XCE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C33	C32	doub	1.36Å	1.34Å	Aromatic
C33	N27	sing	1.36Å	1.38Å	Aromatic
C32	C31	sing	1.40Å	1.49Å	Aromatic
N27	C23	sing	1.37Å	1.38Å	Aromatic
N27	C26	sing	1.37Å	1.35Å	Aromatic
C23	C24	doub	1.35Å	1.37Å	Aromatic
C31	N30	doub	1.31Å	1.30Å	Aromatic
C26	N30	sing	1.34Å	1.41Å	Aromatic
C26	N25	doub	1.33Å	1.34Å	Aromatic
C24	N25	sing	1.34Å	1.37Å	Aromatic
C24	C28	sing	1.51Å	1.47Å
O16	C11	doub	1.21Å	1.22Å
C28	C29	sing	1.53Å	1.50Å
C28	N15	sing	1.46Å	1.45Å
C11	N15	sing	1.35Å	1.37Å
C11	C10	sing	1.51Å	1.52Å
C10	C12	sing	1.53Å	1.52Å
C10	N22	sing	1.47Å	1.45Å
C20	C21	doub	1.38Å	1.40Å	Aromatic
C20	C19	sing	1.38Å	1.40Å	Aromatic
C21	C14	sing	1.38Å	1.40Å	Aromatic
C12	C13	sing	1.53Å	1.52Å
O9	C8	doub	1.22Å	1.22Å
C19	C18	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.51Å	1.50Å
C14	C17	doub	1.38Å	1.40Å	Aromatic
N22	C8	sing	1.35Å	1.38Å
C8	C4	sing	1.47Å	1.43Å
C18	C17	sing	1.38Å	1.40Å	Aromatic
C4	N5	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
N5	C1	sing	1.36Å	1.36Å	Aromatic
C3	C2	sing	1.40Å	1.42Å	Aromatic
C1	CL6	sing	1.74Å	1.72Å
C1	C2	doub	1.36Å	1.37Å	Aromatic
C2	CL7	sing	1.74Å	1.71Å
C10	H36	sing	1.09Å	1.10Å
C12	H37	sing	1.09Å	1.10Å
C12	H38	sing	1.09Å	1.10Å
C13	H40	sing	1.09Å	1.10Å
C13	H39	sing	1.09Å	1.10Å
C17	H42	sing	1.08Å	1.08Å
C18	H43	sing	1.08Å	1.08Å
C19	H44	sing	1.08Å	1.08Å
C20	H45	sing	1.08Å	1.08Å
C21	H46	sing	1.08Å	1.08Å
C23	H48	sing	1.08Å	1.08Å
C28	H50	sing	1.09Å	1.10Å
C29	H51	sing	1.09Å	1.10Å
C29	H53	sing	1.09Å	1.10Å
C29	H52	sing	1.09Å	1.10Å
C3	H34	sing	1.08Å	1.08Å
C31	H54	sing	1.08Å	1.08Å
C32	H55	sing	1.08Å	1.08Å
C33	H56	sing	1.08Å	1.08Å
N15	H41	sing	0.97Å	1.00Å
N22	H47	sing	0.97Å	1.00Å
N5	H35	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C32	C33	N27	117.5°	119.1°
C33	C32	C31	118.2°	119.3°
C33	C32	H55	120.9°	120.3°
C32	C33	H56	121.2°	120.4°
C33	N27	C23	130.1°	132.7°
C33	N27	C26	121.9°	120.1°
N27	C33	H56	121.3°	120.5°
C32	C31	N30	125.1°	120.4°
C32	C31	H54	117.5°	119.8°
C31	C32	H55	120.9°	120.4°
C23	N27	C26	108.0°	107.2°
N27	C23	C24	108.9°	107.1°
N27	C23	H48	125.5°	126.4°
N27	C26	N30	124.4°	120.2°
N27	C26	N25	107.1°	107.8°
C23	C24	N25	104.8°	108.7°
C23	C24	C28	133.4°	125.7°
C24	C23	H48	125.5°	126.5°
C31	N30	C26	113.0°	120.9°
N30	C31	H54	117.4°	119.8°
N30	C26	N25	128.5°	131.9°
C26	N25	C24	111.0°	109.2°
N25	C24	C28	121.8°	125.6°
C24	C28	C29	110.3°	109.5°
C24	C28	N15	108.5°	109.5°
C24	C28	H50	108.8°	109.5°
O16	C11	N15	121.8°	120.0°
