3IR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.20Å
C1	N1	sing	1.35Å	1.48Å
C1	C5	sing	1.51Å	1.59Å
N1	C2	sing	1.39Å	1.47Å
C7	C5	sing	1.53Å	1.62Å
C7	C8	sing	1.51Å	1.54Å
C7	C6	sing	1.53Å	1.48Å
C9	C8	doub	1.38Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.41Å	Aromatic
C5	C6	sing	1.53Å	1.53Å
C8	C13	sing	1.38Å	1.43Å	Aromatic
C2	S1	sing	1.71Å	1.82Å	Aromatic
C2	N2	doub	1.30Å	1.35Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
S1	C4	sing	1.76Å	1.69Å	Aromatic
C13	C12	doub	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
N2	C3	sing	1.32Å	1.43Å	Aromatic
C4	C3	doub	1.33Å	1.36Å	Aromatic
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.08Å	1.08Å
N1	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	117.5°	120.0°
O1	C1	C5	119.2°	120.0°
N1	C1	C5	123.2°	120.0°
C1	N1	C2	125.9°	120.0°
C1	N1	H1	117.1°	120.0°
C1	C5	C7	126.1°	117.5°
C1	C5	C6	119.1°	117.5°
C1	C5	H4	114.2°	115.5°
N1	C2	S1	119.4°	125.0°
N1	C2	N2	130.4°	124.9°
C2	N1	H1	117.1°	120.0°
C5	C7	C8	128.4°	117.5°
C5	C7	C6	58.9°	60.0°
C7	C5	C6	55.9°	60.0°
C7	C5	H4	113.7°	117.5°
C5	C7	H7	110.7°	117.4°
C8	C7	C6	124.3°	117.6°
C7	C8	C9	127.5°	120.0°
C7	C8	C13	118.8°	120.1°
C8	C7	H7	111.8°	115.6°
C7	C6	C5	65.1°	60.0°
C7	C6	H5	119.1°	117.5°
C7	C6	H6	119.1°	117.5°
C6	C7	H7	112.8°	117.5°
C8	C9	C10	123.2°	120.0°
C9	C8	C13	113.7°	120.0°
C8	C9	H8	118.4°	120.0°
C9	C10	C11	121.5°	120.0°
C9	C10	H9	119.3°	120.0°
C10	C9	H8	118.4°	120.0°
C6	C5	H4	115.2°	117.5°
C5	C6	H5	119.1°	117.5°
C5	C6	H6	119.1°	117.5°
C8	C13	C12	123.9°	120.0°
C8	C13	H12	118.1°	119.9°
S1	C2	N2	110.1°	110.1°
C2	S1	C4	91.5°	90.4°
C2	N2	C3	111.2°	116.9°
C10	C11	C12	117.5°	120.0°
C11	C10	H9	119.2°	120.0°
C10	C11	H10	121.2°	120.0°
S1	C4	C3	111.3°	108.1°
S1	C4	H3	124.4°	126.0°
C13	C12	C11	120.3°	120.0°
C13	C12	H11	119.9°	120.0°
C12	C13	H12	118.0°	120.1°
C12	C11	H10	121.2°	120.0°
C11	C12	H11	119.9°	120.0°
N2	C3	C4	115.9°	114.5°
N2	C3	H2	122.1°	122.7°
C4	C3	H2	122.0°	122.8°
C3	C4	H3	124.3°	125.9°
H5	C6	H6	109.5°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C5	178.4°	179.6°
O1	C1	N1	C2	179.9°	0.4°
O1	C1	C5	C7	34.7°	0.3°
O1	C1	C5	C6	32.5°	68.3°
O1	C1	C5	H4	174.3°	146.0°
O1	C1	N1	H1	0.1°	179.7°
C1	N1	C2	H1	180.0°	179.9°
N1	C1	C5	C7	147.0°	180.0°
N1	C1	C5	C6	145.9°	111.3°
C1	N1	C2	S1	49.1°	180.0°
C1	N1	C2	N2	130.4°	0.2°
N1	C1	C5	H4	4.1°	34.3°
C5	C1	N1	C2	1.5°	180.0°
C1	C5	C7	C6	103.5°	107.5°
C1	C5	C7	H4	151.2°	145.0°
C1	C5	C7	C8	145.3°	144.9°
C1	C5	C6	H4	141.4°	145.0°
C1	C5	C6	H5	133.2°	0.0°
C1	C5	C6	H6	5.2°	145.0°
C1	C5	C7	H7	1.4°	0.0°
C5	C1	N1	H1	178.5°	0.1°
N1	C2	S1	N2	179.6°	179.8°
N1	C2	S1	C4	179.8°	179.8°
N1	C2	N2	C3	179.6°	179.8°
C5	C7	C8	C6	75.2°	68.6°
C5	C7	C8	H7	143.6°	145.6°
C5	C7	C6	H7	101.3°	107.4°
C5	C7	C8	C9	164.2°	59.8°
C7	C5	C6	H4	102.6°	107.5°
C5	C7	C8	C13	13.7°	120.0°
C5	C7	C6	H5	110.8°	107.5°
C5	C7	C6	H6	110.9°	107.5°
C8	C7	C6	H7	140.9°	145.1°
C7	C8	C9	C13	178.0°	179.8°
C7	C8	C9	C10	179.4°	179.7°
C7	C8	C13	C12	179.6°	180.0°
C8	C7	C5	H4	5.9°	0.1°
C7	C8	C13	H12	0.4°	0.1°
C8	C7	C6	H5	7.0°	145.0°
C8	C7	C6	H6	131.3°	0.0°
C7	C8	C9	H8	0.6°	0.0°
C6	C7	C8	C9	89.0°	8.8°
C6	C7	C8	C13	88.9°	171.3°
C7	C6	H5	H6	141.9°	145.7°
C8	C9	C10	H8	180.0°	179.7°
C8	C9	C10	C11	0.8°	0.6°
C9	C8	C13	C12	1.4°	0.2°
C8	C9	C10	H9	179.2°	179.7°
C9	C8	C13	H12	178.6°	179.8°
C9	C8	C7	H7	52.2°	154.6°
C10	C9	C8	C13	1.4°	0.5°
C9	C10	C11	H9	180.0°	179.7°
C9	C10	C11	C12	0.1°	0.3°
C9	C10	C11	H10	180.0°	179.7°
C5	C6	H5	H6	142.0°	145.6°
C8	C13	C12	H12	180.0°	180.0°
C8	C13	C12	C11	0.7°	0.0°
C8	C13	C12	H11	179.3°	180.0°
C13	C8	C7	H7	129.9°	25.6°
C13	C8	C9	H8	178.6°	179.8°
S1	C2	N2	C3	0.0°	0.0°
C2	S1	C4	C3	0.3°	0.0°
C2	S1	C4	H3	179.7°	179.9°
S1	C2	N1	H1	130.9°	0.1°
N2	C2	S1	C4	0.2°	0.0°
C2	N2	C3	C4	0.2°	0.0°
C2	N2	C3	H2	179.8°	180.0°
N2	C2	N1	H1	49.6°	179.7°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	H10	180.0°	179.9°
C10	C11	C12	H11	180.0°	179.9°
C11	C10	C9	H8	179.2°	179.7°
S1	C4	C3	N2	0.3°	0.0°
S1	C4	C3	H3	180.0°	179.9°
S1	C4	C3	H2	179.7°	180.0°
C13	C12	C11	H11	180.0°	179.9°
C13	C12	C11	H10	180.0°	179.9°
C12	C11	C10	H9	180.0°	180.0°
C11	C12	C13	H12	179.2°	180.0°
N2	C3	C4	H2	180.0°	180.0°
N2	C3	C4	H3	179.7°	179.9°
H2	C3	C4	H3	0.3°	0.1°
H4	C5	C6	H5	8.2°	145.0°
H4	C5	C6	H6	146.5°	0.0°
H4	C5	C7	H7	149.8°	145.0°
H9	C10	C11	H10	0.0°	0.1°
H9	C10	C9	H8	0.8°	0.1°
H10	C11	C12	H11	0.0°	0.0°
H11	C12	C13	H12	0.7°	0.0°
H5	C6	C7	H7	147.9°	0.1°
H6	C6	C7	H7	9.6°	145.1°

Release date:	2021-12-08
Definition date:	2021-06-25
Last modified:	2021-12-03
Release status:	REL
Processing site:	PDBE
Derived from:	7OZ5