STT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAG	CBK	doub	1.36Å	1.40Å
SBA	CBK	sing	1.77Å	1.70Å
SBA	CBJ	sing	1.77Å	1.67Å
CBK	CBI	sing	1.46Å	1.40Å
CBJ	SAE	doub	1.71Å	1.73Å
CBJ	NBM	sing	1.34Å	1.35Å
CBI	OAA	doub	1.22Å	1.25Å
CBI	NBM	sing	1.32Å	1.38Å
NBM	CAV	sing	1.46Å	1.48Å
CAV	CAX	sing	1.53Å	1.52Å
CAX	SBN	sing	1.81Å	1.81Å
OAD	SBN	doub	1.42Å	1.41Å
SBN	OAC	doub	1.42Å	1.45Å
SBN	OAB	sing	1.52Å	1.45Å
CAX	H1	sing	1.09Å	1.10Å
CAX	H2	sing	1.09Å	1.10Å
CAV	H3	sing	1.09Å	1.10Å
CAV	H4	sing	1.09Å	1.10Å
CAG	H5	sing	1.08Å	1.08Å
CAG	C5	sing	1.47Å	10.45Å
C5	C1	sing	1.47Å	0.00Å	Aromatic
C1	N2	doub	1.31Å	0.00Å	Aromatic
N2	N1	sing	1.40Å	0.00Å	Aromatic
N1	C4	sing	1.35Å	0.00Å	Aromatic
C4	C5	doub	1.38Å	0.00Å	Aromatic
N1	C2	sing	1.40Å	0.00Å
C2	C3	sing	1.39Å	0.00Å	Aromatic
C3	C6	doub	1.38Å	0.00Å	Aromatic
C6	C7	sing	1.38Å	0.00Å	Aromatic
C7	C8	doub	1.38Å	0.00Å	Aromatic
C8	C9	sing	1.38Å	0.00Å	Aromatic
C9	C2	doub	1.39Å	0.00Å	Aromatic
C1	C10	sing	1.48Å	0.00Å
C10	C11	sing	1.40Å	0.00Å	Aromatic
C11	C12	doub	1.38Å	0.00Å	Aromatic
C12	C13	sing	1.39Å	0.00Å	Aromatic
C13	C14	doub	1.39Å	0.00Å	Aromatic
C14	C15	sing	1.38Å	0.00Å	Aromatic
C15	C10	doub	1.39Å	0.00Å	Aromatic
C13	O1	sing	1.36Å	0.00Å
O1	C17	sing	1.36Å	0.00Å
C17	C18	sing	1.39Å	0.00Å	Aromatic
C18	C19	doub	1.38Å	0.00Å	Aromatic
C19	C20	sing	1.38Å	0.00Å	Aromatic
C20	C21	doub	1.38Å	0.00Å	Aromatic
C21	C22	sing	1.38Å	0.00Å	Aromatic
C22	C17	doub	1.39Å	0.00Å	Aromatic
C18	F1	sing	1.35Å	0.00Å
OAB	H8	sing	0.97Å	0.95Å
C4	H6	sing	1.08Å	0.00Å
C3	H7	sing	1.08Å	0.00Å
C6	H9	sing	1.08Å	0.00Å
C7	H10	sing	1.08Å	0.00Å
C8	H11	sing	1.08Å	0.00Å
C9	H12	sing	1.08Å	0.00Å
C11	H13	sing	1.08Å	0.00Å
C12	H14	sing	1.08Å	0.00Å
C14	H15	sing	1.08Å	0.00Å
C15	H16	sing	1.08Å	0.00Å
C19	H17	sing	1.08Å	0.00Å
C20	H18	sing	1.08Å	0.00Å
C21	H19	sing	1.08Å	0.00Å
C22	H20	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAG	CBK	SBA	127.5°	127.9°
CAG	CBK	CBI	125.6°	128.0°
CBK	CAG	H5	158.7°	120.0°
CBK	CAG	C5	42.6°	120.0°
