JCJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.48Å	1.47Å
C1	N3	doub	1.31Å	1.31Å
C1	C7	sing	1.47Å	1.48Å
C2	N4	sing	1.37Å	1.37Å	Aromatic
C2	C11	doub	1.38Å	1.37Å	Aromatic
N3	N5	sing	1.28Å	1.29Å
N4	N6	sing	1.40Å	1.39Å	Aromatic
N4	C9	sing	1.40Å	1.41Å
N5	C13	sing	1.40Å	1.41Å
N5	C10	sing	1.35Å	1.37Å
N6	C14	doub	1.31Å	1.31Å	Aromatic
C7	O15	doub	1.22Å	1.22Å
C7	C8	sing	1.42Å	1.43Å
C8	C10	doub	1.36Å	1.37Å
C9	C21	doub	1.39Å	1.39Å	Aromatic
C9	C12	sing	1.39Å	1.39Å	Aromatic
C11	C14	sing	1.39Å	1.39Å	Aromatic
C12	C17	doub	1.38Å	1.39Å	Aromatic
C13	C19	doub	1.39Å	1.41Å	Aromatic
C13	C18	sing	1.39Å	1.40Å	Aromatic
N16	C23	doub	1.32Å	1.33Å	Aromatic
N16	C22	sing	1.32Å	1.33Å	Aromatic
C17	C25	sing	1.38Å	1.38Å	Aromatic
C17	BR20	sing	1.89Å	1.92Å
C18	C22	doub	1.38Å	1.38Å	Aromatic
C19	C23	sing	1.38Å	1.38Å	Aromatic
C21	C24	sing	1.38Å	1.40Å	Aromatic
C24	C25	doub	1.38Å	1.39Å	Aromatic
C8	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C21	H3	sing	1.08Å	1.08Å
C22	H4	sing	1.08Å	1.08Å
C24	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C23	H11	sing	1.08Å	1.08Å
C25	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N3	117.4°	120.6°
C2	C1	C7	123.0°	120.6°
C1	C2	N4	126.6°	126.4°
C1	C2	C11	125.8°	126.5°
N3	C1	C7	119.6°	118.7°
C1	N3	N5	122.1°	122.1°
C1	C7	O15	121.8°	121.4°
C1	C7	C8	116.9°	117.2°
N4	C2	C11	107.5°	107.1°
C2	N4	N6	107.5°	107.7°
C2	N4	C9	129.4°	126.1°
C2	C11	C14	107.6°	107.7°
C2	C11	H6	126.2°	126.2°
N3	N5	C13	116.5°	118.3°
N3	N5	C10	123.1°	123.3°
N6	N4	C9	123.2°	126.1°
N4	N6	C14	108.9°	108.7°
N4	C9	C21	121.3°	120.1°
N4	C9	C12	119.5°	120.0°
C13	N5	C10	120.4°	118.4°
N5	C13	C19	121.3°	120.9°
N5	C13	C18	120.4°	120.8°
N5	C10	C8	120.8°	120.8°
N5	C10	H2	119.6°	119.6°
N6	C14	C11	108.5°	108.8°
N6	C14	H8	125.8°	125.6°
O15	C7	C8	121.3°	121.4°
C7	C8	C10	117.6°	117.8°
C7	C8	H1	121.2°	121.1°
C10	C8	H1	121.2°	121.1°
C8	C10	H2	119.6°	119.6°
C21	C9	C12	119.1°	119.8°
C9	C21	C24	119.1°	120.0°
C9	C21	H3	120.5°	120.0°
C9	C12	C17	121.8°	119.9°
C9	C12	H7	119.1°	120.1°
C14	C11	H6	126.2°	126.2°
C11	C14	H8	125.8°	125.6°
C12	C17	C25	119.3°	120.0°
C12	C17	BR20	118.4°	120.0°
C17	C12	H7	119.1°	120.0°
C19	C13	C18	118.3°	118.2°
C13	C19	C23	118.5°	119.1°
C13	C19	H10	120.7°	120.4°
C13	C18	C22	119.6°	119.1°
C13	C18	H9	120.2°	120.5°
C23	N16	C22	121.5°	121.9°
N16	C23	C19	121.3°	120.8°
N16	C23	H11	119.3°	119.6°
N16	C22	C18	120.8°	120.8°
N16	C22	H4	119.6°	119.6°
C25	C17	BR20	122.3°	120.0°
C17	C25	C24	119.4°	120.1°
C17	C25	H12	120.3°	119.9°
C18	C22	H4	119.6°	119.6°
C22	C18	H9	120.2°	120.5°
C23	C19	H10	120.7°	120.5°
C19	C23	H11	119.4°	119.5°
C21	C24	C25	121.3°	120.1°
C24	C21	H3	120.5°	120.0°
C21	C24	H5	119.4°	120.0°
C25	C24	H5	119.3°	119.9°
C24	C25	H12	120.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N3	C7	177.4°	180.0°
C1	C2	N4	C11	177.9°	179.7°
C2	C1	N3	N5	179.3°	179.9°
C1	C2	N4	N6	178.4°	179.9°
C1	C2	N4	C9	3.1°	0.0°
C2	C1	C7	O15	1.5°	0.0°
C2	C1	C7	C8	178.3°	180.0°
C1	C2	C11	C14	178.4°	179.9°
C1	C2	C11	H6	1.7°	0.0°
N3	C1	C2	N4	30.5°	39.5°
N3	C1	C2	C11	147.1°	140.1°
C1	N3	N5	C13	180.0°	180.0°
C1	N3	N5	C10	1.9°	0.1°
N3	C1	C7	O15	178.7°	179.9°
N3	C1	C7	C8	1.1°	0.0°
C7	C1	C2	N4	152.2°	140.5°
C7	C1	C2	C11	30.2°	39.8°
C7	C1	N3	N5	1.9°	0.1°
C1	C7	O15	C8	179.8°	180.0°
C1	C7	C8	C10	0.3°	0.0°
C1	C7	C8	H1	179.7°	179.9°
C2	N4	N6	C9	178.6°	180.0°
C2	N4	N6	C14	0.4°	0.0°
C2	N4	C9	C21	61.3°	138.9°
C2	N4	C9	C12	121.7°	42.1°
N4	C2	C11	C14	0.4°	0.4°
N4	C2	C11	H6	179.6°	179.7°
C11	C2	N4	N6	0.5°	0.2°
C11	C2	N4	C9	179.0°	179.7°
C2	C11	C14	N6	0.1°	0.4°
C2	C11	C14	H6	180.0°	179.9°
C2	C11	C14	H8	179.8°	179.9°
N3	N5	C13	C10	178.2°	179.9°
N3	N5	C10	C8	0.9°	0.1°
N3	N5	C13	C19	24.5°	7.0°
N3	N5	C13	C18	153.9°	173.2°
N3	N5	C10	H2	179.1°	180.0°
N6	N4	C9	C21	117.0°	41.1°
N6	N4	C9	C12	60.1°	138.0°
N4	N6	C14	C11	0.2°	0.2°
N4	N6	C14	H8	179.8°	180.0°
C9	N4	N6	C14	179.0°	180.0°
N4	C9	C21	C12	177.1°	179.1°
N4	C9	C12	C17	178.1°	179.7°
N4	C9	C21	C24	178.4°	179.9°
N4	C9	C21	H3	1.6°	0.6°
N4	C9	C12	H7	1.9°	0.4°
C13	N5	C10	C8	179.0°	180.0°
N5	C13	C19	C18	178.5°	179.7°
N5	C13	C18	C22	178.5°	179.8°
N5	C13	C19	C23	179.2°	179.7°
C13	N5	C10	H2	1.0°	0.1°
N5	C13	C18	H9	1.5°	0.3°
N5	C13	C19	H10	0.8°	0.3°
N5	C10	C8	C7	0.2°	0.0°
N5	C10	C8	H2	180.0°	179.9°
C10	N5	C13	C19	157.2°	172.8°
C10	N5	C13	C18	24.3°	6.9°
N5	C10	C8	H1	179.8°	179.9°
N6	C14	C11	H8	180.0°	179.8°
N6	C14	C11	H6	179.9°	179.7°
O15	C7	C8	C10	179.5°	180.0°
O15	C7	C8	H1	0.5°	0.1°
C7	C8	C10	H1	180.0°	179.9°
C7	C8	C10	H2	179.9°	179.9°
C21	C9	C12	C17	1.0°	0.6°
C9	C21	C24	H3	180.0°	179.4°
C9	C21	C24	C25	0.5°	0.6°
C9	C21	C24	H5	179.5°	180.0°
C21	C9	C12	H7	179.0°	179.5°
C9	C12	C17	H7	180.0°	179.8°
C9	C12	C17	C25	0.1°	0.1°
C9	C12	C17	BR20	179.4°	179.7°
C12	C9	C21	C24	1.3°	0.9°
C12	C9	C21	H3	178.7°	179.7°
C12	C17	C25	BR20	179.4°	179.8°
C12	C17	C25	C24	0.8°	0.2°
C12	C17	C25	H12	179.1°	179.8°
C13	C19	C23	N16	1.0°	0.0°
C19	C13	C18	C22	0.0°	0.0°
C13	C19	C23	H10	180.0°	180.0°
C19	C13	C18	H9	180.0°	180.0°
C13	C19	C23	H11	178.9°	180.0°
C13	C18	C22	N16	0.4°	0.0°
C13	C18	C22	H9	180.0°	180.0°
C18	C13	C19	C23	0.7°	0.0°
C13	C18	C22	H4	179.6°	180.0°
C18	C13	C19	H10	179.3°	180.0°
C23	N16	C22	C18	0.1°	0.0°
N16	C23	C19	H11	180.0°	180.0°
C23	N16	C22	H4	179.9°	180.0°
N16	C23	C19	H10	179.0°	180.0°
N16	C22	C18	H4	180.0°	180.0°
C22	N16	C23	C19	0.6°	0.0°
N16	C22	C18	H9	179.6°	180.0°
C22	N16	C23	H11	179.3°	180.0°
C17	C25	C24	C21	0.6°	0.0°
C17	C25	C24	H12	180.0°	180.0°
C17	C25	C24	H5	179.4°	179.5°
C25	C17	C12	H7	179.9°	180.0°
BR20	C17	C25	C24	178.6°	180.0°
BR20	C17	C12	H7	0.6°	0.2°
BR20	C17	C25	H12	1.5°	0.0°
C21	C24	C25	H5	180.0°	179.5°
C21	C24	C25	H12	179.4°	180.0°
C25	C24	C21	H3	179.5°	180.0°
H1	C8	C10	H2	0.2°	0.0°
H3	C21	C24	H5	0.5°	0.5°
H4	C22	C18	H9	0.4°	0.1°
H5	C24	C25	H12	0.6°	0.5°
H6	C11	C14	H8	0.1°	0.0°
H10	C19	C23	H11	1.1°	0.0°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SHB