X5E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C26	C25	doub	1.37Å	1.39Å	Aromatic
C26	C17	sing	1.40Å	1.40Å	Aromatic
C25	C20	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.47Å	1.44Å	Aromatic
C16	C15	doub	1.34Å	1.35Å	Aromatic
C17	C18	doub	1.41Å	1.41Å	Aromatic
C15	N14	sing	1.37Å	1.39Å	Aromatic
C20	O21	sing	1.36Å	1.38Å
C20	C19	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.39Å	1.39Å	Aromatic
C18	N14	sing	1.38Å	1.40Å	Aromatic
O21	C22	sing	1.43Å	1.46Å
N14	C13	sing	1.40Å	1.43Å
C24	C22	sing	1.53Å	1.52Å
C22	C23	sing	1.53Å	1.53Å
C13	C12	doub	1.39Å	1.41Å	Aromatic
C13	N27	sing	1.32Å	1.34Å	Aromatic
C12	N11	sing	1.32Å	1.33Å	Aromatic
N27	C9	doub	1.33Å	1.35Å	Aromatic
N11	C10	doub	1.32Å	1.33Å	Aromatic
C9	C10	sing	1.39Å	1.41Å	Aromatic
C9	C8	sing	1.48Å	1.49Å
C5	C8	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C4	C3	doub	1.40Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C3	C6	sing	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.48Å	1.52Å
O28	C2	doub	1.21Å	1.26Å
C2	O1	sing	1.35Å	1.26Å
O1	H1	sing	0.97Å	0.95Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C22	H11	sing	1.09Å	1.10Å
C23	H12	sing	1.09Å	1.10Å
C23	H13	sing	1.09Å	1.10Å
C23	H14	sing	1.09Å	1.10Å
C24	H15	sing	1.09Å	1.10Å
C24	H16	sing	1.09Å	1.10Å
C24	H17	sing	1.09Å	1.10Å
C25	H18	sing	1.08Å	1.08Å
C26	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C25	C26	C17	120.5°	119.9°
C26	C25	C20	120.0°	120.5°
C26	C25	H18	120.0°	119.8°
C25	C26	H19	119.7°	120.1°
C26	C17	C16	134.5°	133.9°
C26	C17	C18	118.4°	120.0°
C17	C26	H19	119.7°	120.0°
C25	C20	O21	110.4°	119.8°
C25	C20	C19	121.1°	120.5°
C20	C25	H18	120.0°	119.7°
C17	C16	C15	107.3°	107.1°
C16	C17	C18	107.2°	106.1°
C17	C16	H9	126.3°	126.5°
C16	C15	N14	110.2°	109.9°
C16	C15	H8	124.9°	125.0°
C15	C16	H9	126.4°	126.5°
C17	C18	C19	121.9°	119.4°
C17	C18	N14	107.3°	107.2°
C15	N14	C18	108.0°	109.7°
C15	N14	C13	122.5°	125.1°
N14	C15	H8	124.9°	125.0°
O21	C20	C19	128.4°	119.7°
C20	O21	C22	120.5°	117.0°
C20	C19	C18	118.1°	119.7°
C20	C19	H10	121.0°	120.1°
C19	C18	N14	130.9°	133.4°
C18	C19	H10	120.9°	120.2°
C18	N14	C13	129.4°	125.1°
O21	C22	C24	104.0°	109.5°
O21	C22	C23	111.0°	109.5°
O21	C22	H11	110.0°	109.5°
N14	C13	C12	123.7°	120.0°
N14	C13	N27	114.9°	120.0°
C24	C22	C23	113.4°	109.5°
C24	C22	H11	109.2°	109.4°
C22	C24	H15	109.5°	109.5°
C22	C24	H16	109.4°	109.5°
C22	C24	H17	109.5°	109.5°
C23	C22	H11	109.1°	109.5°
C22	C23	H12	109.5°	109.5°
C22	C23	H13	109.4°	109.5°
C22	C23	H14	109.5°	109.5°
C12	C13	N27	121.1°	120.0°
C13	C12	N11	121.6°	120.1°
C13	C12	H7	119.2°	119.9°
C13	N27	C9	117.5°	119.8°
C12	N11	C10	117.0°	120.2°
N11	C12	H7	119.2°	120.0°
N27	C9	C10	120.3°	119.8°
N27	C9	C8	117.7°	120.1°
N11	C10	C9	122.5°	120.1°
N11	C10	H6	118.8°	120.0°
C10	C9	C8	122.0°	120.1°
C9	C10	H6	118.8°	119.9°
C9	C8	C5	121.4°	119.9°
C9	C8	C7	120.6°	120.0°
C8	C5	C4	121.0°	120.0°
C5	C8	C7	117.7°	120.1°
C8	C5	H3	119.5°	120.0°
C5	C4	C3	121.0°	120.0°
C5	C4	H2	119.5°	120.0°
C4	C5	H3	119.5°	120.0°
C8	C7	C6	121.4°	120.0°
C8	C7	H5	119.3°	120.0°
C4	C3	C6	118.2°	119.9°
C4	C3	C2	121.0°	120.0°
C3	C4	H2	119.5°	120.0°
C7	C6	C3	120.7°	120.0°
C7	C6	H4	119.6°	120.0°
C6	C7	H5	119.3°	120.0°
C6	C3	C2	120.7°	120.0°
C3	C6	H4	119.7°	120.0°
C3	C2	O28	118.5°	120.0°
C3	C2	O1	118.2°	120.0°
O28	C2	O1	123.3°	120.0°
C2	O1	H1	109.5°	117.0°
H12	C23	H13	109.5°	109.5°
H12	C23	H14	109.5°	109.5°
H13	C23	H14	109.5°	109.5°
H15	C24	H16	109.5°	109.4°
H15	C24	H17	109.4°	109.5°
H16	C24	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C25	C26	C17	H19	180.0°	179.4°
C26	C25	C20	H18	180.0°	179.7°
C25	C26	C17	C16	178.5°	179.8°
C25	C26	C17	C18	0.4°	0.5°
C26	C25	C20	O21	177.1°	179.7°
C26	C25	C20	C19	0.3°	0.3°
C17	C26	C25	C20	0.0°	0.5°
C26	C17	C16	C18	179.0°	179.7°
C26	C17	C16	C15	179.1°	180.0°
C26	C17	C18	C19	0.6°	0.3°
C26	C17	C18	N14	179.5°	179.8°
C26	C17	C16	H9	0.9°	0.2°
C17	C26	C25	H18	180.0°	179.7°
C25	C20	O21	C19	177.1°	180.0°
C25	C20	C19	C18	0.1°	0.1°
C25	C20	O21	C22	170.4°	5.5°
C25	C20	C19	H10	179.9°	180.0°
C20	C25	C26	H19	179.9°	180.0°
C17	C16	C15	H9	180.0°	179.8°
C17	C16	C15	N14	0.1°	0.1°
C16	C17	C18	C19	178.7°	179.9°
C16	C17	C18	N14	0.3°	0.4°
C17	C16	C15	H8	179.9°	180.0°
C16	C17	C26	H19	1.5°	0.3°
C15	C16	C17	C18	0.1°	0.2°
C16	C15	N14	H8	180.0°	180.0°
C16	C15	N14	C18	0.3°	0.3°
C16	C15	N14	C13	176.2°	180.0°
C17	C18	N14	C15	0.3°	0.5°
C17	C18	C19	C20	0.3°	0.0°
C17	C18	C19	N14	178.7°	179.4°
C17	C18	N14	C13	175.9°	179.9°
C18	C17	C16	H9	179.9°	180.0°
C17	C18	C19	H10	179.7°	180.0°
C18	C17	C26	H19	179.5°	180.0°
C15	N14	C18	C19	178.5°	179.9°
C15	N14	C18	C13	176.2°	179.7°
C15	N14	C13	C12	1.9°	5.1°
C15	N14	C13	N27	171.9°	175.2°
N14	C15	C16	H9	179.9°	179.7°
O21	C20	C19	C18	176.7°	180.0°
C20	O21	C22	C24	170.2°	84.9°
C20	O21	C22	C23	67.5°	155.1°
O21	C20	C19	H10	3.3°	0.0°
C20	O21	C22	H11	53.4°	35.1°
O21	C20	C25	H18	2.9°	0.0°
C20	C19	C18	H10	180.0°	179.9°
C20	C19	C18	N14	178.9°	179.4°
C19	C20	O21	C22	12.5°	174.6°
C19	C20	C25	H18	179.7°	179.9°
C19	C18	N14	C13	5.3°	0.4°
C18	N14	C13	C12	177.6°	174.5°
C18	N14	C13	N27	3.9°	5.2°
C18	N14	C15	H8	179.7°	179.7°
N14	C18	C19	H10	1.1°	0.6°
O21	C22	C24	C23	120.7°	120.0°
O21	C22	C24	H11	117.4°	120.0°
O21	C22	C23	H11	121.4°	120.0°
O21	C22	C23	H12	180.0°	60.0°
O21	C22	C23	H13	60.0°	180.0°
O21	C22	C23	H14	60.0°	60.0°
O21	C22	C24	H15	180.0°	60.0°
O21	C22	C24	H16	60.0°	60.0°
O21	C22	C24	H17	60.0°	180.0°
N14	C13	C12	N27	173.4°	179.7°
N14	C13	C12	N11	172.0°	180.0°
N14	C13	N27	C9	173.2°	179.7°
N14	C13	C12	H7	8.0°	0.0°
C13	N14	C15	H8	3.7°	0.0°
C24	C22	C23	H11	121.9°	119.9°
C24	C22	C23	H12	63.4°	60.0°
C24	C22	C23	H13	56.6°	60.0°
C24	C22	C23	H14	176.6°	180.0°
C22	C24	H15	H16	120.0°	120.0°
C22	C24	H15	H17	120.0°	120.0°
C22	C24	H16	H17	120.0°	120.0°
C22	C23	H12	H13	120.0°	120.0°
C22	C23	H12	H14	120.0°	120.0°
C22	C23	H13	H14	120.0°	120.0°
C23	C22	C24	H15	59.3°	60.0°
C23	C22	C24	H16	179.3°	180.0°
C23	C22	C24	H17	60.7°	60.0°
C13	C12	N11	H7	180.0°	180.0°
C12	C13	N27	C9	0.7°	0.6°
C13	C12	N11	C10	0.6°	0.0°
N27	C13	C12	N11	1.3°	0.3°
C13	N27	C9	C10	0.5°	0.5°
C13	N27	C9	C8	177.1°	179.7°
N27	C13	C12	H7	178.7°	179.7°
C12	N11	C10	C9	0.6°	0.1°
C12	N11	C10	H6	179.4°	180.0°
N27	C9	C10	N11	1.2°	0.2°
N27	C9	C10	C8	177.5°	179.8°
N27	C9	C8	C5	4.4°	175.3°
N27	C9	C8	C7	169.0°	4.5°
N27	C9	C10	H6	178.8°	179.7°
N11	C10	C9	H6	180.0°	179.9°
N11	C10	C9	C8	176.3°	180.0°
C10	N11	C12	H7	179.3°	179.9°
C10	C9	C8	C5	173.2°	5.0°
C10	C9	C8	C7	13.5°	175.3°
C9	C8	C5	C7	173.5°	179.8°
C9	C8	C5	C4	172.7°	180.0°
C9	C8	C7	C6	172.8°	179.8°
C9	C8	C5	H3	7.3°	0.0°
C9	C8	C7	H5	7.2°	0.2°
C8	C9	C10	H6	3.7°	0.1°
C8	C5	C4	H3	180.0°	179.9°
C8	C5	C4	C3	0.4°	0.1°
C5	C8	C7	C6	0.8°	0.5°
C8	C5	C4	H2	179.6°	179.9°
C5	C8	C7	H5	179.2°	180.0°
C4	C5	C8	C7	0.9°	0.3°
C5	C4	C3	H2	180.0°	179.9°
C5	C4	C3	C6	0.2°	0.1°
C5	C4	C3	C2	177.0°	179.8°
C8	C7	C6	H5	180.0°	179.5°
C8	C7	C6	C3	0.3°	0.5°
C7	C8	C5	H3	179.1°	179.8°
C8	C7	C6	H4	179.8°	179.5°
C4	C3	C6	C7	0.3°	0.3°
C4	C3	C6	C2	177.3°	179.7°
C4	C3	C2	O28	13.9°	179.7°
C4	C3	C2	O1	165.1°	0.3°
C3	C4	C5	H3	179.6°	180.0°
C4	C3	C6	H4	179.7°	179.6°
C7	C6	C3	H4	180.0°	179.9°
C7	C6	C3	C2	177.0°	180.0°
C6	C3	C2	O28	169.0°	0.0°
C6	C3	C2	O1	12.0°	180.0°
C6	C3	C4	H2	179.8°	179.9°
C3	C6	C7	H5	179.7°	180.0°
C3	C2	O28	O1	178.9°	180.0°
C3	C2	O1	H1	179.0°	180.0°
C2	C3	C4	H2	3.0°	0.4°
C2	C3	C6	H4	3.0°	0.1°
O28	C2	O1	H1	0.0°	0.0°
H2	C4	C5	H3	0.4°	0.1°
H4	C6	C7	H5	0.3°	0.1°
H8	C15	C16	H9	0.1°	0.2°
H11	C22	C23	H12	58.6°	180.0°
H11	C22	C23	H13	178.6°	60.0°
H11	C22	C23	H14	61.5°	60.0°
H11	C22	C24	H15	62.6°	180.0°
H11	C22	C24	H16	57.4°	60.0°
H11	C22	C24	H17	177.4°	60.0°
H12	C23	H13	H14	120.0°	120.0°
H15	C24	H16	H17	120.0°	120.0°
H18	C25	C26	H19	0.1°	0.3°

Release date:	2024-01-17
Definition date:	2023-10-23
Last modified:	2024-01-12
Release status:	REL
Processing site:	PDBE
Derived from:	8QWZ