O16	C11	C10	120.0°	120.0°
C29	C28	N15	111.5°	109.5°
C29	C28	H50	108.5°	109.4°
C28	C29	H51	109.5°	109.5°
C28	C29	H53	109.4°	109.5°
C28	C29	H52	109.4°	109.4°
C28	N15	C11	117.7°	120.0°
N15	C28	H50	109.1°	109.4°
C28	N15	H41	121.2°	120.0°
N15	C11	C10	118.1°	120.0°
C11	N15	H41	121.2°	120.0°
C11	C10	C12	105.0°	109.5°
C11	C10	N22	110.2°	109.5°
C11	C10	H36	108.8°	109.5°
C12	C10	N22	114.2°	109.5°
C10	C12	C13	111.9°	109.5°
C12	C10	H36	108.8°	109.4°
C10	C12	H37	108.9°	109.4°
C10	C12	H38	108.9°	109.5°
C10	N22	C8	118.2°	120.0°
N22	C10	H36	109.7°	109.4°
C10	N22	H47	120.9°	120.1°
C21	C20	C19	120.2°	120.0°
C20	C21	C14	120.9°	120.0°
C21	C20	H45	119.9°	120.0°
C20	C21	H46	119.5°	120.0°
C20	C19	C18	119.2°	120.0°
C20	C19	H44	120.4°	119.9°
C19	C20	H45	119.9°	120.0°
C21	C14	C13	120.5°	120.0°
C21	C14	C17	118.4°	120.0°
C14	C21	H46	119.5°	120.0°
C12	C13	C14	112.3°	109.5°
C13	C12	H37	108.8°	109.5°
C13	C12	H38	108.9°	109.5°
C12	C13	H40	108.8°	109.5°
C12	C13	H39	108.7°	109.5°
O9	C8	N22	122.9°	120.0°
O9	C8	C4	120.3°	120.0°
C19	C18	C17	120.3°	120.0°
C19	C18	H43	119.8°	120.0°
C18	C19	H44	120.4°	120.0°
C13	C14	C17	121.0°	120.0°
C14	C13	H40	108.8°	109.5°
C14	C13	H39	108.8°	109.4°
C14	C17	C18	120.9°	119.9°
C14	C17	H42	119.5°	120.0°
N22	C8	C4	116.7°	120.0°
C8	N22	H47	120.9°	120.0°
C8	C4	N5	120.4°	126.2°
C8	C4	C3	131.4°	126.2°
C18	C17	H42	119.5°	120.1°
C17	C18	H43	119.9°	120.0°
N5	C4	C3	108.2°	107.6°
C4	N5	C1	108.1°	108.6°
C4	N5	H35	126.0°	125.7°
C4	C3	C2	107.5°	107.1°
C4	C3	H34	126.3°	126.5°
N5	C1	CL6	118.9°	125.6°
N5	C1	C2	110.1°	108.9°
C1	N5	H35	125.9°	125.7°
C3	C2	C1	106.1°	107.8°
C3	C2	CL7	127.2°	126.1°
C2	C3	H34	126.2°	126.4°
CL6	C1	C2	131.0°	125.5°
C1	C2	CL7	126.7°	126.1°
H37	C12	H38	109.5°	109.5°
H40	C13	H39	109.5°	109.5°
H51	C29	H53	109.5°	109.5°
H51	C29	H52	109.5°	109.4°
H53	C29	H52	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C32	C33	N27	H56	180.0°	180.0°
C33	C32	C31	H55	180.0°	179.0°
C32	C33	N27	C23	179.8°	180.0°
C32	C33	N27	C26	0.3°	0.4°
C33	C32	C31	N30	0.2°	0.9°
C33	C32	C31	H54	179.8°	179.7°
N27	C33	C32	C31	0.0°	0.8°
C33	N27	C23	C26	179.5°	179.6°
C33	N27	C23	C24	179.7°	180.0°
C33	N27	C26	N30	0.4°	0.1°
C33	N27	C26	N25	179.8°	179.9°
C33	N27	C23	H48	0.3°	0.3°
N27	C33	C32	H55	180.0°	179.8°
C32	C31	N30	H54	180.0°	179.3°
C32	C31	N30	C26	0.2°	0.6°
C31	C32	C33	H56	180.0°	179.2°
N27	C23	C24	H48	180.0°	179.7°
C23	N27	C26	N30	180.0°	179.8°
C23	N27	C26	N25	0.2°	0.4°
N27	C23	C24	N25	0.1°	0.3°
