3EI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
O1	C2	sing	1.36Å	1.36Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C2	C22	doub	1.39Å	1.39Å	Aromatic
C5	N6	sing	1.40Å	1.42Å
C5	C21	doub	1.39Å	1.41Å	Aromatic
C22	C21	sing	1.38Å	1.39Å	Aromatic
N6	C7	sing	1.39Å	1.40Å
C7	S11	sing	1.76Å	1.77Å	Aromatic
C7	N8	doub	1.30Å	1.30Å	Aromatic
S11	C10	sing	1.76Å	1.76Å	Aromatic
N8	C9	sing	1.33Å	1.33Å	Aromatic
C10	C9	doub	1.35Å	1.34Å	Aromatic
C9	C12	sing	1.48Å	1.48Å
C19	N20	sing	1.36Å	1.38Å	Aromatic
C19	C18	doub	1.35Å	1.35Å	Aromatic
C12	N20	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.36Å	1.37Å	Aromatic
N20	C15	sing	1.37Å	1.38Å	Aromatic
C18	C17	sing	1.40Å	1.41Å	Aromatic
C13	N14	sing	1.33Å	1.33Å	Aromatic
C15	N14	doub	1.33Å	1.33Å	Aromatic
C15	C16	sing	1.41Å	1.41Å	Aromatic
C17	C16	doub	1.36Å	1.37Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C18	H5	sing	1.08Å	1.08Å
C19	H6	sing	1.08Å	1.08Å
C21	H7	sing	1.08Å	1.08Å
O1	H8	sing	0.97Å	0.95Å
N6	H9	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	120.3°	120.0°
C3	C4	C5	121.1°	119.9°
C4	C3	H1	119.9°	120.0°
C3	C4	H2	119.4°	120.0°
C3	C2	O1	119.6°	120.0°
C3	C2	C22	119.4°	120.0°
C2	C3	H1	119.8°	120.0°
O1	C2	C22	121.0°	120.0°
C2	O1	H8	109.5°	114.0°
C4	C5	N6	117.1°	120.0°
C4	C5	C21	118.1°	120.0°
C5	C4	H2	119.5°	120.1°
C2	C22	C21	120.4°	120.0°
C2	C22	H12	119.8°	120.0°
N6	C5	C21	124.8°	120.0°
C5	N6	C7	126.2°	120.0°
C5	N6	H9	116.9°	120.0°
C5	C21	C22	120.7°	120.0°
C5	C21	H7	119.6°	120.0°
C22	C21	H7	119.6°	120.0°
C21	C22	H12	119.8°	120.0°
N6	C7	S11	123.8°	125.3°
N6	C7	N8	127.5°	125.2°
C7	N6	H9	116.9°	120.0°
S11	C7	N8	108.7°	109.5°
C7	S11	C10	90.5°	90.1°
C7	N8	C9	117.3°	116.8°
S11	C10	C9	108.2°	108.3°
S11	C10	H10	125.9°	125.8°
N8	C9	C10	115.3°	115.3°
N8	C9	C12	123.2°	122.4°
C10	C9	C12	121.5°	122.4°
C9	C10	H10	125.9°	125.9°
C9	C12	N20	127.7°	126.5°
C9	C12	C13	125.0°	126.6°
N20	C19	C18	120.4°	120.6°
C19	N20	C12	133.0°	132.7°
C19	N20	C15	120.9°	120.4°
N20	C19	H6	119.8°	119.7°
C19	C18	C17	119.8°	120.3°
C19	C18	H5	120.1°	119.9°
C18	C19	H6	119.8°	119.7°
N20	C12	C13	107.3°	106.9°
C12	N20	C15	106.1°	106.9°
C12	C13	N14	108.5°	108.5°
C12	C13	H11	125.7°	125.7°
N20	C15	N14	108.5°	108.3°
N20	C15	C16	119.2°	119.6°
C18	C17	C16	120.5°	119.7°
C18	C17	H4	119.8°	120.1°
C17	C18	H5	120.1°	119.9°
C13	N14	C15	109.6°	109.4°
N14	C13	H11	125.8°	125.7°
N14	C15	C16	132.3°	132.2°
C15	C16	C17	119.1°	119.4°
C15	C16	H3	120.4°	120.3°
C17	C16	H3	120.5°	120.3°
C16	C17	H4	119.8°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H1	180.0°	180.0°
C4	C3	C2	O1	179.8°	179.8°
C3	C4	C5	H2	180.0°	179.9°
C4	C3	C2	C22	0.1°	0.0°
C3	C4	C5	N6	179.8°	179.9°
C3	C4	C5	C21	0.9°	0.1°
C3	C2	O1	C22	179.7°	179.8°
C2	C3	C4	C5	0.4°	0.0°
C3	C2	C22	C21	0.1°	0.0°
C2	C3	C4	H2	179.6°	180.0°
C3	C2	O1	H8	180.0°	90.2°
C3	C2	C22	H12	179.9°	180.0°
O1	C2	C22	C21	179.8°	179.8°
O1	C2	C3	H1	0.2°	0.3°
O1	C2	C22	H12	0.2°	0.2°
C4	C5	N6	C21	178.8°	180.0°
C4	C5	C21	C22	0.8°	0.1°
C4	C5	N6	C7	169.6°	35.0°
C5	C4	C3	H1	179.6°	180.0°
C4	C5	C21	H7	179.2°	179.9°
C4	C5	N6	H9	10.4°	145.0°
C2	C22	C21	C5	0.3°	0.0°
C2	C22	C21	H12	180.0°	180.0°
C22	C2	C3	H1	179.9°	179.9°
C2	C22	C21	H7	179.7°	179.9°
C22	C2	O1	H8	0.3°	90.0°
N6	C5	C21	C22	179.6°	179.9°
C5	N6	C7	H9	180.0°	180.0°
C5	N6	C7	S11	151.7°	5.6°
C5	N6	C7	N8	30.3°	174.1°
N6	C5	C4	H2	0.2°	0.0°
N6	C5	C21	H7	0.4°	0.1°
C5	C21	C22	H7	180.0°	179.9°
C21	C5	N6	C7	11.6°	145.0°
C21	C5	C4	H2	179.1°	180.0°
C21	C5	N6	H9	168.4°	35.0°
C5	C21	C22	H12	179.7°	179.9°
N6	C7	S11	N8	178.4°	179.7°
N6	C7	S11	C10	179.2°	179.7°
N6	C7	N8	C9	179.5°	179.7°
S11	C7	N8	C9	1.2°	0.0°
C7	S11	C10	C9	0.3°	0.0°
S11	C7	N6	H9	28.3°	174.4°
C7	S11	C10	H10	179.7°	179.9°
N8	C7	S11	C10	0.8°	0.0°
C7	N8	C9	C10	1.0°	0.0°
C7	N8	C9	C12	179.2°	180.0°
N8	C7	N6	H9	149.7°	6.0°
S11	C10	C9	N8	0.3°	0.0°
S11	C10	C9	H10	180.0°	179.9°
S11	C10	C9	C12	179.9°	180.0°
N8	C9	C10	C12	179.8°	180.0°
N8	C9	C12	N20	35.3°	174.3°
N8	C9	C12	C13	144.4°	6.0°
N8	C9	C10	H10	179.7°	180.0°
C10	C9	C12	N20	144.5°	5.7°
C10	C9	C12	C13	35.8°	174.0°
C9	C12	N20	C19	0.1°	0.2°
C9	C12	N20	C13	179.8°	179.8°
C9	C12	N20	C15	179.9°	179.7°
C9	C12	C13	N14	180.0°	179.7°
C12	C9	C10	H10	0.1°	0.0°
C9	C12	C13	H11	0.0°	0.3°
N20	C19	C18	H6	180.0°	179.9°
C19	N20	C12	C15	180.0°	180.0°
C19	N20	C12	C13	179.8°	180.0°
N20	C19	C18	C17	0.1°	0.1°
C19	N20	C15	N14	180.0°	180.0°
C19	N20	C15	C16	0.0°	0.0°
N20	C19	C18	H5	179.9°	180.0°
C18	C19	N20	C12	180.0°	179.9°
C18	C19	N20	C15	0.1°	0.1°
C19	C18	C17	H5	180.0°	180.0°
C19	C18	C17	C16	0.1°	0.0°
C19	C18	C17	H4	179.9°	180.0°
N20	C12	C13	N14	0.2°	0.0°
C12	N20	C15	N14	0.1°	0.0°
C12	N20	C15	C16	180.0°	180.0°
C12	N20	C19	H6	0.0°	0.0°
N20	C12	C13	H11	179.8°	180.0°
C13	C12	N20	C15	0.2°	0.0°
C12	C13	N14	H11	180.0°	180.0°
C12	C13	N14	C15	0.2°	0.0°
N20	C15	N14	C13	0.1°	0.0°
N20	C15	N14	C16	179.9°	180.0°
N20	C15	C16	C17	0.0°	0.0°
N20	C15	C16	H3	180.0°	179.9°
C15	N20	C19	H6	179.9°	179.9°
C18	C17	C16	C15	0.0°	0.0°
C18	C17	C16	H4	180.0°	180.0°
C18	C17	C16	H3	180.0°	180.0°
C17	C18	C19	H6	179.9°	180.0°
C13	N14	C15	C16	179.9°	180.0°
N14	C15	C16	C17	179.9°	180.0°
N14	C15	C16	H3	0.1°	0.1°
C15	N14	C13	H11	179.8°	180.0°
C15	C16	C17	H3	180.0°	180.0°
C15	C16	C17	H4	180.0°	180.0°
C16	C17	C18	H5	179.9°	180.0°
H1	C3	C4	H2	0.4°	0.1°
H3	C16	C17	H4	0.0°	0.1°
H4	C17	C18	H5	0.1°	0.0°
H5	C18	C19	H6	0.1°	0.1°
H7	C21	C22	H12	0.3°	0.1°

Release date:	2022-07-13
Definition date:	2021-06-24
Last modified:	2022-07-08
Release status:	REL
Processing site:	PDBE
Derived from:	7OY0