Aromatic
C11	C12	doub	1.36Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	sing	1.41Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	doub	1.40Å	1.39Å	Aromatic
C13	C18	sing	1.42Å	1.39Å	Aromatic
C14	C15	sing	1.36Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	sing	1.36Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C18	doub	1.40Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C19	sing	1.41Å	1.39Å	Aromatic
C19	O1	sing	1.35Å	1.36Å	Aromatic
O1	C7	sing	1.34Å	1.36Å	Aromatic
C7	C1	sing	1.48Å	1.39Å	Aromatic
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	118.7°	119.4°
C9	C8	H8	120.6°	120.3°
C8	C9	O2	117.3°	121.3°
C8	C9	C10	120.5°	117.5°
C7	C8	H8	120.6°	120.4°
C8	C7	O1	119.0°	122.3°
C8	C7	C1	123.8°	118.8°
O2	C9	C10	121.9°	121.3°
C9	C10	C11	122.8°	121.0°
C9	C10	C19	118.7°	118.4°
C11	C10	C19	118.4°	120.7°
C10	C11	C12	120.1°	120.7°
C10	C11	H11	119.9°	119.7°
C10	C19	C18	122.0°	119.0°
C10	C19	O1	118.8°	120.0°
C12	C11	H11	120.0°	119.6°
C11	C12	C13	120.9°	120.2°
C11	C12	H12	119.5°	119.9°
C13	C12	H12	119.5°	119.9°
C12	C13	C14	121.0°	120.9°
C12	C13	C18	119.3°	119.9°
C14	C13	C18	119.7°	119.2°
C13	C14	C15	119.7°	119.8°
C13	C14	H14	120.1°	120.1°
C13	C18	C17	120.7°	119.5°
C13	C18	C19	119.2°	119.4°
C15	C14	H14	120.1°	120.1°
C14	C15	C16	120.6°	120.9°
C14	C15	H15	119.7°	119.6°
C16	C15	H15	119.7°	119.5°
C15	C16	C17	119.8°	120.9°
C15	C16	H16	120.1°	119.5°
C17	C16	H16	120.1°	119.6°
C16	C17	C18	119.6°	119.7°
C16	C17	H17	120.2°	120.2°
C18	C17	H17	120.2°	120.1°
C17	C18	C19	120.1°	121.1°
C18	C19	O1	119.0°	120.9°
C19	O1	C7	121.8°	122.4°
O1	C7	C1	116.9°	118.9°
C7	C1	C2	121.8°	120.2°
C7	C1	C6	117.5°	120.1°
C2	C1	C6	120.5°	119.7°
C1	C2	C3	118.2°	119.9°
C1	C2	H2	120.9°	120.1°
C1	C6	C5	121.0°	119.9°
C1	C6	H6	119.5°	120.1°
C3	C2	H2	120.9°	120.1°
C2	C3	C4	121.6°	120.1°
C2	C3	H3	119.2°	119.9°
C4	C3	H3	119.2°	119.9°
C3	C4	C5	119.8°	120.3°
C3	C4	H4	120.1°	119.9°
C5	C4	H4	120.1°	119.8°
C4	C5	C6	118.9°	120.1°
C4	C5	H5	120.5°	120.0°
C6	C5	H5	120.6°	119.9°
C5	C6	H6	119.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H8	180.0°	179.9°
C8	C9	O2	C10	172.9°	179.6°
C8	C9	C10	C11	176.7°	180.0°
C8	C9	C10	C19	0.7°	0.5°
C9	C8	C7	O1	6.6°	0.1°
C9	C8	C7	C1	179.6°	180.0°
C7	C8	C9	O2	171.6°	180.0°
C7	C8	C9	C10	1.4°	0.3°
C8	C7	O1	C19	17.4°	0.1°
C8	C7	O1	C1	173.5°	179.9°
C8	C7	C1	C2	3.8°	140.2°
C8	C7	C1	C6	179.9°	40.1°
H8	C8	C9	O2	8.5°	0.1°
H8	C8	C9	C10	178.6°	179.8°
H8	C8	C7	O1	173.5°	180.0°
H8	C8	C7	C1	0.4°	0.1°
O2	C9	C10	C11	10.7°	0.3°
O2	C9	C10	C19	173.3°	179.8°