N27	C23	C24	C28	179.4°	179.7°
C23	N27	C33	H56	0.2°	0.0°
C26	N27	C23	C24	0.2°	0.4°
N27	C26	N30	C31	0.1°	0.2°
N27	C26	N30	N25	179.9°	179.7°
N27	C26	N25	C24	0.1°	0.2°
C26	N27	C23	H48	179.8°	179.9°
C26	N27	C33	H56	179.7°	179.5°
C23	C24	N25	C26	0.0°	0.0°
C23	C24	N25	C28	179.4°	180.0°
C23	C24	C28	C29	119.0°	84.9°
C23	C24	C28	N15	118.6°	155.0°
C23	C24	C28	H50	0.1°	35.0°
C31	N30	C26	N25	180.0°	180.0°
N30	C31	C32	H55	179.8°	180.0°
N30	C26	N25	C24	180.0°	180.0°
C26	N30	C31	H54	179.8°	180.0°
C26	N25	C24	C28	179.4°	180.0°
N25	C24	C28	C29	61.8°	95.1°
N25	C24	C28	N15	60.6°	25.0°
N25	C24	C23	H48	179.9°	179.9°
N25	C24	C28	H50	179.3°	145.0°
C24	C28	C29	N15	120.6°	120.1°
C24	C28	C29	H50	119.1°	120.0°
C24	C28	N15	H50	118.5°	120.0°
C24	C28	N15	C11	86.2°	155.0°
C28	C24	C23	H48	0.6°	0.0°
C24	C28	C29	H51	180.0°	59.9°
C24	C28	C29	H53	60.0°	180.0°
C24	C28	C29	H52	60.0°	60.0°
C24	C28	N15	H41	93.8°	25.1°
O16	C11	N15	C28	4.7°	0.0°
O16	C11	N15	C10	178.6°	180.0°
O16	C11	C10	C12	67.5°	100.0°
O16	C11	C10	N22	169.1°	20.0°
O16	C11	C10	H36	48.8°	140.0°
O16	C11	N15	H41	175.3°	179.9°
C29	C28	N15	H50	119.9°	120.0°
C29	C28	N15	C11	152.1°	85.0°
C28	C29	H51	H53	120.0°	120.1°
C28	C29	H51	H52	120.0°	120.0°
C28	C29	H53	H52	120.0°	120.0°
C29	C28	N15	H41	27.8°	95.0°
C28	N15	C11	H41	180.0°	179.9°
C28	N15	C11	C10	173.8°	180.0°
N15	C28	C29	H51	59.3°	180.0°
N15	C28	C29	H53	60.6°	59.9°
N15	C28	C29	H52	179.4°	60.0°
N15	C11	C10	C12	111.1°	80.0°
N15	C11	C10	N22	12.3°	160.0°
N15	C11	C10	H36	132.6°	40.0°
C11	N15	C28	H50	32.3°	35.0°
C11	C10	C12	N22	120.8°	120.1°
C11	C10	C12	H36	116.3°	120.0°
C11	C10	N22	H36	119.8°	120.0°
C11	C10	C12	C13	172.6°	175.0°
C11	C10	N22	C8	87.5°	60.0°
C11	C10	C12	H37	67.1°	65.0°
C11	C10	C12	H38	52.2°	54.9°
C10	C11	N15	H41	6.2°	0.1°
C11	C10	N22	H47	92.6°	119.9°
C12	C10	N22	H36	122.4°	119.9°
C10	C12	C13	H37	120.4°	120.0°
C10	C12	C13	H38	120.4°	120.0°
C10	C12	C13	C14	171.2°	180.0°
C12	C10	N22	C8	154.7°	60.1°
C10	C12	H37	H38	118.9°	120.0°
C10	C12	C13	H40	50.8°	60.0°
C10	C12	C13	H39	68.3°	60.0°
C12	C10	N22	H47	25.3°	120.0°
N22	C10	C12	C13	66.6°	64.9°
C10	N22	C8	O9	14.1°	0.0°
C10	N22	C8	H47	180.0°	179.9°
C10	N22	C8	C4	165.5°	180.0°
N22	C10	C12	H37	53.7°	55.1°
N22	C10	C12	H38	173.0°	175.0°
C21	C20	C19	H45	180.0°	179.4°
C20	C21	C14	H46	180.0°	179.4°
C21	C20	C19	C18	0.4°	0.2°
C20	C21	C14	C13	179.5°	179.7°
C20	C21	C14	C17	0.3°	0.5°
C21	C20	C19	H44	179.6°	179.7°
C19	C20	C21	C14	0.4°	0.5°
C20	C19	C18	H44	180.0°	179.9°
