SP6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C3	sing	1.38Å	1.34Å	Aromatic
N1	C5	sing	1.39Å	1.35Å	Aromatic
N1	C6	sing	1.38Å	1.37Å	Aromatic
C4	N6	sing	1.46Å	1.47Å
C4	C21	sing	1.50Å	1.52Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	N6	sing	1.42Å	1.41Å	Aromatic
C5	O2	doub	1.23Å	1.26Å
C6	C8	doub	1.33Å	1.35Å	Aromatic
C6	H61	sing	1.08Å	1.10Å
C7	C8	sing	1.45Å	1.35Å
C7	O4	sing	1.36Å	1.45Å
C7	O3	doub	1.23Å	1.23Å
C8	S1	sing	1.72Å	1.69Å	Aromatic
C10	C13	sing	1.40Å	1.39Å	Aromatic
C10	C19	doub	1.39Å	1.39Å	Aromatic
C10	H10	sing	1.09Å	1.08Å
C13	C15	doub	1.39Å	1.40Å	Aromatic
C13	H13	sing	1.09Å	1.08Å
C15	C21	sing	1.39Å	1.40Å	Aromatic
C15	H15	sing	1.09Å	1.08Å
C17	C21	doub	1.39Å	1.40Å	Aromatic
C17	C19	sing	1.39Å	1.39Å	Aromatic
C17	H17	sing	1.09Å	1.08Å
C20	C11	sing	1.50Å	1.52Å
C20	C14	doub	1.39Å	1.40Å	Aromatic
C20	C16	sing	1.39Å	1.40Å	Aromatic
O4	C11	sing	1.43Å	1.43Å
C11	H111	sing	1.10Å	1.10Å
C11	H112	sing	1.10Å	1.10Å
C16	C18	doub	1.40Å	1.40Å	Aromatic
C16	H16	sing	1.09Å	1.08Å
C18	C9	sing	1.39Å	1.40Å	Aromatic
C18	H18	sing	1.09Å	1.08Å
C14	C12	sing	1.39Å	1.40Å	Aromatic
C14	H14	sing	1.09Å	1.08Å
C12	C9	doub	1.39Å	1.40Å	Aromatic
C12	H12	sing	1.09Å	1.08Å
C9	H9	sing	1.09Å	1.08Å
C3	C2	doub	1.33Å	1.40Å	Aromatic
C3	S1	sing	1.74Å	1.71Å	Aromatic
C2	C1	sing	1.48Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	O1	doub	1.23Å	1.25Å
C1	N6	sing	1.41Å	1.42Å	Aromatic
C19	H19	sing	1.09Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N1	C5	123.0°	124.3°
C3	N1	C6	112.5°	110.1°
N1	C3	C2	121.2°	122.4°
N1	C3	S1	113.4°	113.6°
C5	N1	C6	124.5°	125.6°
N1	C5	N6	118.7°	113.4°
N1	C5	O2	121.3°	122.9°
N1	C6	C8	111.4°	114.6°
N1	C6	H61	108.8°	119.6°
N6	C4	C21	107.6°	111.9°
N6	C4	H41	110.1°	107.9°
N6	C4	H42	110.5°	107.8°
C4	N6	C5	119.7°	118.3°
C4	N6	C1	120.7°	116.4°
C21	C4	H41	110.1°	110.6°
C21	C4	H42	110.5°	111.0°
C4	C21	C15	119.9°	119.7°
C4	C21	C17	121.3°	119.6°
H41	C4	H42	108.0°	107.3°
N6	C5	O2	120.0°	123.6°
C5	N6	C1	119.6°	125.2°
C8	C6	H61	108.8°	125.8°
C6	C8	C7	121.2°	124.9°
C6	C8	S1	114.3°	113.8°
C8	C7	O4	120.6°	109.2°
C8	C7	O3	122.4°	124.1°
C7	C8	S1	124.4°	121.3°
O4	C7	O3	116.9°	126.7°
C7	O4	C11	121.3°	115.9°
C8	S1	C3	88.4°	87.9°
C13	C10	C19	119.8°	120.0°
C13	C10	H10	120.1°	119.9°
C10	C13	C15	120.5°	119.9°
C10	C13	H13	119.7°	120.0°
C19	C10	H10	120.1°	120.1°
C10	C19	C17	119.6°	120.1°
C10	C19	H19	120.2°	119.9°
C15	C13	H13	119.7°	120.1°
C13	C15	C21	120.2°	119.7°
C13	C15	H15	119.9°	119.5°
