EXN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C18	sing	1.41Å	1.39Å	Aromatic
C19	C20	doub	1.35Å	1.38Å	Aromatic
C18	C17	doub	1.36Å	1.40Å	Aromatic
C20	O	sing	1.34Å	1.36Å	Aromatic
C17	O	sing	1.35Å	1.36Å	Aromatic
C17	C3	sing	1.48Å	1.41Å
C2	C3	doub	1.40Å	1.43Å	Aromatic
C2	C1	sing	1.37Å	1.41Å	Aromatic
C3	C4	sing	1.39Å	1.41Å	Aromatic
C1	C6	doub	1.39Å	1.41Å	Aromatic
C4	C5	doub	1.39Å	1.41Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
C6	C8	sing	1.47Å	1.40Å	Aromatic
C5	N1	sing	1.38Å	1.36Å	Aromatic
C8	C9	doub	1.39Å	1.41Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.42Å	Aromatic
N1	C7	sing	1.38Å	1.36Å	Aromatic
N1	C13	sing	1.46Å	1.44Å
C7	C12	doub	1.39Å	1.41Å	Aromatic
C14	C13	sing	1.53Å	1.55Å
C10	C15	sing	1.51Å	1.49Å
C10	C11	doub	1.39Å	1.42Å	Aromatic
C15	N2	sing	1.47Å	1.47Å
N2	C16	sing	1.47Å	1.48Å
C12	C11	sing	1.38Å	1.41Å	Aromatic
N2	H1	sing	1.01Å	1.00Å
N2	H2	sing	1.01Å	1.00Å
C1	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C18	H19	sing	1.08Å	1.08Å
C19	H20	sing	1.08Å	1.08Å
C20	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C19	C20	107.3°	107.0°
C19	C18	C17	107.0°	106.7°
C19	C18	H19	126.5°	126.6°
C18	C19	H20	126.3°	126.5°
C19	C20	O	108.6°	108.7°
C20	C19	H20	126.3°	126.5°
C19	C20	H21	125.7°	125.7°
C18	C17	O	108.2°	108.2°
C18	C17	C3	128.3°	125.9°
C17	C18	H19	126.5°	126.6°
C20	O	C17	108.9°	109.4°
O	C20	H21	125.7°	125.6°
O	C17	C3	123.4°	125.9°
C17	C3	C2	122.6°	119.9°
C17	C3	C4	118.4°	119.9°
C3	C2	C1	121.7°	120.2°
C2	C3	C4	118.9°	120.3°
C3	C2	H4	119.1°	119.9°
C2	C1	C6	117.9°	120.1°
C2	C1	H3	121.1°	120.0°
C1	C2	H4	119.2°	119.9°
C3	C4	C5	119.3°	119.8°
C3	C4	H5	120.4°	120.1°
C1	C6	C5	121.1°	120.3°
C1	C6	C8	132.7°	133.3°
C6	C1	H3	121.0°	119.9°
C4	C5	C6	121.0°	119.4°
C4	C5	N1	129.1°	132.2°
C5	C4	H5	120.3°	120.1°
C5	C6	C8	106.2°	106.4°
C6	C5	N1	109.9°	108.4°
C6	C8	C9	132.4°	133.4°
C6	C8	C7	106.8°	106.5°
C5	N1	C7	107.4°	110.2°
C5	N1	C13	126.6°	124.9°
C9	C8	C7	120.8°	120.0°
C8	C9	C10	119.8°	119.8°
C8	C9	H6	120.1°	120.1°
C8	C7	N1	109.6°	108.4°
C8	C7	C12	120.4°	119.3°
C9	C10	C15	120.5°	119.9°
C9	C10	C11	118.9°	120.2°
C10	C9	H6	120.1°	120.1°
C7	N1	C13	126.0°	124.8°
N1	C7	C12	129.9°	132.3°
N1	C13	C14	107.9°	109.4°
N1	C13	H9	109.9°	109.4°
N1	C13	H10	109.9°	109.5°
C7	C12	C11	119.0°	120.1°
C7	C12	H8	120.5°	120.0°
C14	C13	H9	109.9°	109.5°
C14	C13	H10	109.9°	109.5°
C13	C14	H11	109.5°	109.4°
C13	C14	H12	109.5°	109.5°
C13	C14	H13	109.5°	109.5°
C15	C10	C11	120.6°	119.9°
C10	C15	N2	115.3°	109.5°
C10	C15	H14	108.0°	109.5°
C10	C15	H15	108.0°	109.4°
C10	C11	C12	121.1°	120.6°
C10	C11	H7	119.4°	119.7°
C15	N2	C16	113.3°	109.5°
C15	N2	H1	108.5°	109.5°
C15	N2	H2	108.5°	109.5°
N2	C15	H14	108.0°	109.5°
N2	C15	H15	108.0°	109.5°
C16	N2	H1	108.5°	109.5°
C16	N2	H2	108.5°	109.4°
N2	C16	H16	109.5°	109.5°
N2	C16	H17	109.5°	109.5°
N2	C16	H18	109.5°	109.5°
C12	C11	H7	119.5°	119.7°
C11	C12	H8	120.5°	120.0°
H1	N2	H2	109.4°	109.5°
H9	C13	H10	109.4°	109.5°
H11	C14	H12	109.5°	109.5°
H11	C14	H13	109.5°	109.5°
H12	C14	H13	109.4°	109.5°
H14	C15	H15	109.5°	109.4°
H16	C16	H17	109.5°	109.4°
H16	C16	H18	109.5°	109.5°
H17	C16	H18	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C19	C20	H20	180.0°	179.9°
C19	C18	C17	H19	180.0°	180.0°
C18	C19	C20	O	0.0°	0.0°
C19	C18	C17	O	1.8°	0.0°
C19	C18	C17	C3	177.5°	179.9°
C18	C19	C20	H21	180.0°	180.0°
C20	C19	C18	C17	1.1°	0.0°
C19	C20	O	H21	180.0°	180.0°
C19	C20	O	C17	1.1°	0.0°
C20	C19	C18	H19	178.9°	180.0°
C18	C17	O	C20	1.8°	0.0°
C18	C17	O	C3	176.0°	180.0°
C18	C17	C3	C2	1.9°	0.0°
C18	C17	C3	C4	178.1°	180.0°
C17	C18	C19	H20	178.9°	180.0°
C20	O	C17	C3	177.8°	180.0°
O	C20	C19	H20	180.0°	179.9°
O	C17	C3	C2	173.3°	180.0°
O	C17	C3	C4	3.0°	0.1°
O	C17	C18	H19	178.2°	180.0°
C17	O	C20	H21	178.9°	180.0°
C17	C3	C2	C4	176.2°	180.0°
C17	C3	C2	C1	178.0°	179.9°
C17	C3	C4	C5	178.4°	180.0°
C17	C3	C2	H4	2.0°	0.0°
C17	C3	C4	H5	1.6°	0.1°
C3	C17	C18	H19	2.4°	0.1°
C3	C2	C1	H4	180.0°	180.0°
C3	C2	C1	C6	0.7°	0.1°
C2	C3	C4	C5	2.0°	0.1°
C3	C2	C1	H3	179.3°	180.0°
C2	C3	C4	H5	178.0°	179.9°
C1	C2	C3	C4	1.7°	0.0°
C2	C1	C6	H3	180.0°	179.9°
C2	C1	C6	C5	0.0°	0.1°
C2	C1	C6	C8	179.8°	180.0°
C3	C4	C5	H5	180.0°	179.9°
C3	C4	C5	C6	1.3°	0.1°
C3	C4	C5	N1	178.6°	179.9°
C4	C3	C2	H4	178.2°	180.0°
C1	C6	C5	C4	0.3°	0.0°
C1	C6	C5	C8	179.9°	180.0°
C1	C6	C5	N1	179.7°	180.0°
C1	C6	C8	C9	0.9°	0.1°
C1	C6	C8	C7	179.9°	180.0°
C6	C1	C2	H4	179.3°	179.9°
C4	C5	C6	N1	179.9°	180.0°
C4	C5	C6	C8	179.8°	180.0°
C4	C5	N1	C7	179.5°	180.0°
C4	C5	N1	C13	1.3°	0.2°
C5	C6	C8	C9	179.3°	179.9°
C5	C6	C8	C7	0.2°	0.0°
C6	C5	N1	C7	0.6°	0.0°
C6	C5	N1	C13	178.7°	179.8°
C5	C6	C1	H3	180.0°	180.0°
C6	C5	C4	H5	178.7°	180.0°
C8	C6	C5	N1	0.2°	0.0°
C6	C8	C9	C7	178.9°	179.9°
C6	C8	C9	C10	179.7°	180.0°
C6	C8	C7	N1	0.6°	0.0°
C6	C8	C7	C12	179.9°	179.7°
C8	C6	C1	H3	0.2°	0.0°
C6	C8	C9	H6	0.3°	0.1°
C5	N1	C7	C8	0.8°	0.0°
C5	N1	C7	C13	178.1°	179.8°
C5	N1	C7	C12	179.8°	179.7°
C5	N1	C13	C14	88.5°	89.7°
N1	C5	C4	H5	1.4°	0.1°
C5	N1	C13	H9	151.8°	30.3°
C5	N1	C13	H10	31.3°	150.3°
C8	C9	C10	H6	180.0°	179.9°
C9	C8	C7	N1	179.8°	179.9°
C9	C8	C7	C12	0.7°	0.2°
C8	C9	C10	C15	179.0°	180.0°
C8	C9	C10	C11	1.0°	0.0°
C7	C8	C9	C10	0.8°	0.0°
C8	C7	N1	C12	179.5°	179.6°
C8	C7	N1	C13	178.9°	179.8°
C8	C7	C12	C11	0.8°	0.4°
C7	C8	C9	H6	179.2°	180.0°
C8	C7	C12	H8	179.3°	179.7°
C9	C10	C15	C11	178.0°	180.0°
C9	C10	C15	N2	93.8°	90.0°
C9	C10	C11	C12	1.1°	0.2°
C9	C10	C11	H7	178.9°	180.0°
C9	C10	C15	H14	145.3°	30.1°
C9	C10	C15	H15	27.0°	150.0°
C7	N1	C13	C14	89.3°	90.0°
N1	C7	C12	C11	179.8°	179.9°
N1	C7	C12	H8	0.1°	0.0°
C7	N1	C13	H9	30.5°	150.0°
C7	N1	C13	H10	150.9°	29.9°
C13	N1	C7	C12	1.7°	0.1°
N1	C13	C14	H9	119.8°	119.9°
N1	C13	C14	H10	119.8°	120.0°
N1	C13	H9	H10	120.7°	120.0°
N1	C13	C14	H11	180.0°	180.0°
N1	C13	C14	H12	60.0°	60.0°
N1	C13	C14	H13	60.0°	60.0°
C7	C12	C11	C10	1.0°	0.5°
C7	C12	C11	H8	180.0°	179.9°
C7	C12	C11	H7	179.0°	179.8°
C14	C13	H9	H10	120.8°	120.0°
C13	C14	H11	H12	120.0°	120.0°
C13	C14	H11	H13	120.0°	120.0°
C13	C14	H12	H13	120.0°	120.0°
C10	C15	N2	H14	120.8°	120.1°
C10	C15	N2	H15	120.9°	120.0°
C10	C15	N2	C16	170.1°	180.0°
C15	C10	C11	C12	179.1°	179.8°
C10	C15	N2	H1	69.4°	60.0°
C10	C15	N2	H2	49.5°	60.0°
C15	C10	C9	H6	1.1°	0.1°
C15	C10	C11	H7	0.9°	0.0°
C10	C15	H14	H15	117.3°	119.9°
C11	C10	C15	N2	88.2°	90.0°
C10	C11	C12	H7	180.0°	179.8°
C11	C10	C9	H6	179.1°	179.9°
C10	C11	C12	H8	179.0°	179.6°
C11	C10	C15	H14	32.6°	149.9°
C11	C10	C15	H15	150.9°	30.0°
C15	N2	C16	H1	120.6°	120.0°
C15	N2	C16	H2	120.6°	120.0°
C15	N2	H1	H2	118.3°	120.0°
N2	C15	H14	H15	117.4°	120.0°
C15	N2	C16	H16	180.0°	60.0°
C15	N2	C16	H17	60.0°	60.0°
C15	N2	C16	H18	60.0°	180.0°
C16	N2	H1	H2	118.3°	120.0°
C16	N2	C15	H14	49.3°	60.0°
C16	N2	C15	H15	69.1°	60.0°
N2	C16	H16	H17	120.0°	120.0°
N2	C16	H16	H18	120.0°	120.0°
N2	C16	H17	H18	120.0°	120.0°
H1	N2	C15	H14	169.8°	60.1°
H1	N2	C15	H15	51.5°	179.9°
H1	N2	C16	H16	59.4°	180.0°
H1	N2	C16	H17	179.4°	60.1°
H1	N2	C16	H18	60.6°	60.0°
H2	N2	C15	H14	71.3°	180.0°
H2	N2	C15	H15	170.4°	60.0°
H2	N2	C16	H16	59.4°	60.0°
H2	N2	C16	H17	60.6°	180.0°
H2	N2	C16	H18	179.5°	60.0°
H3	C1	C2	H4	0.7°	0.0°
H7	C11	C12	H8	1.0°	0.1°
H9	C13	C14	H11	60.2°	60.1°
H9	C13	C14	H12	179.8°	179.9°
H9	C13	C14	H13	59.8°	59.9°
H10	C13	C14	H11	60.2°	60.0°
H10	C13	C14	H12	59.8°	60.0°
H10	C13	C14	H13	179.8°	180.0°
H11	C14	H12	H13	120.0°	120.0°
H16	C16	H17	H18	120.0°	120.0°
H19	C18	C19	H20	1.1°	0.0°
H20	C19	C20	H21	0.0°	0.1°

Release date:	2019-05-22
Definition date:	2018-05-03
Last modified:	2019-05-17
Release status:	REL
Processing site:	RCSB
Derived from:	6GGC