CBK	SBA	CBJ	95.8°	94.6°
SBA	CBK	CBI	106.8°	104.1°
SBA	CBJ	SAE	123.1°	126.6°
SBA	CBJ	NBM	109.3°	106.9°
CBK	CBI	OAA	119.3°	122.5°
CBK	CBI	NBM	113.3°	115.0°
SAE	CBJ	NBM	127.6°	126.6°
CBJ	NBM	CBI	114.7°	119.4°
CBJ	NBM	CAV	119.1°	120.2°
OAA	CBI	NBM	127.4°	122.5°
CBI	NBM	CAV	126.2°	120.3°
NBM	CAV	CAX	111.4°	109.4°
NBM	CAV	H3	109.0°	109.4°
NBM	CAV	H4	109.0°	109.5°
CAV	CAX	SBN	112.4°	109.5°
CAV	CAX	H1	108.7°	109.4°
CAV	CAX	H2	108.7°	109.5°
CAX	CAV	H3	109.0°	109.5°
CAX	CAV	H4	109.0°	109.5°
CAX	SBN	OAD	98.1°	110.6°
CAX	SBN	OAC	97.6°	110.5°
CAX	SBN	OAB	95.8°	104.5°
SBN	CAX	H1	108.7°	109.4°
SBN	CAX	H2	108.7°	109.5°
OAD	SBN	OAC	118.6°	121.0°
OAD	SBN	OAB	117.6°	104.3°
OAC	SBN	OAB	119.3°	104.3°
SBN	OAB	H8	109.5°	114.0°
H1	CAX	H2	109.5°	109.5°
H3	CAV	H4	109.4°	109.5°
H5	CAG	C5	158.7°	120.0°
CAG	C5	C1	90.0°	126.8°
CAG	C5	C4	90.0°	126.8°
C5	C1	N2	90.0°	107.1°
C1	C5	C4	90.0°	106.3°
C5	C1	C10	90.0°	126.4°
C1	N2	N1	90.0°	109.1°
N2	C1	C10	90.0°	126.5°
N2	N1	C4	90.0°	109.7°
N2	N1	C2	90.0°	125.2°
N1	C4	C5	90.0°	107.7°
C4	N1	C2	90.0°	125.1°
N1	C4	H6	90.0°	126.1°
C5	C4	H6	90.0°	126.1°
N1	C2	C3	90.0°	120.0°
N1	C2	C9	90.0°	120.1°
C2	C3	C6	90.0°	119.9°
C3	C2	C9	90.0°	119.9°
C2	C3	H7	90.0°	120.1°
C3	C6	C7	90.0°	120.1°
C6	C3	H7	90.0°	120.0°
C3	C6	H9	90.0°	120.0°
C6	C7	C8	90.0°	120.1°
C7	C6	H9	90.0°	119.9°
C6	C7	H10	90.0°	120.0°
C7	C8	C9	90.0°	120.0°
C8	C7	H10	90.0°	119.9°
C7	C8	H11	90.0°	120.0°
C8	C9	C2	90.0°	119.9°
C9	C8	H11	90.0°	120.0°
C8	C9	H12	90.0°	120.0°
C2	C9	H12	90.0°	120.1°
C1	C10	C11	90.0°	120.0°
C1	C10	C15	90.0°	120.1°
C10	C11	C12	90.0°	119.9°
C11	C10	C15	90.0°	119.9°
C10	C11	H13	90.0°	120.0°
C11	C12	C13	90.0°	120.1°
C12	C11	H13	90.0°	120.1°
C11	C12	H14	90.0°	119.9°
C12	C13	C14	90.0°	120.2°
C12	C13	O1	90.0°	119.9°
C13	C12	H14	90.0°	120.0°
C13	C14	C15	90.0°	120.1°
C14	C13	O1	90.0°	119.9°
C13	C14	H15	90.0°	120.0°
C14	C15	C10	90.0°	119.9°
C15	C14	H15	90.0°	120.0°
C14	C15	H16	90.0°	120.0°
C10	C15	H16	90.0°	120.0°
C13	O1	C17	90.0°	118.0°
O1	C17	C18	90.0°	120.0°
O1	C17	C22	90.0°	120.1°
C17	C18	C19	90.0°	119.9°
C18	C17	C22	90.0°	119.9°
C17	C18	F1	90.0°	120.1°
C18	C19	C20	90.0°	120.1°
C19	C18	F1	90.0°	120.1°
C18	C19	H17	90.0°	119.9°
C19	C20	C21	90.0°	120.1°
C20	C19	H17	90.0°	120.0°
C19	C20	H18	90.0°	119.9°
C20	C21	C22	90.0°	120.1°
C21	C20	H18	90.0°	120.0°
C20	C21	H19	90.0°	119.9°
C21	C22	C17	90.0°	120.0°
C22	C21	H19	90.0°	120.0°
C21	C22	H20	90.0°	120.0°
C17	C22	H20	90.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAG	CBK	SBA	CBI	179.4°	179.9°
CAG	CBK	SBA	CBJ	179.5°	180.0°
CAG	CBK	CBI	OAA	0.5°	0.3°
CAG	CBK	CBI	NBM	179.8°	179.8°
CBK	CAG	H5	C5	179.9°	180.0°
CBK	CAG	C5	C1	90.0°	145.7°
CBK	CAG	C5	C4	90.0°	34.7°
CBK	SBA	CBJ	SAE	179.1°	179.8°
CBK	SBA	CBJ	NBM	0.2°	0.2°
SBA	CBK	CBI	OAA	179.9°	179.8°
SBA	CBK	CBI	NBM	0.4°	0.1°
SBA	CBK	CAG	H5	31.6°	7.9°
SBA	CBK	CAG	C5	148.4°	172.2°
CBJ	SBA	CBK	CBI	0.1°	0.0°
SBA	CBJ	SAE	NBM	178.7°	180.0°
SBA	CBJ	NBM	CBI	0.4°	0.3°
SBA	CBJ	NBM	CAV	179.2°	180.0°
CBK	CBI	NBM	CBJ	0.5°	0.2°
CBK	CBI	OAA	NBM	179.7°	179.9°
CBK	CBI	NBM	CAV	179.2°	180.0°
CBI	CBK	CAG	H5	147.7°	172.2°
CBI	CBK	CAG	C5	32.3°	7.7°
SAE	CBJ	NBM	CBI	179.2°	179.7°
SAE	CBJ	NBM	CAV	1.9°	0.0°
CBJ	NBM	CBI	OAA	179.7°	179.7°
CBJ	NBM	CBI	CAV	178.7°	179.7°
CBJ	NBM	CAV	CAX	149.0°	90.3°
CBJ	NBM	CAV	H3	90.7°	149.7°
CBJ	NBM	CAV	H4	28.7°	29.7°
OAA	CBI	NBM	CAV	1.0°	0.1°
CBI	NBM	CAV	CAX	32.4°	89.9°
CBI	NBM	CAV	H3	87.9°	30.0°
CBI	NBM	CAV	H4	152.7°	150.0°
NBM	CAV	CAX	H3	120.3°	119.9°
NBM	CAV	CAX	H4	120.3°	120.1°
NBM	CAV	CAX	SBN	179.5°	180.0°
NBM	CAV	CAX	H1	59.0°	60.1°
NBM	CAV	CAX	H2	60.1°	59.9°
NBM	CAV	H3	H4	119.1°	120.0°
CAV	CAX	SBN	H1	120.4°	119.9°
CAV	CAX	SBN	H2	120.5°	120.1°
CAV	CAX	SBN	OAD	64.9°	68.3°
CAV	CAX	SBN	OAC	55.5°	68.4°
CAV	CAX	SBN	OAB	176.2°	179.9°
CAV	CAX	H1	H2	118.7°	120.1°
CAX	CAV	H3	H4	119.1°	120.0°
CAX	SBN	OAD	OAC	103.3°	131.5°
CAX	SBN	OAD	OAB	100.9°	111.8°
CAX	SBN	OAC	OAB	101.0°	111.7°
SBN	CAX	H1	H2	118.6°	120.0°
SBN	CAX	CAV	H3	60.2°	60.1°
SBN	CAX	CAV	H4	59.2°	59.9°
CAX	SBN	OAB	H8	102.2°	179.9°
OAD	SBN	OAC	OAB	155.4°	116.7°
OAD	SBN	CAX	H1	174.7°	51.6°
OAD	SBN	CAX	H2	55.6°	171.6°
OAD	SBN	OAB	H8	0.0°	64.0°
OAC	SBN	CAX	H1	64.9°	171.7°
OAC	SBN	CAX	H2	176.0°	51.7°
OAC	SBN	OAB	H8	155.7°	63.9°
OAB	SBN	CAX	H1	55.7°	60.0°
OAB	SBN	CAX	H2	63.4°	60.0°
H1	CAX	CAV	H3	179.3°	180.0°
H1	CAX	CAV	H4	61.3°	60.0°
H2	CAX	CAV	H3	60.2°	60.0°
H2	CAX	CAV	H4	179.6°	180.0°
H5	CAG	C5	C1	90.0°	34.3°
H5	CAG	C5	C4	90.0°	145.4°
CAG	C5	C1	C4	90.0°	179.7°
CAG	C5	C1	N2	90.0°	180.0°
CAG	C5	C4	N1	90.0°	179.8°
CAG	C5	C1	C10	90.0°	0.1°
CAG	C5	C4	H6	90.0°	0.3°
C5	C1	N2	C10	90.0°	179.9°
C5	C1	N2	N1	90.0°	0.0°
C1	C5	C4	N1	90.0°	0.5°
C5	C1	C10	C11	90.0°	145.0°
C5	C1	C10	C15	90.0°	35.2°
C1	C5	C4	H6	90.0°	180.0°
C1	N2	N1	C4	90.0°	0.3°
N2	C1	C5	C4	90.0°	0.3°
C1	N2	N1	C2	90.0°	180.0°
N2	C1	C10	C11	90.0°	35.0°
N2	C1	C10	C15	90.0°	144.7°
N2	N1	C4	C2	90.0°	179.7°
N2	N1	C4	C5	90.0°	0.5°
N2	N1	C2	C3	90.0°	0.0°
N2	N1	C2	C9	90.0°	179.7°
N1	N2	C1	C10	90.0°	179.9°
N2	N1	C4	H6	90.0°	180.0°
N1	C4	C5	H6	90.0°	179.5°
C4	N1	C2	C3	90.0°	179.6°
C4	N1	C2	C9	90.0°	0.1°
C5	C4	N1	C2	90.0°	179.8°
C4	C5	C1	C10	90.0°	179.8°
N1	C2	C3	C9	90.0°	179.7°
N1	C2	C3	C6	90.0°	180.0°
N1	C2	C9	C8	90.0°	179.7°
C2	N1	C4	H6	90.0°	0.3°
N1	C2	C3	H7	90.0°	0.0°
N1	C2	C9	H12	90.0°	0.3°
C2	C3	C6	H7	90.0°	179.9°
C2	C3	C6	C7	90.0°	0.0°
C3	C2	C9	C8	90.0°	0.6°
C2	C3	C6	H9	90.0°	180.0°
C3	C2	C9	H12	90.0°	180.0°
C3	C6	C7	H9	90.0°	179.9°
C3	C6	C7	C8	90.0°	0.1°
C6	C3	C2	C9	90.0°	0.3°
C3	C6	C7	H10	90.0°	180.0°
C6	C7	C8	H10	90.0°	179.9°
C6	C7	C8	C9	90.0°	0.4°
C7	C6	C3	H7	90.0°	180.0°
C6	C7	C8	H11	90.0°	179.9°
C7	C8	C9	H11	90.0°	179.7°
C7	C8	C9	C2	90.0°	0.6°
C8	C7	C6	H9	90.0°	180.0°
C7	C8	C9	H12	90.0°	180.0°
C8	C9	C2	H12	90.0°	179.4°
C9	C8	C7	H10	90.0°	179.7°
C9	C2	C3	H7	90.0°	179.8°
C2	C9	C8	H11	90.0°	179.7°
C1	C10	C11	C15	90.0°	179.7°
C1	C10	C11	C12	90.0°	180.0°
C1	C10	C15	C14	90.0°	179.8°
C1	C10	C11	H13	90.0°	0.1°
C1	C10	C15	H16	90.0°	0.2°
C10	C11	C12	H13	90.0°	180.0°
C10	C11	C12	C13	90.0°	0.0°
C11	C10	C15	C14	90.0°	0.5°
C10	C11	C12	H14	90.0°	179.9°
C11	C10	C15	H16	90.0°	179.9°
C11	C12	C13	H14	90.0°	180.0°
C11	C12	C13	C14	90.0°	0.0°
C12	C11	C10	C15	90.0°	0.3°
C11	C12	C13	O1	90.0°	180.0°
C12	C13	C14	O1	90.0°	180.0°
C12	C13	C14	C15	90.0°	0.2°
C12	C13	O1	C17	90.0°	89.3°
C13	C12	C11	H13	90.0°	180.0°
C12	C13	C14	H15	90.0°	180.0°
C13	C14	C15	H15	90.0°	179.7°
C13	C14	C15	C10	90.0°	0.5°
C14	C13	O1	C17	90.0°	90.7°
C14	C13	C12	H14	90.0°	180.0°
C13	C14	C15	H16	90.0°	179.9°
C14	C15	C10	H16	90.0°	179.6°
C15	C14	C13	O1	90.0°	179.8°
C15	C10	C11	H13	90.0°	179.8°
C10	C15	C14	H15	90.0°	179.8°
C13	O1	C17	C18	90.0°	178.7°
C13	O1	C17	C22	90.0°	1.0°
O1	C13	C12	H14	90.0°	0.0°
O1	C13	C14	H15	90.0°	0.0°
O1	C17	C18	C22	90.0°	179.7°
O1	C17	C18	C19	90.0°	180.0°
O1	C17	C22	C21	90.0°	179.7°
O1	C17	C18	F1	90.0°	0.1°
O1	C17	C22	H20	90.0°	0.3°
C17	C18	C19	F1	90.0°	179.9°
C17	C18	C19	C20	90.0°	0.0°
C18	C17	C22	C21	90.0°	0.6°
C17	C18	C19	H17	90.0°	180.0°
C18	C17	C22	H20	90.0°	180.0°
C18	C19	C20	H17	90.0°	180.0°
C18	C19	C20	C21	90.0°	0.0°
C19	C18	C17	C22	90.0°	0.3°
C18	C19	C20	H18	90.0°	180.0°
C19	C20	C21	H18	90.0°	180.0°
C19	C20	C21	C22	90.0°	0.3°
C20	C19	C18	F1	90.0°	180.0°
C19	C20	C21	H19	90.0°	180.0°
C20	C21	C22	H19	90.0°	179.7°
C20	C21	C22	C17	90.0°	0.6°
C21	C20	C19	H17	90.0°	180.0°
C20	C21	C22	H20	90.0°	180.0°
C21	C22	C17	H20	90.0°	179.4°
C22	C21	C20	H18	90.0°	179.7°
C22	C17	C18	F1	90.0°	179.8°
C17	C22	C21	H19	90.0°	179.7°
F1	C18	C19	H17	90.0°	0.1°
H7	C3	C6	H9	90.0°	0.1°
H9	C6	C7	H10	90.0°	0.1°
H10	C7	C8	H11	90.0°	0.0°
H11	C8	C9	H12	90.0°	0.3°
H13	C11	C12	H14	90.0°	0.0°
H15	C14	C15	H16	90.0°	0.2°
H17	C19	C20	H18	90.0°	0.0°
H18	C20	C21	H19	90.0°	0.0°
H19	C21	C22	H20	90.0°	0.3°

Definition date:	2008-11-17
Last modified:	2020-02-13
Release status:	REL
Processing site:	RCSB
Derived from:	3F81