C20	C19	C18	C17	0.3°	0.1°
C20	C19	C18	H43	179.7°	180.0°
C19	C20	C21	H46	179.6°	180.0°
C21	C14	C13	C12	75.5°	90.2°
C21	C14	C13	C17	179.2°	179.8°
C21	C14	C17	C18	0.2°	0.2°
C21	C14	C13	H40	44.9°	149.7°
C21	C14	C13	H39	164.1°	29.7°
C21	C14	C17	H42	179.8°	179.7°
C14	C21	C20	H45	179.7°	180.0°
C12	C13	C14	H40	120.4°	120.0°
C12	C13	C14	H39	120.4°	120.0°
C12	C13	C14	C17	105.2°	89.9°
C13	C12	C10	H36	56.2°	55.0°
C13	C12	H37	H38	118.9°	120.0°
C12	C13	H40	H39	118.7°	120.0°
O9	C8	N22	C4	179.6°	180.0°
O9	C8	C4	N5	7.3°	180.0°
O9	C8	C4	C3	172.3°	0.5°
O9	C8	N22	H47	166.0°	180.0°
C19	C18	C17	C14	0.2°	0.1°
C19	C18	C17	H43	180.0°	180.0°
C19	C18	C17	H42	179.8°	180.0°
C18	C19	C20	H45	179.7°	179.7°
C13	C14	C17	C18	179.4°	180.0°
C14	C13	C12	H37	68.4°	60.0°
C14	C13	C12	H38	50.9°	60.0°
C14	C13	H40	H39	118.7°	120.0°
C13	C14	C17	H42	0.5°	0.1°
C13	C14	C21	H46	0.5°	0.2°
C14	C17	C18	H42	180.0°	179.9°
C17	C14	C13	H40	134.3°	30.1°
C17	C14	C13	H39	15.2°	150.1°
C14	C17	C18	H43	179.8°	180.0°
C17	C14	C21	H46	179.7°	180.0°
N22	C8	C4	N5	173.1°	0.0°
N22	C8	C4	C3	7.3°	179.5°
C8	N22	C10	H36	32.3°	180.0°
C8	C4	N5	C3	179.7°	179.6°
C8	C4	N5	C1	179.7°	180.0°
C8	C4	C3	C2	179.9°	179.8°
C8	C4	C3	H34	0.1°	0.2°
C4	C8	N22	H47	14.5°	0.0°
C8	C4	N5	H35	0.3°	0.3°
C17	C18	C19	H44	179.7°	180.0°
C4	N5	C1	H35	180.0°	179.7°
N5	C4	C3	C2	0.3°	0.3°
C4	N5	C1	CL6	179.6°	179.8°
C4	N5	C1	C2	0.2°	0.4°
N5	C4	C3	H34	179.7°	179.8°
C3	C4	N5	C1	0.1°	0.4°
C4	C3	C2	H34	180.0°	180.0°
C4	C3	C2	C1	0.4°	0.0°
C4	C3	C2	CL7	179.7°	179.9°
C3	C4	N5	H35	179.9°	179.9°
N5	C1	C2	C3	0.3°	0.2°
N5	C1	CL6	C2	179.3°	179.7°
N5	C1	C2	CL7	179.8°	179.8°
C3	C2	C1	CL6	179.7°	180.0°
C3	C2	C1	CL7	179.9°	180.0°
CL6	C1	C2	CL7	0.4°	0.0°
CL6	C1	N5	H35	0.4°	0.2°
C1	C2	C3	H34	179.6°	180.0°
C2	C1	N5	H35	179.8°	179.9°
CL7	C2	C3	H34	0.3°	0.0°
H36	C10	C12	H37	176.6°	175.0°
H36	C10	C12	H38	64.1°	65.0°
H36	C10	N22	H47	147.7°	0.1°
H37	C12	C13	H40	171.2°	180.0°
H37	C12	C13	H39	52.0°	59.9°
H38	C12	C13	H40	69.5°	60.0°
H38	C12	C13	H39	171.3°	179.9°
H42	C17	C18	H43	0.2°	0.0°
H43	C18	C19	H44	0.3°	0.0°
H44	C19	C20	H45	0.3°	0.3°
H45	C20	C21	H46	0.3°	0.6°
H50	C28	C29	H51	60.9°	60.1°
H50	C28	C29	H53	179.1°	60.0°
H50	C28	C29	H52	59.1°	NaN°
H50	C28	N15	H41	147.7°	145.1°
H51	C29	H53	H52	120.0°	119.9°
H54	C31	C32	H55	0.2°	0.7°
H55	C32	C33	H56	0.0°	0.1°

Release date:	2024-04-03
Definition date:	2023-10-30
Last modified:	2024-03-29
Release status:	REL
Processing site:	RCSB
Derived from:	8USR