C21	C15	H15	119.9°	120.8°
C15	C21	C17	118.8°	120.7°
C21	C17	C19	121.2°	119.6°
C21	C17	H17	119.4°	120.9°
C19	C17	H17	119.4°	119.5°
C17	C19	H19	120.2°	120.0°
C11	C20	C14	121.8°	119.7°
C11	C20	C16	119.3°	119.7°
C20	C11	O4	112.6°	109.1°
C20	C11	H111	108.4°	111.0°
C20	C11	H112	107.7°	110.7°
C14	C20	C16	119.0°	120.6°
C20	C14	C12	120.1°	119.7°
C20	C14	H14	120.0°	120.8°
C20	C16	C18	121.3°	119.7°
C20	C16	H16	119.3°	120.9°
O4	C11	H111	108.4°	109.0°
O4	C11	H112	107.7°	109.1°
H111	C11	H112	112.0°	107.8°
C18	C16	H16	119.3°	119.5°
C16	C18	C9	119.2°	120.0°
C16	C18	H18	120.4°	120.0°
C9	C18	H18	120.4°	120.0°
C18	C9	C12	119.8°	120.0°
C18	C9	H9	120.1°	120.0°
C12	C14	H14	119.9°	119.5°
C14	C12	C9	120.6°	120.0°
C14	C12	H12	119.7°	120.0°
C9	C12	H12	119.7°	120.0°
C12	C9	H9	120.1°	120.0°
C2	C3	S1	125.5°	124.0°
C3	C2	C1	118.3°	118.9°
C3	C2	H2	120.9°	123.2°
C1	C2	H2	120.9°	117.9°
C2	C1	O1	121.0°	119.1°
C2	C1	N6	119.2°	115.7°
O1	C1	N6	119.8°	125.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	N1	C5	C6	179.4°	179.9°
C3	N1	C5	N6	0.1°	0.2°
C3	N1	C5	O2	179.7°	179.9°
C3	N1	C6	C8	0.5°	0.0°
C3	N1	C6	H61	120.5°	179.9°
N1	C3	S1	C8	0.2°	0.1°
N1	C3	C2	S1	180.0°	179.9°
N1	C3	C2	C1	0.6°	0.0°
N1	C3	C2	H2	179.4°	179.9°
N1	C5	N6	C4	179.0°	179.9°
N1	C5	N6	O2	179.8°	180.0°
C5	N1	C6	C8	180.0°	179.9°
C5	N1	C6	H61	60.0°	0.0°
C5	N1	C3	C2	0.4°	0.0°
C5	N1	C3	S1	179.6°	180.0°
N1	C5	N6	C1	0.0°	0.5°
C6	N1	C5	N6	179.5°	179.9°
C6	N1	C5	O2	0.3°	0.1°
N1	C6	C8	H61	120.0°	180.0°
N1	C6	C8	C7	178.4°	180.0°
N1	C6	C8	S1	0.7°	0.0°
C6	N1	C3	C2	179.9°	179.9°
C6	N1	C3	S1	0.1°	0.1°
N6	C4	C21	H41	120.0°	120.4°
N6	C4	C21	H42	120.8°	120.5°
N6	C4	H41	H42	120.8°	116.0°
C4	N6	C5	C1	179.0°	179.6°
C4	N6	C5	O2	0.8°	0.1°
N6	C4	C21	C15	148.3°	90.0°
N6	C4	C21	C17	31.5°	90.0°
C4	N6	C1	C2	179.2°	179.8°
C4	N6	C1	O1	1.2°	0.2°
C21	C4	H41	H42	120.7°	121.2°
C21	C4	N6	C5	88.0°	90.4°
C4	C21	C15	C13	179.9°	180.0°
C4	C21	C15	C17	179.8°	180.0°
C4	C21	C15	H15	0.1°	0.0°
C4	C21	C17	C19	179.9°	180.0°
C4	C21	C17	H17	0.1°	0.0°
C21	C4	N6	C1	91.0°	90.0°
H41	C4	N6	C5	32.0°	147.7°
H41	C4	C21	C15	91.7°	149.6°
H41	C4	C21	C17	88.5°	30.4°
H41	C4	N6	C1	149.0°	31.9°
H42	C4	N6	C5	151.3°	32.0°
H42	C4	C21	C15	27.6°	30.5°
H42	C4	C21	C17	152.3°	149.5°
H42	C4	N6	C1	29.7°	147.6°
C5	N6	C1	C2	0.2°	0.6°
C5	N6	C1	O1	179.8°	179.4°
O2	C5	N6	C1	179.8°	179.5°
C6	C8	C7	S1	177.5°	179.9°
C6	C8	C7	O4	166.1°	0.1°
C6	C8	C7	O3	9.4°	180.0°
C6	C8	S1	C3	0.5°	0.1°
H61	C6	C8	C7	61.6°	0.1°