C9	C10	C11	C19	176.0°	179.5°
C9	C10	C11	C12	175.0°	179.5°
C9	C10	C11	H11	5.0°	0.6°
C9	C10	C19	C18	174.5°	179.8°
C9	C10	C19	O1	10.8°	0.5°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.6°	0.0°
C10	C11	C12	H12	179.4°	180.0°
C11	C10	C19	C18	1.6°	0.3°
C11	C10	C19	O1	173.1°	180.0°
C19	C10	C11	C12	0.9°	0.1°
C19	C10	C11	H11	179.1°	180.0°
C10	C19	C18	C13	0.8°	0.5°
C10	C19	C18	C17	177.7°	179.8°
C10	C19	C18	O1	174.7°	179.7°
C10	C19	O1	C7	19.5°	0.3°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	177.1°	180.0°
C11	C12	C13	C18	1.4°	0.2°
H11	C11	C12	C13	179.4°	180.0°
H11	C11	C12	H12	0.6°	0.1°
C12	C13	C14	C18	178.5°	179.7°
C12	C13	C14	C15	178.8°	180.0°
C12	C13	C14	H14	1.2°	0.0°
C12	C13	C18	C17	179.2°	179.8°
C12	C13	C18	C19	0.7°	0.5°
H12	C12	C13	C14	2.9°	0.1°
H12	C12	C13	C18	178.6°	179.8°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.4°	0.0°
C13	C14	C15	H15	179.5°	180.0°
C14	C13	C18	C17	0.7°	0.5°
C14	C13	C18	C19	177.8°	179.8°
C18	C13	C14	C15	0.2°	0.2°
C18	C13	C14	H14	179.7°	179.7°
C13	C18	C17	C16	0.4°	0.4°
C13	C18	C17	C19	178.5°	179.3°
C13	C18	C17	H17	179.6°	179.8°
C13	C18	C19	O1	173.9°	179.8°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.7°	0.1°
C14	C15	C16	H16	179.3°	180.0°
H14	C14	C15	C16	179.6°	180.0°
H14	C14	C15	H15	0.4°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.2°
C15	C16	C17	H17	179.8°	180.0°
H15	C15	C16	C17	179.3°	180.0°
H15	C15	C16	H16	0.7°	0.0°
C16	C17	C18	H17	180.0°	179.8°
C16	C17	C18	C19	178.0°	179.8°
H16	C16	C17	C18	179.8°	179.8°
H16	C16	C17	H17	0.2°	0.0°
C17	C18	C19	O1	7.6°	0.5°
H17	C17	C18	C19	2.0°	0.4°
C18	C19	O1	C7	165.6°	180.0°
C19	O1	C7	C1	169.1°	180.0°
O1	C7	C1	C2	169.4°	39.7°
O1	C7	C1	C6	6.7°	140.0°
C7	C1	C2	C6	176.0°	179.7°
C7	C1	C2	C3	175.7°	180.0°
C7	C1	C2	H2	4.3°	0.1°
C7	C1	C6	C5	175.9°	179.7°
C7	C1	C6	H6	4.1°	0.3°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C6	C5	0.3°	0.6°
C2	C1	C6	H6	179.7°	180.0°
C6	C1	C2	C3	0.3°	0.3°
C6	C1	C2	H2	179.7°	179.8°
C1	C6	C5	C4	0.0°	0.6°
C1	C6	C5	H6	180.0°	179.4°
C1	C6	C5	H5	180.0°	179.6°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H4	179.9°	179.9°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	H3	0.2°	0.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	H5	179.9°	179.9°
H3	C3	C4	C5	180.0°	180.0°
H3	C3	C4	H4	0.1°	0.1°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	180.0°	180.0°
H4	C4	C5	C6	179.9°	179.8°
H4	C4	C5	H5	0.1°	0.0°
H5	C5	C6	H6	0.0°	0.2°

Definition date:	2006-06-30
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB