EI9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	N3	sing	1.32Å	1.34Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
N3	C12	doub	1.32Å	1.34Å	Aromatic
C9	C8	sing	1.51Å	1.52Å
C9	C13	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C8	N2	sing	1.47Å	1.46Å
O5	S2	doub	1.42Å	1.43Å
N2	C7	sing	1.40Å	1.41Å
N2	S1	sing	1.66Å	1.52Å
O3	S1	doub	1.42Å	1.44Å
C6	C7	doub	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.37Å	1.39Å	Aromatic
C7	C20	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C20	C21	doub	1.39Å	1.39Å	Aromatic
S1	C14	sing	1.76Å	1.60Å
S1	O2	doub	1.42Å	1.44Å
C19	C14	doub	1.38Å	1.40Å	Aromatic
C19	C18	sing	1.38Å	1.40Å	Aromatic
S2	C18	sing	1.76Å	1.60Å
S2	O4	doub	1.42Å	1.44Å
C4	C21	sing	1.41Å	1.38Å	Aromatic
C4	C3	sing	1.46Å	1.39Å
C21	C1	sing	1.47Å	1.48Å
C3	C2	doub	1.34Å	1.39Å
C14	C15	sing	1.38Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.39Å	Aromatic
C1	O1	doub	1.22Å	1.25Å
C1	N1	sing	1.35Å	1.34Å
C2	N1	sing	1.37Å	1.34Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
C3	H11	sing	1.08Å	1.08Å
C5	H13	sing	1.08Å	1.08Å
C6	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
S2	F1	sing	1.61Å	1.60Å
N1	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	N3	119.8°	120.7°
C11	C10	C9	120.5°	119.2°
C11	C10	H1	119.8°	120.4°
C10	C11	H2	120.1°	119.7°
C11	N3	C12	121.4°	121.7°
N3	C11	H2	120.1°	119.6°
C10	C9	C8	119.7°	120.8°
C10	C9	C13	118.1°	118.4°
C9	C10	H1	119.7°	120.4°
N3	C12	C13	120.6°	120.8°
N3	C12	H3	119.7°	119.6°
C8	C9	C13	122.2°	120.7°
C9	C8	N2	113.2°	109.5°
C9	C8	H15	108.5°	109.5°
C9	C8	H16	108.5°	109.4°
C9	C13	C12	119.5°	119.1°
C9	C13	H4	120.2°	120.4°
C13	C12	H3	119.7°	119.6°
C12	C13	H4	120.2°	120.5°
C8	N2	C7	119.6°	120.0°
C8	N2	S1	118.4°	120.0°
N2	C8	H15	108.5°	109.5°
N2	C8	H16	108.6°	109.4°
O5	S2	C18	110.3°	106.5°
O5	S2	O4	110.0°	123.1°
O5	S2	F1	107.9°	106.4°
C7	N2	S1	122.0°	120.0°
N2	C7	C6	119.7°	119.7°
N2	C7	C20	120.9°	119.7°
N2	S1	O3	109.0°	106.4°
N2	S1	C14	110.2°	107.2°
N2	S1	O2	110.1°	106.4°
O3	S1	C14	109.3°	106.4°
O3	S1	O2	108.7°	123.2°
C7	C6	C5	120.6°	120.8°
C6	C7	C20	119.4°	120.5°
C7	C6	H14	119.7°	119.5°
C6	C5	C4	119.8°	119.8°
C6	C5	H13	120.1°	120.1°
C5	C6	H14	119.7°	119.6°
C7	C20	C21	119.7°	119.4°
C7	C20	H10	120.1°	120.3°
C5	C4	C21	119.6°	119.8°
C5	C4	C3	121.7°	121.9°
C4	C5	H13	120.1°	120.1°
C20	C21	C4	121.0°	119.7°
C20	C21	C1	120.7°	122.0°
C21	C20	H10	120.2°	120.4°
C14	S1	O2	109.5°	106.4°
S1	C14	C19	121.1°	120.0°
S1	C14	C15	119.4°	120.0°
C14	C19	C18	120.1°	120.0°
C19	C14	C15	119.5°	120.0°
C14	C19	H8	119.9°	120.0°
C19	C18	S2	121.9°	120.0°
C19	C18	C17	119.6°	120.0°
C18	C19	H8	120.0°	120.0°
C18	S2	O4	110.4°	106.4°
S2	C18	C17	118.5°	120.0°
C18	S2	F1	110.3°	107.3°
O4	S2	F1	107.8°	106.4°
C21	C4	C3	118.7°	118.3°
C4	C21	C1	118.3°	118.3°
C4	C3	C2	120.7°	119.5°
C4	C3	H11	119.7°	120.3°
C21	C1	O1	119.6°	120.4°
C21	C1	N1	119.9°	119.3°
C3	C2	N1	121.7°	122.4°
C3	C2	H9	119.1°	118.8°
C2	C3	H11	119.7°	120.3°
C14	C15	C16	120.6°	120.0°
C14	C15	H5	119.7°	120.0°
C18	C17	C16	120.5°	120.0°
C18	C17	H7	119.8°	120.0°
O1	C1	N1	120.4°	120.4°
C1	N1	C2	120.7°	122.2°
C1	N1	H12	119.6°	118.9°
N1	C2	H9	119.2°	118.8°
C2	N1	H12	119.6°	118.9°
C15	C16	C17	119.7°	120.0°
C16	C15	H5	119.7°	120.0°
C15	C16	H6	120.2°	120.0°
C17	C16	H6	120.2°	120.0°
C16	C17	H7	119.7°	120.0°
H15	C8	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	N3	H2	180.0°	179.9°
C11	C10	C9	H1	180.0°	179.7°
C10	C11	N3	C12	0.0°	0.0°
C11	C10	C9	C8	179.9°	179.7°
C11	C10	C9	C13	0.3°	0.3°
N3	C11	C10	C9	0.1°	0.0°
C11	N3	C12	C13	0.0°	0.2°
N3	C11	C10	H1	179.9°	179.7°
C11	N3	C12	H3	180.0°	179.8°
C10	C9	C8	C13	179.6°	180.0°
C10	C9	C13	C12	0.3°	0.5°
C10	C9	C8	N2	169.1°	90.0°
C9	C10	C11	H2	179.9°	179.9°
C10	C9	C13	H4	179.7°	179.5°
C10	C9	C8	H15	70.3°	150.0°
C10	C9	C8	H16	48.6°	30.0°
N3	C12	C13	C9	0.1°	0.5°
N3	C12	C13	H3	180.0°	179.6°
C12	N3	C11	H2	180.0°	179.9°
N3	C12	C13	H4	179.8°	179.5°
C8	C9	C13	C12	179.9°	179.5°
C9	C8	N2	H15	120.5°	120.1°
C9	C8	N2	H16	120.5°	120.0°
C9	C8	N2	C7	79.5°	84.9°
C9	C8	N2	S1	101.2°	95.0°
C8	C9	C10	H1	0.1°	0.0°
C8	C9	C13	H4	0.1°	0.5°
C9	C8	H15	H16	118.3°	120.0°
C9	C13	C12	H4	180.0°	180.0°
C13	C9	C8	N2	11.3°	90.0°
C13	C9	C10	H1	179.7°	180.0°
C9	C13	C12	H3	179.9°	180.0°
C13	C9	C8	H15	109.3°	30.0°
C13	C9	C8	H16	131.9°	150.0°
C8	N2	C7	S1	179.3°	179.9°
C8	N2	S1	O3	20.0°	151.0°
C8	N2	C7	C6	74.1°	118.9°
C8	N2	C7	C20	105.1°	61.1°
C8	N2	S1	C14	99.9°	95.4°
C8	N2	S1	O2	139.2°	18.1°
N2	C8	H15	H16	118.3°	120.0°
O5	S2	C18	C19	56.0°	90.0°
O5	S2	C18	O4	121.8°	132.9°
O5	S2	C18	F1	119.1°	113.6°
O5	S2	O4	F1	117.4°	122.8°
O5	S2	C18	C17	123.2°	90.0°
C7	N2	S1	O3	160.7°	28.9°
N2	C7	C6	C20	179.2°	180.0°
N2	C7	C6	C5	179.4°	179.9°
N2	C7	C20	C21	179.4°	179.9°
C7	N2	S1	C14	79.4°	84.6°
C7	N2	S1	O2	41.5°	161.8°
N2	C7	C20	H10	0.6°	0.0°
N2	C7	C6	H14	0.6°	0.1°
C7	N2	C8	H15	160.0°	155.0°
C7	N2	C8	H16	41.1°	35.0°
N2	S1	O3	C14	120.5°	114.1°
N2	S1	O3	O2	120.1°	123.0°
S1	N2	C7	C6	105.2°	61.1°
S1	N2	C7	C20	75.6°	119.0°
N2	S1	C14	O2	121.3°	113.5°
N2	S1	C14	C19	98.7°	90.3°
N2	S1	C14	C15	81.1°	90.0°
S1	N2	C8	H15	19.3°	25.1°
S1	N2	C8	H16	138.2°	145.0°
O3	S1	C14	O2	119.0°	132.9°
O3	S1	C14	C19	21.1°	156.2°
O3	S1	C14	C15	159.1°	23.5°
C7	C6	C5	H14	180.0°	179.8°
C7	C6	C5	C4	0.1°	0.1°
C6	C7	C20	C21	0.2°	0.1°
C6	C7	C20	H10	179.8°	180.0°
C7	C6	C5	H13	179.9°	179.9°
C5	C6	C7	C20	0.2°	0.1°
C6	C5	C4	H13	180.0°	180.0°
C6	C5	C4	C21	0.1°	0.1°
C6	C5	C4	C3	180.0°	180.0°
C7	C20	C21	H10	180.0°	179.9°
C7	C20	C21	C4	0.0°	0.1°
C7	C20	C21	C1	180.0°	179.9°
C20	C7	C6	H14	179.8°	179.9°
C5	C4	C21	C20	0.1°	0.1°
C5	C4	C21	C3	179.9°	179.9°
C5	C4	C21	C1	179.9°	180.0°
C5	C4	C3	C2	179.9°	179.7°
C5	C4	C3	H11	0.1°	0.0°
C4	C5	C6	H14	180.0°	179.9°
C20	C21	C4	C1	180.0°	179.9°
C20	C21	C4	C3	180.0°	180.0°
C20	C21	C1	O1	0.4°	0.1°
C20	C21	C1	N1	180.0°	179.8°
S1	C14	C19	C15	179.8°	179.8°
S1	C14	C19	C18	179.8°	179.7°
S1	C14	C15	C16	179.9°	179.7°
S1	C14	C15	H5	0.1°	0.3°
S1	C14	C19	H8	0.2°	0.2°
O2	S1	C14	C19	140.1°	23.3°
O2	S1	C14	C15	40.2°	156.5°
C14	C19	C18	H8	180.0°	179.9°
C14	C19	C18	S2	179.6°	179.9°
C14	C19	C18	C17	0.5°	0.0°
C19	C14	C15	C16	0.3°	0.1°
C19	C14	C15	H5	179.7°	179.9°
C19	C18	S2	C17	179.2°	180.0°
C19	C18	S2	O4	177.7°	137.1°
C18	C19	C14	C15	0.4°	0.1°
C19	C18	C17	C16	0.5°	0.0°
C19	C18	C17	H7	179.5°	179.9°
C19	C18	S2	F1	63.1°	23.5°
C18	S2	O4	F1	120.6°	114.1°
S2	C18	C17	C16	179.6°	180.0°
S2	C18	C17	H7	0.3°	0.1°
S2	C18	C19	H8	0.4°	0.1°
O4	S2	C18	C17	1.4°	42.9°
C21	C4	C3	C2	0.0°	0.3°
C4	C21	C1	O1	179.6°	180.0°
C4	C21	C1	N1	0.0°	0.3°
C4	C21	C20	H10	180.0°	180.0°
C21	C4	C3	H11	180.0°	179.9°
C21	C4	C5	H13	179.9°	179.9°
C3	C4	C21	C1	0.0°	0.0°
C4	C3	C2	H11	180.0°	179.7°
C4	C3	C2	N1	0.1°	0.3°
C4	C3	C2	H9	179.9°	179.8°
C3	C4	C5	H13	0.0°	0.0°
C21	C1	O1	N1	179.6°	179.7°
C21	C1	N1	C2	0.1°	0.2°
C1	C21	C20	H10	0.0°	0.1°
C21	C1	N1	H12	179.9°	179.7°
C3	C2	N1	C1	0.1°	0.1°
C3	C2	N1	H9	180.0°	179.9°
C3	C2	N1	H12	179.9°	180.0°
C14	C15	C16	H5	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.0°
C14	C15	C16	H6	179.7°	180.0°
C15	C14	C19	H8	179.6°	179.9°
C18	C17	C16	C15	0.4°	0.0°
C18	C17	C16	H7	180.0°	179.9°
C18	C17	C16	H6	179.6°	180.0°
C17	C18	C19	H8	179.5°	179.9°
C17	C18	S2	F1	117.7°	156.5°
O1	C1	N1	C2	179.5°	180.0°
O1	C1	N1	H12	0.4°	0.0°
C1	N1	C2	H12	180.0°	180.0°
C1	N1	C2	H9	179.9°	180.0°
N1	C2	C3	H11	179.9°	180.0°
C15	C16	C17	H6	180.0°	180.0°
C15	C16	C17	H7	179.6°	179.9°
C17	C16	C15	H5	179.7°	180.0°
H1	C10	C11	H2	0.1°	0.3°
H3	C12	C13	H4	0.2°	0.1°
H5	C15	C16	H6	0.3°	0.0°
H6	C16	C17	H7	0.4°	0.1°
H9	C2	C3	H11	0.1°	0.1°
H9	C2	N1	H12	0.1°	0.1°
H13	C5	C6	H14	0.1°	0.1°

Release date:	2019-10-23
Definition date:	2019-08-20
Last modified:	2019-10-18
Release status:	REL
Processing site:	RCSB
Derived from:	6U09