E9I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C8	doub	1.21Å	1.24Å
N1	C8	sing	1.35Å	1.32Å
C8	C2	sing	1.51Å	1.55Å
C5	C7	doub	1.38Å	1.38Å	Aromatic
C5	C1	sing	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.39Å	1.38Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C1	C3	doub	1.38Å	1.39Å	Aromatic
C6	O2	sing	1.36Å	1.37Å
C6	C4	doub	1.39Å	1.41Å	Aromatic
O2	C10	sing	1.43Å	1.43Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	O1	sing	1.36Å	1.37Å
O1	C9	sing	1.43Å	1.43Å
N1	H12	sing	0.97Å	1.00Å
N1	H13	sing	0.97Å	1.00Å
C7	H5	sing	1.08Å	1.08Å
C9	H8	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C8	N1	123.1°	120.0°
O3	C8	C2	121.1°	120.0°
N1	C8	C2	115.8°	120.0°
C8	N1	H12	120.0°	120.0°
C8	N1	H13	120.0°	120.0°
C8	C2	C1	110.1°	109.5°
C8	C2	H2	109.3°	109.5°
C8	C2	H1	109.3°	109.5°
C7	C5	C1	121.3°	120.1°
C5	C7	C6	119.8°	120.1°
C5	C7	H5	120.1°	120.0°
C7	C5	H4	119.3°	120.0°
C5	C1	C2	120.7°	119.9°
C5	C1	C3	118.9°	120.2°
C1	C5	H4	119.3°	119.9°
C7	C6	O2	124.5°	120.1°
C7	C6	C4	119.7°	119.8°
C6	C7	H5	120.1°	120.0°
C2	C1	C3	120.4°	119.9°
C1	C2	H2	109.3°	109.4°
C1	C2	H1	109.3°	109.4°
C1	C3	C4	120.5°	120.0°
C1	C3	H3	119.7°	120.0°
O2	C6	C4	115.8°	120.1°
C6	O2	C10	117.6°	117.0°
C6	C4	C3	119.8°	119.9°
C6	C4	O1	115.6°	120.0°
O2	C10	H11	109.5°	109.4°
O2	C10	H9	109.5°	109.4°
O2	C10	H10	109.5°	109.5°
C3	C4	O1	124.5°	120.1°
C4	C3	H3	119.7°	120.1°
C4	O1	C9	117.9°	117.0°
O1	C9	H8	109.5°	109.5°
O1	C9	H6	109.4°	109.5°
O1	C9	H7	109.5°	109.5°
H12	N1	H13	120.0°	119.9°
H8	C9	H6	109.5°	109.5°
H8	C9	H7	109.5°	109.4°
H6	C9	H7	109.5°	109.4°
H2	C2	H1	109.5°	109.5°
H11	C10	H9	109.5°	109.5°
H11	C10	H10	109.5°	109.5°
H9	C10	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C8	N1	C2	179.5°	180.0°
O3	C8	C2	C1	73.6°	0.0°
O3	C8	N1	H12	0.0°	180.0°
O3	C8	N1	H13	180.0°	0.2°
O3	C8	C2	H2	46.5°	120.0°
O3	C8	C2	H1	166.4°	120.0°
N1	C8	C2	C1	106.9°	180.0°
C8	N1	H12	H13	180.0°	179.8°
N1	C8	C2	H2	133.0°	60.0°
N1	C8	C2	H1	13.2°	60.0°
C8	C2	C1	C5	70.7°	89.2°
C8	C2	C1	H2	120.1°	120.0°
C8	C2	C1	H1	120.1°	120.0°
C8	C2	C1	C3	106.1°	90.0°
C2	C8	N1	H12	179.6°	0.0°
C2	C8	N1	H13	0.5°	179.8°
C8	C2	H2	H1	119.7°	120.1°
C7	C5	C1	H4	180.0°	179.9°
C5	C7	C6	H5	180.0°	179.8°
C7	C5	C1	C2	175.6°	179.7°
C7	C5	C1	C3	1.3°	0.5°
C5	C7	C6	O2	179.1°	179.7°
C5	C7	C6	C4	0.1°	0.2°
C1	C5	C7	C6	0.3°	0.0°
C5	C1	C2	C3	176.8°	179.2°
C5	C1	C3	C4	1.9°	0.8°
C1	C5	C7	H5	179.7°	179.8°
C5	C1	C3	H3	178.1°	180.0°
C5	C1	C2	H2	49.4°	150.8°
C5	C1	C2	H1	169.2°	30.8°
C7	C6	O2	C4	179.3°	180.0°
C7	C6	O2	C10	49.1°	0.0°
C7	C6	C4	C3	0.5°	0.0°
C7	C6	C4	O1	175.8°	180.0°
C6	C7	C5	H4	179.7°	179.9°
C2	C1	C3	C4	175.0°	180.0°
C2	C1	C5	H4	4.4°	0.3°
C2	C1	C3	H3	5.0°	0.8°
C1	C2	H2	H1	119.7°	119.9°
C1	C3	C4	C6	1.5°	0.6°
C1	C3	C4	H3	180.0°	179.2°
C1	C3	C4	O1	174.5°	179.4°
C3	C1	C5	H4	178.7°	179.4°
C3	C1	C2	H2	133.7°	30.0°
C3	C1	C2	H1	13.9°	150.0°
O2	C6	C4	C3	179.8°	180.0°
O2	C6	C4	O1	3.5°	0.0°
O2	C6	C7	H5	0.9°	0.0°
C6	O2	C10	H11	180.0°	60.0°
C6	O2	C10	H9	60.0°	60.0°
C6	O2	C10	H10	60.0°	180.0°
C4	C6	O2	C10	131.7°	180.0°
C6	C4	C3	O1	176.0°	180.0°
C6	C4	O1	C9	81.0°	180.0°
C4	C6	C7	H5	179.9°	180.0°
C6	C4	C3	H3	178.5°	179.8°
O2	C10	H11	H9	120.0°	119.9°
O2	C10	H11	H10	120.0°	120.0°
O2	C10	H9	H10	120.0°	120.0°
C3	C4	O1	C9	102.9°	0.0°
C4	O1	C9	H8	180.0°	180.0°
C4	O1	C9	H6	60.0°	60.0°
C4	O1	C9	H7	60.0°	60.0°
O1	C4	C3	H3	5.5°	0.2°
O1	C9	H8	H6	120.0°	120.1°
O1	C9	H8	H7	120.1°	120.0°
O1	C9	H6	H7	120.0°	120.0°
H5	C7	C5	H4	0.3°	0.3°
H8	C9	H6	H7	120.0°	119.9°
H11	C10	H9	H10	120.0°	120.1°

Release date:	2022-12-28
Definition date:	2022-01-04
Last modified:	2022-12-23
Release status:	REL
Processing site:	PDBE
Derived from:	7QLQ