CRR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C20	doub	1.41Å	1.39Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.47Å	1.39Å	Aromatic
C4	C3	doub	1.37Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C3	C2	sing	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	C20	sing	1.39Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C20	N3	sing	1.38Å	1.33Å	Aromatic
N3	C19	sing	1.36Å	1.33Å	Aromatic
N3	HN3	sing	0.97Å	1.00Å
C19	C6	doub	1.36Å	1.33Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C6	C7	sing	1.48Å	1.39Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C10	sing	1.42Å	1.39Å	Aromatic
C8	C36	sing	1.47Å	1.53Å
C8	N1	sing	1.37Å	1.33Å	Aromatic
C36	O39	doub	1.22Å	1.25Å
C36	O40	sing	1.35Å	1.25Å
O40	HO40	sing	0.97Å	0.95Å
N1	C9	sing	1.37Å	1.33Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	C35	sing	1.46Å	1.53Å
C35	O37	doub	1.22Å	1.25Å
C35	O38	sing	1.35Å	1.25Å
O38	HO38	sing	0.97Å	0.95Å
C10	C11	sing	1.48Å	1.39Å	Aromatic
C11	C12	sing	1.47Å	1.39Å	Aromatic
C11	C18	doub	1.36Å	1.33Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C12	C17	sing	1.41Å	1.39Å	Aromatic
C13	C14	sing	1.37Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	doub	1.39Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	sing	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	doub	1.39Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	N2	sing	1.38Å	1.33Å	Aromatic
N2	C18	sing	1.36Å	1.33Å	Aromatic
N2	HN2	sing	0.97Å	1.00Å
C18	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C5	C4	120.2°	120.0°
C20	C5	C6	105.6°	106.0°
C5	C20	C1	120.1°	119.3°
C5	C20	N3	107.6°	107.4°
C4	C5	C6	134.2°	134.0°
C5	C4	C3	119.6°	119.8°
C5	C4	H4	120.2°	120.1°
C5	C6	C19	108.1°	106.6°
C5	C6	C7	124.3°	126.7°
C3	C4	H4	120.2°	120.1°
C4	C3	C2	120.2°	120.3°
C4	C3	H3	119.9°	119.9°
C2	C3	H3	119.9°	119.8°
C3	C2	C1	120.0°	120.6°
C3	C2	H2	120.0°	119.6°
C1	C2	H2	120.0°	119.7°
C2	C1	C20	119.8°	119.9°
C2	C1	H1	120.1°	120.0°
C20	C1	H1	120.1°	120.1°
C1	C20	N3	132.3°	133.3°
C20	N3	C19	109.6°	110.2°
C20	N3	HN3	125.2°	124.9°
C19	N3	HN3	125.2°	124.9°
N3	C19	C6	109.1°	109.7°
N3	C19	H19	125.4°	125.1°
C6	C19	H19	125.5°	125.1°
C19	C6	C7	127.6°	126.7°
C6	C7	C8	128.4°	126.5°
C6	C7	C10	125.0°	126.4°
C8	C7	C10	106.1°	107.2°
C7	C8	C36	126.4°	125.8°
C7	C8	N1	109.8°	108.3°
C7	C10	C9	106.2°	107.1°
C7	C10	C11	125.4°	126.5°
C36	C8	N1	123.7°	125.8°
C8	C36	O39	118.9°	120.0°
C8	C36	O40	116.9°	120.0°
C8	N1	C9	108.4°	109.1°
C8	N1	HN1	125.8°	125.5°
O39	C36	O40	124.2°	120.0°
C36	O40	HO40	109.5°	114.0°
C9	N1	HN1	125.8°	125.4°
N1	C9	C10	109.5°	108.3°
N1	C9	C35	124.0°	125.9°
C10	C9	C35	126.4°	125.8°
C9	C10	C11	128.4°	126.4°
C9	C35	O37	118.5°	120.1°
C9	C35	O38	117.3°	120.0°
O37	C35	O38	124.2°	120.0°
C35	O38	HO38	109.5°	114.0°
C10	C11	C12	122.7°	126.7°
C10	C11	C18	129.3°	126.7°
C12	C11	C18	107.9°	106.6°
C11	C12	C13	133.6°	134.0°
C11	C12	C17	105.8°	106.0°
C11	C18	N2	109.0°	109.7°
C11	C18	H18	125.5°	125.1°
C13	C12	C17	120.6°	120.0°
C12	C13	C14	119.6°	119.7°
C12	C13	H13	120.2°	120.1°
C12	C17	C16	119.8°	119.4°
C12	C17	N2	107.5°	107.4°
C14	C13	H13	120.2°	120.1°
C13	C14	C15	119.9°	120.4°
C13	C14	H14	120.0°	119.8°
C15	C14	H14	120.0°	119.8°
C14	C15	C16	120.2°	120.7°
C14	C15	H15	119.9°	119.7°
C16	C15	H15	119.9°	119.7°
C15	C16	C17	119.8°	119.9°
C15	C16	H16	120.1°	120.1°
C17	C16	H16	120.1°	120.0°
C16	C17	N2	132.7°	133.3°
C17	N2	C18	109.8°	110.2°
C17	N2	HN2	125.1°	124.8°
C18	N2	HN2	125.1°	124.9°
N2	C18	H18	125.5°	125.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C5	C4	C6	179.4°	179.6°
C20	C5	C4	C3	0.0°	0.0°
C20	C5	C4	H4	180.0°	179.9°
C5	C20	C1	C2	0.0°	0.0°
C5	C20	C1	N3	179.6°	180.0°
C5	C20	C1	H1	180.0°	179.9°
C5	C20	N3	C19	0.0°	0.0°
C5	C20	N3	HN3	180.0°	180.0°
C20	C5	C6	C19	0.1°	0.5°
C20	C5	C6	C7	178.9°	180.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.0°	0.0°
C5	C4	C3	H3	180.0°	180.0°
C4	C5	C20	C1	0.0°	0.0°
C4	C5	C20	N3	179.6°	180.0°
C4	C5	C6	C19	179.5°	179.9°
C4	C5	C6	C7	0.5°	0.4°
C6	C5	C4	C3	179.4°	179.6°
C6	C5	C4	H4	0.6°	0.4°
C6	C5	C20	C1	179.6°	179.7°
C6	C5	C20	N3	0.1°	0.3°
C5	C6	C19	N3	0.0°	0.5°
C5	C6	C19	C7	179.0°	179.5°
C5	C6	C19	H19	180.0°	179.9°
C5	C6	C7	C8	59.5°	89.9°
C5	C6	C7	C10	130.0°	89.8°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.0°	0.0°
C4	C3	C2	H2	180.0°	180.0°
H4	C4	C3	C2	179.9°	179.9°
H4	C4	C3	H3	0.0°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C20	0.0°	0.0°
C3	C2	C1	H1	180.0°	179.9°
H3	C3	C2	C1	180.0°	180.0°
H3	C3	C2	H2	0.0°	0.1°
C2	C1	C20	H1	180.0°	179.9°
C2	C1	C20	N3	179.5°	180.0°
H2	C2	C1	C20	180.0°	180.0°
H2	C2	C1	H1	0.0°	0.0°
C1	C20	N3	C19	179.6°	180.0°
C1	C20	N3	HN3	0.4°	0.0°
H1	C1	C20	N3	0.5°	0.0°
C20	N3	C19	HN3	180.0°	180.0°
C20	N3	C19	C6	0.0°	0.3°
C20	N3	C19	H19	180.0°	179.9°
N3	C19	C6	H19	180.0°	179.6°
N3	C19	C6	C7	178.9°	180.0°
HN3	N3	C19	C6	180.0°	179.7°
HN3	N3	C19	H19	0.0°	0.0°
C19	C6	C7	C8	121.7°	89.5°
C19	C6	C7	C10	48.8°	90.8°
H19	C19	C6	C7	1.1°	0.4°
C6	C7	C8	C10	171.9°	179.7°
C6	C7	C8	C36	3.8°	0.0°
C6	C7	C8	N1	172.6°	180.0°
C6	C7	C10	C9	173.1°	179.9°
C6	C7	C10	C11	7.3°	0.0°
C7	C8	C36	N1	175.9°	180.0°
C7	C8	C36	O39	10.4°	0.0°
C7	C8	C36	O40	169.4°	180.0°
C7	C8	N1	C9	0.3°	0.0°
C7	C8	N1	HN1	179.8°	179.9°
C8	C7	C10	C9	0.8°	0.4°
C8	C7	C10	C11	179.6°	179.7°
C10	C7	C8	C36	175.7°	179.8°
C10	C7	C8	N1	0.7°	0.3°
C7	C10	C9	N1	0.7°	0.4°
C7	C10	C9	C11	179.6°	179.9°
C7	C10	C9	C35	176.3°	179.9°
C7	C10	C11	C12	56.4°	90.0°
C7	C10	C11	C18	120.0°	89.7°
C8	C36	O39	O40	179.8°	180.0°
C8	C36	O40	HO40	179.8°	180.0°
C36	C8	N1	C9	176.2°	180.0°
C36	C8	N1	HN1	3.7°	0.1°
N1	C8	C36	O39	173.6°	180.0°
N1	C8	C36	O40	6.6°	0.0°
C8	N1	C9	HN1	180.0°	179.9°
C8	N1	C9	C10	0.2°	0.2°
C8	N1	C9	C35	176.9°	180.0°
O39	C36	O40	HO40	0.0°	0.0°
N1	C9	C10	C35	177.0°	179.8°
N1	C9	C35	O37	164.8°	180.0°
N1	C9	C35	O38	14.4°	0.0°
N1	C9	C10	C11	179.7°	179.7°
HN1	N1	C9	C10	179.7°	179.7°
HN1	N1	C9	C35	3.2°	0.1°
C10	C9	C35	O37	18.6°	0.3°
C10	C9	C35	O38	162.2°	179.7°
C9	C10	C11	C12	123.1°	90.2°
C9	C10	C11	C18	60.5°	90.1°
C9	C35	O37	O38	179.1°	179.9°
C9	C35	O38	HO38	179.1°	179.9°
C35	C9	C10	C11	3.3°	0.0°
O37	C35	O38	HO38	0.0°	0.1°
C10	C11	C12	C18	177.1°	179.7°
C10	C11	C12	C13	3.4°	0.0°
C10	C11	C12	C17	176.6°	180.0°
C10	C11	C18	N2	176.4°	179.9°
C10	C11	C18	H18	3.6°	0.1°
C11	C12	C13	C17	179.9°	180.0°
C11	C12	C13	C14	179.9°	180.0°
C11	C12	C13	H13	0.1°	0.0°
C11	C12	C17	C16	180.0°	180.0°
C11	C12	C17	N2	0.3°	0.0°
C12	C11	C18	N2	0.4°	0.3°
C12	C11	C18	H18	179.6°	179.7°
C18	C11	C12	C13	179.5°	179.8°
C18	C11	C12	C17	0.5°	0.2°
C11	C18	N2	C17	0.2°	0.4°
C11	C18	N2	H18	180.0°	180.0°
C11	C18	N2	HN2	179.8°	179.9°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.0°	0.1°
C12	C13	C14	H14	180.0°	180.0°
C13	C12	C17	C16	0.0°	0.0°
C13	C12	C17	N2	179.6°	180.0°
C17	C12	C13	C14	0.0°	0.0°
C17	C12	C13	H13	180.0°	180.0°
C12	C17	C16	C15	0.0°	0.0°
C12	C17	C16	N2	179.5°	180.0°
C12	C17	C16	H16	179.9°	180.0°
C12	C17	N2	C18	0.1°	0.2°
C12	C17	N2	HN2	179.9°	179.9°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.0°	0.1°
C13	C14	C15	H15	180.0°	180.0°
H13	C13	C14	C15	180.0°	180.0°
H13	C13	C14	H14	0.0°	0.1°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.0°	0.1°
C14	C15	C16	H16	179.9°	179.9°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	H15	0.0°	0.1°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	N2	179.5°	180.0°
H15	C15	C16	C17	180.0°	180.0°
H15	C15	C16	H16	0.0°	0.0°
C16	C17	N2	C18	179.6°	179.8°
C16	C17	N2	HN2	0.4°	0.1°
H16	C16	C17	N2	0.5°	0.0°
C17	N2	C18	HN2	180.0°	179.7°
C17	N2	C18	H18	179.8°	179.7°
HN2	N2	C18	H18	0.2°	0.0°

Definition date:	2007-06-07
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB