IN9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	S1	sing	1.79Å	1.71Å	Aromatic
C1	N1	doub	1.32Å	1.30Å	Aromatic
C1	N3	sing	1.39Å	1.46Å
C2	S1	sing	1.79Å	1.70Å	Aromatic
C2	N2	doub	1.32Å	1.34Å	Aromatic
C2	S2	sing	1.76Å	1.81Å
C3	N3	sing	1.35Å	1.34Å
C3	O1	doub	1.21Å	1.37Å
C3	N4	sing	1.35Å	1.43Å
C7	C9	sing	1.51Å	1.50Å
C7	C5	sing	1.53Å	1.55Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
C8	C9	doub	1.38Å	1.36Å	Aromatic
C8	C13	sing	1.39Å	1.38Å	Aromatic
C8	F8	sing	1.35Å	1.38Å
C9	C10	sing	1.38Å	1.37Å	Aromatic
C10	C11	doub	1.39Å	1.37Å	Aromatic
C10	F10	sing	1.35Å	1.36Å
C11	C12	sing	1.38Å	1.36Å	Aromatic
C11	F11	sing	1.35Å	1.37Å
C12	C13	doub	1.39Å	1.36Å	Aromatic
C12	F12	sing	1.35Å	1.37Å
C13	F13	sing	1.35Å	1.39Å
C14	N5	sing	1.46Å	1.49Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.12Å
C14	H143	sing	1.09Å	1.11Å
N1	N2	sing	1.38Å	1.40Å	Aromatic
N3	HN3	sing	0.97Å	1.02Å
S2	HS2	sing	1.34Å	0.95Å
N4	C5	sing	1.46Å	1.45Å
N4	HN4	sing	0.97Å	1.02Å
C5	C6	sing	1.51Å	1.48Å
C5	H5	sing	1.09Å	1.11Å
C6	O2	doub	1.21Å	1.22Å
C6	N5	sing	1.35Å	1.43Å
N5	HN5	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C1	N1	115.3°	101.4°
S1	C1	N3	127.7°	129.3°
C1	S1	C2	89.3°	97.6°
N1	C1	N3	116.9°	129.4°
C1	N1	N2	109.8°	119.9°
C1	N3	C3	127.3°	120.0°
C1	N3	HN3	106.0°	120.0°
S1	C2	N2	111.2°	101.3°
S1	C2	S2	128.2°	129.4°
N2	C2	S2	120.6°	129.3°
C2	N2	N1	114.5°	119.8°
C2	S2	HS2	128.2°	100.0°
N3	C3	O1	119.7°	120.0°
N3	C3	N4	117.1°	120.0°
C3	N3	HN3	105.9°	120.0°
O1	C3	N4	123.0°	120.0°
C3	N4	C5	119.8°	120.0°
C3	N4	HN4	119.4°	120.0°
C9	C7	C5	112.1°	109.5°
C9	C7	H71	111.2°	109.5°
C9	C7	H72	111.2°	109.5°
C7	C9	C8	120.1°	119.9°
C7	C9	C10	119.0°	119.9°
C5	C7	H71	111.3°	109.4°
C5	C7	H72	111.3°	109.5°
C7	C5	N4	108.9°	109.5°
C7	C5	C6	109.3°	109.5°
C7	C5	H5	108.6°	109.4°
H71	C7	H72	99.0°	109.4°
C9	C8	C13	119.3°	120.0°
C9	C8	F8	123.6°	120.0°
C8	C9	C10	120.8°	120.1°
C13	C8	F8	117.0°	120.0°
C8	C13	C12	119.7°	119.9°
C8	C13	F13	120.6°	120.0°
C9	C10	C11	119.4°	119.9°
C9	C10	F10	121.7°	120.1°
C11	C10	F10	118.8°	120.0°
C10	C11	C12	120.1°	120.0°
C10	C11	F11	122.1°	119.9°
C12	C11	F11	117.9°	120.0°
C11	C12	C13	120.5°	120.0°
C11	C12	F12	120.2°	120.1°
C13	C12	F12	119.2°	119.9°
C12	C13	F13	119.5°	120.0°
N5	C14	H141	114.1°	109.4°
N5	C14	H142	110.5°	109.5°
N5	C14	H143	110.5°	109.5°
C14	N5	C6	114.1°	120.0°
C14	N5	HN5	124.6°	120.0°
H141	C14	H142	110.5°	109.5°
H141	C14	H143	110.6°	109.5°
H142	C14	H143	99.7°	109.5°
C5	N4	HN4	120.7°	120.0°
N4	C5	C6	105.2°	109.5°
N4	C5	H5	112.6°	109.4°
C6	C5	H5	112.1°	109.5°
C5	C6	O2	118.7°	120.0°
C5	C6	N5	118.6°	120.1°
O2	C6	N5	122.5°	120.0°
C6	N5	HN5	121.3°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C1	N1	N3	175.9°	179.7°
C1	S1	C2	N2	0.0°	0.0°
C1	S1	C2	S2	178.7°	179.9°
S1	C1	N3	C3	12.7°	180.0°
S1	C1	N1	N2	0.7°	0.4°
S1	C1	N3	HN3	112.6°	0.1°
N1	C1	S1	C2	0.4°	0.3°
C1	N1	N2	C2	0.7°	0.5°
N1	C1	N3	C3	172.0°	0.4°
N1	C1	N3	HN3	62.7°	179.7°
N3	C1	S1	C2	175.0°	179.9°
C1	N3	C3	HN3	125.3°	179.9°
C1	N3	C3	O1	0.2°	0.0°
C1	N3	C3	N4	175.3°	179.9°
N3	C1	N1	N2	175.2°	179.9°
S1	C2	N2	S2	178.8°	179.9°
S1	C2	N2	N1	0.4°	0.2°
S1	C2	S2	HS2	179.9°	180.0°
N2	C2	S2	HS2	1.4°	0.1°
S2	C2	N2	N1	178.4°	179.7°
N3	C3	O1	N4	174.8°	180.0°
N3	C3	N4	C5	171.1°	180.0°
N3	C3	N4	HN4	8.8°	0.1°
O1	C3	N3	HN3	125.4°	180.0°
O1	C3	N4	C5	3.8°	0.0°
O1	C3	N4	HN4	176.2°	180.0°
C3	N4	C5	C7	106.1°	149.9°
N4	C3	N3	HN3	59.4°	0.0°
C3	N4	C5	HN4	180.0°	179.9°
C3	N4	C5	C6	136.9°	90.0°
C3	N4	C5	H5	14.4°	30.0°
C9	C7	C5	H71	125.3°	120.0°
C9	C7	C5	H72	125.3°	120.1°
C9	C7	H71	H72	117.1°	120.0°
C7	C9	C8	C10	176.0°	179.7°
C7	C9	C8	C13	178.8°	180.0°
C7	C9	C8	F8	1.7°	0.0°
C7	C9	C10	C11	179.7°	179.7°
C7	C9	C10	F10	3.6°	0.3°
C9	C7	C5	N4	68.4°	59.9°
C9	C7	C5	C6	177.2°	180.0°
C9	C7	C5	H5	54.6°	60.0°
C5	C7	H71	H72	117.1°	120.0°
C5	C7	C9	C8	84.9°	90.0°
C5	C7	C9	C10	99.1°	90.3°
C7	C5	N4	C6	117.1°	120.0°
C7	C5	N4	H5	120.5°	119.9°
C7	C5	N4	HN4	73.9°	30.0°
C7	C5	C6	H5	120.5°	120.0°
C7	C5	C6	O2	84.7°	90.0°
C7	C5	C6	N5	91.3°	90.1°
H71	C7	C9	C8	40.5°	30.0°
H71	C7	C9	C10	135.6°	149.7°
H71	C7	C5	N4	166.3°	60.0°
H71	C7	C5	C6	51.9°	60.0°
H71	C7	C5	H5	70.7°	180.0°
H72	C7	C9	C8	149.8°	150.0°
H72	C7	C9	C10	26.2°	29.7°
H72	C7	C5	N4	56.9°	180.0°
H72	C7	C5	C6	57.5°	59.9°
H72	C7	C5	H5	179.9°	60.1°
C9	C8	C13	F8	179.5°	180.0°
C8	C9	C10	C11	4.3°	0.6°
C8	C9	C10	F10	179.6°	180.0°
C9	C8	C13	C12	3.7°	0.0°
C9	C8	C13	F13	178.5°	180.0°
C13	C8	C9	C10	5.2°	0.3°
C8	C13	C12	C11	1.2°	0.0°
C8	C13	C12	F13	174.9°	179.9°
C8	C13	C12	F12	175.3°	180.0°
F8	C8	C9	C10	174.2°	179.7°
F8	C8	C13	C12	175.8°	180.0°
F8	C8	C13	F13	1.0°	0.0°
C9	C10	C11	F10	176.2°	179.4°
C9	C10	C11	C12	1.8°	0.6°
C9	C10	C11	F11	179.6°	179.7°
C10	C11	C12	F11	178.7°	179.7°
C10	C11	C12	C13	0.3°	0.3°
C10	C11	C12	F12	176.2°	179.7°
F10	C10	C11	C12	178.0°	180.0°
F10	C10	C11	F11	3.4°	0.3°
C11	C12	C13	F12	176.5°	180.0°
C11	C12	C13	F13	176.1°	180.0°
F11	C11	C12	C13	178.9°	180.0°
F11	C11	C12	F12	2.4°	0.0°
F12	C12	C13	F13	0.4°	0.0°
N5	C14	H141	H142	125.2°	120.0°
N5	C14	H141	H143	125.3°	120.0°
N5	C14	H142	H143	116.4°	120.0°
C14	N5	C6	C5	175.8°	180.0°
C14	N5	C6	O2	0.0°	0.1°
C14	N5	C6	HN5	179.9°	180.0°
H141	C14	H142	H143	116.4°	120.0°
H141	C14	N5	C6	179.9°	180.0°
H141	C14	N5	HN5	0.0°	0.1°
H142	C14	N5	C6	54.7°	60.0°
H142	C14	N5	HN5	125.2°	120.0°
H143	C14	N5	C6	54.7°	60.0°
H143	C14	N5	HN5	125.4°	120.0°
N4	C5	C6	H5	122.7°	120.0°
N4	C5	C6	O2	32.1°	150.0°
N4	C5	C6	N5	151.9°	30.0°
HN4	N4	C5	C6	43.1°	90.0°
HN4	N4	C5	H5	165.6°	149.9°
C5	C6	O2	N5	175.8°	180.0°
C5	C6	N5	HN5	4.2°	0.0°
H5	C5	C6	O2	154.8°	30.0°
H5	C5	C6	N5	29.2°	150.0°
O2	C6	N5	HN5	180.0°	180.0°

Definition date:	1999-07-08
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1USN