H61	C6	C8	S1	120.7°	180.0°
C8	C7	O4	O3	175.8°	180.0°
C8	C7	O4	C11	173.5°	180.0°
C7	C8	S1	C3	178.2°	180.0°
O4	C7	C8	S1	11.4°	180.0°
C7	O4	C11	C20	81.9°	180.0°
C7	O4	C11	H111	158.1°	58.6°
C7	O4	C11	H112	36.7°	58.9°
O3	C7	C8	S1	173.1°	0.0°
O3	C7	O4	C11	2.3°	0.0°
C8	S1	C3	C2	179.8°	179.9°
C13	C10	C19	H10	180.0°	180.0°
C10	C13	C15	H13	180.0°	179.9°
C10	C13	C15	C21	0.0°	0.0°
C10	C13	C15	H15	180.0°	180.0°
C13	C10	C19	C17	0.2°	0.0°
C13	C10	C19	H19	179.8°	180.0°
C19	C10	C13	C15	0.1°	0.0°
C19	C10	C13	H13	179.9°	180.0°
C10	C19	C17	C21	0.1°	0.0°
C10	C19	C17	H19	180.0°	180.0°
C10	C19	C17	H17	179.9°	180.0°
H10	C10	C13	C15	179.9°	180.0°
H10	C10	C13	H13	0.1°	0.1°
H10	C10	C19	C17	179.8°	180.0°
H10	C10	C19	H19	0.1°	0.0°
C13	C15	C21	H15	180.0°	180.0°
C13	C15	C21	C17	0.1°	0.0°
H13	C13	C15	C21	180.0°	180.0°
H13	C13	C15	H15	0.0°	0.1°
C15	C21	C17	C19	0.1°	0.0°
C15	C21	C17	H17	179.9°	179.9°
H15	C15	C21	C17	179.9°	180.0°
C21	C17	C19	H17	180.0°	179.9°
C21	C17	C19	H19	179.9°	180.0°
H17	C17	C19	H19	0.1°	0.0°
C11	C20	C14	C16	179.5°	180.0°
C20	C11	O4	H111	120.0°	121.4°
C20	C11	O4	H112	118.6°	121.1°
C20	C11	H111	H112	118.7°	121.5°
C11	C20	C16	C18	180.0°	180.0°
C11	C20	C16	H16	0.0°	0.1°
C11	C20	C14	C12	180.0°	180.0°
C11	C20	C14	H14	0.1°	0.0°
C14	C20	C11	O4	0.4°	90.0°
C14	C20	C11	H111	120.4°	149.8°
C14	C20	C11	H112	118.2°	30.1°
C14	C20	C16	C18	0.5°	0.0°
C14	C20	C16	H16	179.5°	179.9°
C20	C14	C12	H14	180.0°	179.9°
C20	C14	C12	C9	0.4°	0.0°
C20	C14	C12	H12	179.6°	180.0°
C16	C20	C11	O4	179.9°	90.0°
C16	C20	C11	H111	60.1°	30.2°
C16	C20	C11	H112	61.3°	149.9°
C20	C16	C18	H16	180.0°	179.9°
C20	C16	C18	C9	0.2°	0.0°
C20	C16	C18	H18	179.8°	179.9°
C16	C20	C14	C12	0.6°	0.0°
C16	C20	C14	H14	179.4°	180.0°
O4	C11	H111	H112	118.7°	118.3°
C16	C18	C9	H18	180.0°	180.0°
C16	C18	C9	C12	0.0°	0.0°
C16	C18	C9	H9	180.0°	180.0°
H16	C16	C18	C9	179.8°	180.0°
H16	C16	C18	H18	0.2°	0.0°
C18	C9	C12	C14	0.1°	0.0°
C18	C9	C12	H9	180.0°	179.9°
C18	C9	C12	H12	179.9°	180.0°
H18	C18	C9	C12	180.0°	180.0°
H18	C18	C9	H9	0.0°	0.0°
C14	C12	C9	H12	180.0°	180.0°
C14	C12	C9	H9	179.9°	179.9°
H14	C14	C12	C9	179.6°	180.0°
H14	C14	C12	H12	0.4°	0.1°
H12	C12	C9	H9	0.1°	0.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	O1	179.9°	179.7°
C3	C2	C1	N6	0.5°	0.3°
S1	C3	C2	C1	179.4°	179.9°
S1	C3	C2	H2	0.6°	0.0°
C2	C1	O1	N6	179.6°	180.0°
H2	C2	C1	O1	0.1°	0.2°
H2	C2	C1	N6	179.5°	179.8°

Definition date:	2007-02-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB