I4X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
S1	C8	sing	1.77Å	1.77Å	Aromatic
S1	C10	sing	1.77Å	1.74Å	Aromatic
C3	C2	sing	1.53Å	1.53Å
C9	C8	doub	1.39Å	1.40Å	Aromatic
C9	C4	sing	1.38Å	1.39Å	Aromatic
C2	C4	sing	1.51Å	1.53Å
C8	C7	sing	1.39Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
C10	N1	doub	1.31Å	1.31Å	Aromatic
C10	N3	sing	1.36Å	1.38Å	Aromatic
N1	N2	sing	1.29Å	1.41Å	Aromatic
C7	N3	sing	1.40Å	1.41Å	Aromatic
C7	C6	doub	1.40Å	1.38Å	Aromatic
N3	C11	sing	1.38Å	1.36Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
N2	C11	doub	1.30Å	1.30Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	109.9°	109.5°
C1	C2	C4	112.7°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.5°
C1	C2	H11	107.1°	109.5°
C8	S1	C10	88.1°	94.8°
S1	C8	C9	126.6°	132.2°
S1	C8	C7	113.5°	106.3°
S1	C10	N1	135.3°	144.9°
S1	C10	N3	115.0°	106.8°
C3	C2	C4	112.7°	109.5°
C2	C3	H5	109.5°	109.5°
C2	C3	H6	109.5°	109.5°
C2	C3	H7	109.4°	109.4°
C3	C2	H11	107.1°	109.4°
C8	C9	C4	120.2°	119.9°
C9	C8	C7	119.9°	121.5°
C8	C9	H4	119.9°	120.1°
C9	C4	C2	122.0°	120.3°
C9	C4	C5	118.6°	119.5°
C4	C9	H4	119.9°	120.1°
C2	C4	C5	119.4°	120.2°
C4	C2	H11	107.1°	109.5°
C8	C7	N3	111.1°	115.2°
C8	C7	C6	120.4°	117.7°
C4	C5	C6	122.1°	120.8°
C4	C5	H1	119.0°	119.6°
N1	C10	N3	109.6°	108.3°
C10	N1	N2	106.4°	109.5°
C10	N3	C7	112.3°	116.9°
C10	N3	C11	106.3°	104.6°
N1	N2	C11	108.5°	110.1°
N3	C7	C6	128.4°	127.1°
C7	N3	C11	141.4°	138.5°
C7	C6	C5	118.7°	120.7°
C7	C6	H2	120.6°	119.7°
N3	C11	N2	109.2°	107.6°
N3	C11	H3	125.4°	126.2°
C6	C5	H1	119.0°	119.6°
C5	C6	H2	120.6°	119.7°
N2	C11	H3	125.4°	126.2°
H5	C3	H6	109.5°	109.5°
H5	C3	H7	109.5°	109.5°
H6	C3	H7	109.5°	109.5°
H8	C1	H9	109.4°	109.5°
H8	C1	H10	109.5°	109.4°
H9	C1	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	126.6°	120.0°
C1	C2	C3	H11	116.0°	120.0°
C1	C2	C4	C9	59.5°	120.3°
C1	C2	C4	H11	117.5°	120.0°
C1	C2	C4	C5	120.2°	60.0°
C1	C2	C3	H5	180.0°	60.0°
C1	C2	C3	H6	60.0°	180.0°
C1	C2	C3	H7	60.0°	60.0°
C2	C1	H8	H9	120.0°	120.0°
C2	C1	H8	H10	120.0°	120.0°
C2	C1	H9	H10	120.0°	120.0°
S1	C8	C9	C7	179.7°	179.9°
S1	C8	C9	C4	179.9°	179.9°
C8	S1	C10	N1	179.9°	180.0°
C8	S1	C10	N3	1.5°	0.0°
S1	C8	C7	N3	0.6°	0.0°
S1	C8	C7	C6	179.8°	179.9°
S1	C8	C9	H4	0.1°	0.1°
C10	S1	C8	C9	179.1°	179.9°
C10	S1	C8	C7	1.2°	0.0°
S1	C10	N1	N3	178.4°	179.9°
S1	C10	N1	N2	178.9°	180.0°
S1	C10	N3	C7	1.5°	0.0°
S1	C10	N3	C11	179.3°	180.0°
C3	C2	C4	C9	65.5°	119.7°
C3	C2	C4	H11	117.5°	120.0°
C3	C2	C4	C5	114.8°	60.0°
C2	C3	H5	H6	120.0°	120.0°
C2	C3	H5	H7	120.0°	120.0°
C2	C3	H6	H7	120.0°	120.0°
C3	C2	C1	H8	180.0°	60.0°
C3	C2	C1	H9	60.0°	179.9°
C3	C2	C1	H10	60.0°	60.0°
C8	C9	C4	H4	180.0°	180.0°
C8	C9	C4	C2	180.0°	179.7°
C8	C9	C4	C5	0.3°	0.0°
C9	C8	C7	N3	179.7°	180.0°
C9	C8	C7	C6	0.5°	0.0°
C9	C4	C2	C5	179.7°	179.7°
C4	C9	C8	C7	0.4°	0.0°
C9	C4	C5	C6	0.3°	0.1°
C9	C4	C5	H1	179.7°	180.0°
C9	C4	C2	H11	177.0°	0.2°
C2	C4	C5	C6	179.9°	179.8°
C2	C4	C5	H1	0.1°	0.3°
C2	C4	C9	H4	0.0°	0.2°
C4	C2	C3	H5	53.4°	180.0°
C4	C2	C3	H6	173.4°	60.0°
C4	C2	C3	H7	66.6°	60.0°
C4	C2	C1	H8	53.4°	60.0°
C4	C2	C1	H9	66.6°	60.1°
C4	C2	C1	H10	173.4°	180.0°
C8	C7	N3	C10	0.6°	0.0°
C8	C7	N3	C6	179.1°	180.0°
C8	C7	N3	C11	179.3°	179.9°
C8	C7	C6	C5	0.5°	0.0°
C8	C7	C6	H2	179.5°	180.0°
C7	C8	C9	H4	179.6°	180.0°
C4	C5	C6	C7	0.5°	0.1°
C4	C5	C6	H1	180.0°	179.9°
C4	C5	C6	H2	179.5°	180.0°
C5	C4	C9	H4	179.7°	179.9°
C5	C4	C2	H11	2.7°	179.9°
N1	C10	N3	C7	179.7°	180.0°
N1	C10	N3	C11	0.6°	0.1°
C10	N1	N2	C11	0.3°	0.0°
N3	C10	N1	N2	0.5°	0.1°
C10	N3	C7	C11	178.7°	179.9°
C10	N3	C7	C6	178.5°	179.9°
C10	N3	C11	N2	0.3°	0.0°
C10	N3	C11	H3	179.7°	180.0°
N1	N2	C11	N3	0.0°	0.0°
N1	N2	C11	H3	180.0°	180.0°
N3	C7	C6	C5	179.6°	180.0°
C7	N3	C11	N2	179.1°	179.9°
N3	C7	C6	H2	0.4°	0.1°
C7	N3	C11	H3	1.0°	0.1°
C6	C7	N3	C11	0.1°	0.0°
C7	C6	C5	H2	180.0°	179.9°
C7	C6	C5	H1	179.5°	180.0°
N3	C11	N2	H3	180.0°	180.0°
H1	C5	C6	H2	0.5°	0.1°
H5	C3	H6	H7	120.0°	120.0°
H5	C3	C2	H11	64.0°	60.0°
H6	C3	C2	H11	56.0°	60.0°
H7	C3	C2	H11	176.0°	180.0°
H8	C1	H9	H10	120.0°	120.0°
H8	C1	C2	H11	64.1°	179.9°
H9	C1	C2	H11	176.0°	60.0°
H10	C1	C2	H11	56.0°	60.0°

Release date:	2023-01-25
Definition date:	2022-02-11
Last modified:	2023-01-20
Release status:	REL
Processing site:	PDBE
Derived from:	7R5D