HXR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.64Å
O2	S1	doub	1.42Å	1.63Å
S1	N1	sing	1.66Å	1.68Å
S1	C5	sing	1.76Å	1.85Å
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	C4	sing	1.38Å	1.43Å	Aromatic
C6	C1	sing	1.38Å	1.41Å	Aromatic
C4	C3	doub	1.38Å	1.43Å	Aromatic
C1	C2	doub	1.39Å	1.41Å	Aromatic
C3	C2	sing	1.39Å	1.43Å	Aromatic
C2	C8	sing	1.48Å	1.56Å
C7	C8	doub	1.39Å	1.40Å	Aromatic
C7	C12	sing	1.38Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C9	C10	doub	1.38Å	1.41Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C11	C13	sing	1.51Å	1.56Å
C13	C14	sing	1.51Å	1.53Å
N7	C14	sing	1.35Å	1.47Å
N7	O8	sing	1.42Å	1.40Å
C14	O7	doub	1.21Å	1.17Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
N1	H9	sing	0.97Å	1.00Å
N1	H10	sing	0.97Å	1.00Å
C3	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å
N7	H13	sing	0.97Å	1.00Å
O8	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	110.2°	123.2°
O1	S1	N1	109.5°	106.4°
O1	S1	C5	113.0°	106.4°
O2	S1	N1	101.3°	106.4°
O2	S1	C5	112.5°	106.4°
N1	S1	C5	109.7°	107.2°
S1	N1	H9	109.5°	120.0°
S1	N1	H10	109.5°	119.9°
S1	C5	C6	116.1°	119.8°
S1	C5	C4	125.9°	119.9°
C6	C5	C4	118.0°	120.2°
C5	C6	C1	121.7°	120.1°
C5	C6	H2	119.2°	120.0°
C5	C4	C3	120.1°	120.2°
C5	C4	H1	119.9°	119.9°
C6	C1	C2	121.3°	119.9°
C1	C6	H2	119.1°	119.9°
C6	C1	H12	119.3°	120.1°
C4	C3	C2	120.7°	119.8°
C3	C4	H1	120.0°	119.9°
C4	C3	H11	119.7°	120.1°
C1	C2	C3	118.2°	119.8°
C1	C2	C8	115.6°	120.1°
C2	C1	H12	119.3°	120.1°
C3	C2	C8	126.2°	120.1°
C2	C3	H11	119.6°	120.1°
C2	C8	C7	123.5°	120.1°
C2	C8	C9	118.9°	120.1°
C8	C7	C12	121.0°	119.9°
C7	C8	C9	117.5°	119.8°
C8	C7	H3	119.5°	120.0°
C7	C12	C11	121.4°	120.1°
C12	C7	H3	119.5°	120.1°
C7	C12	H6	119.3°	120.0°
C8	C9	C10	121.9°	119.8°
C8	C9	H4	119.1°	120.1°
C12	C11	C10	117.6°	120.3°
C12	C11	C13	120.0°	119.8°
C11	C12	H6	119.3°	120.0°
C9	C10	C11	120.6°	120.2°
C10	C9	H4	119.1°	120.1°
C9	C10	H5	119.7°	119.9°
C10	C11	C13	122.4°	119.9°
C11	C10	H5	119.7°	119.9°
C11	C13	C14	118.7°	109.5°
C11	C13	H7	107.1°	109.5°
C11	C13	H8	107.1°	109.5°
C13	C14	N7	120.5°	120.0°
C13	C14	O7	116.4°	120.0°
C14	C13	H7	107.1°	109.5°
C14	C13	H8	107.1°	109.5°
C14	N7	O8	125.7°	120.0°
N7	C14	O7	123.1°	120.0°
C14	N7	H13	117.2°	120.0°
O8	N7	H13	117.1°	120.0°
N7	O8	H14	109.5°	114.0°
H7	C13	H8	109.5°	109.4°
H9	N1	H10	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	N1	115.9°	122.9°
O1	S1	O2	C5	127.1°	123.0°
O1	S1	N1	C5	124.6°	113.5°
O1	S1	C5	C6	118.3°	156.5°
O1	S1	C5	C4	62.1°	23.5°
O1	S1	N1	H9	180.0°	66.5°
O1	S1	N1	H10	60.0°	113.5°
O2	S1	N1	C5	119.1°	113.6°
O2	S1	C5	C6	7.3°	23.5°
O2	S1	C5	C4	172.4°	156.4°
O2	S1	N1	H9	63.7°	66.4°
O2	S1	N1	H10	176.3°	113.5°
N1	S1	C5	C6	119.2°	90.1°
N1	S1	C5	C4	60.5°	90.0°
S1	N1	H9	H10	120.0°	180.0°
S1	C5	C6	C4	179.7°	179.9°
S1	C5	C6	C1	179.3°	180.0°
S1	C5	C4	C3	179.7°	180.0°
S1	C5	C4	H1	0.3°	0.2°
S1	C5	C6	H2	0.6°	0.1°
C5	S1	N1	H9	55.4°	180.0°
C5	S1	N1	H10	64.6°	0.0°
C5	C6	C1	H2	180.0°	179.9°
C6	C5	C4	C3	0.1°	0.1°
C5	C6	C1	C2	0.8°	0.2°
C6	C5	C4	H1	179.9°	179.7°
C5	C6	C1	H12	179.1°	179.9°
C4	C5	C6	C1	0.3°	0.1°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	C2	0.0°	0.3°
C4	C5	C6	H2	179.7°	180.0°
C5	C4	C3	H11	180.0°	179.8°
C6	C1	C2	H12	180.0°	179.7°
C6	C1	C2	C3	0.9°	0.5°
C6	C1	C2	C8	178.1°	180.0°
C4	C3	C2	C1	0.5°	0.6°
C4	C3	C2	H11	180.0°	179.9°
C4	C3	C2	C8	177.3°	180.0°
C1	C2	C3	C8	176.8°	179.4°
C1	C2	C8	C7	47.9°	0.5°
C1	C2	C8	C9	127.4°	179.7°
C2	C1	C6	H2	179.2°	179.7°
C1	C2	C3	H11	179.5°	179.5°
C3	C2	C8	C7	135.3°	180.0°
C3	C2	C8	C9	49.5°	0.2°
C2	C3	C4	H1	180.0°	180.0°
C3	C2	C1	H12	179.0°	179.7°
C2	C8	C7	C9	175.3°	179.8°
C2	C8	C7	C12	178.1°	180.0°
C2	C8	C9	C10	178.7°	179.8°
C2	C8	C7	H3	1.9°	0.3°
C2	C8	C9	H4	1.3°	0.2°
C8	C2	C3	H11	2.7°	0.0°
C8	C2	C1	H12	1.9°	0.3°
C8	C7	C12	H3	180.0°	179.8°
C8	C7	C12	C11	1.4°	0.1°
C7	C8	C9	C10	3.2°	0.4°
C7	C8	C9	H4	176.8°	180.0°
C8	C7	C12	H6	178.6°	179.9°
C12	C7	C8	C9	2.8°	0.2°
C7	C12	C11	H6	180.0°	179.9°
C7	C12	C11	C10	0.3°	0.0°
C7	C12	C11	C13	179.4°	179.7°
C8	C9	C10	H4	180.0°	179.6°
C8	C9	C10	C11	2.2°	0.5°
C9	C8	C7	H3	177.2°	179.9°
C8	C9	C10	H5	177.8°	179.5°
C12	C11	C10	C9	0.7°	0.2°
C12	C11	C10	C13	179.1°	179.7°
C12	C11	C13	C14	141.8°	90.3°
C11	C12	C7	H3	178.6°	179.7°
C12	C11	C10	H5	179.3°	179.7°
C12	C11	C13	H7	20.5°	149.7°
C12	C11	C13	H8	96.9°	29.7°
C9	C10	C11	H5	180.0°	179.9°
C9	C10	C11	C13	179.8°	180.0°
C10	C11	C13	C14	39.1°	90.0°
C11	C10	C9	H4	177.8°	180.0°
C10	C11	C12	H6	179.7°	179.9°
C10	C11	C13	H7	160.4°	30.0°
C10	C11	C13	H8	82.2°	150.0°
C11	C13	C14	H7	121.3°	120.0°
C11	C13	C14	H8	121.3°	120.0°
C11	C13	C14	N7	21.4°	180.0°
C11	C13	C14	O7	159.5°	0.0°
C13	C11	C10	H5	0.2°	0.0°
C13	C11	C12	H6	0.6°	0.2°
C11	C13	H7	H8	115.8°	120.0°
C13	C14	N7	O7	179.1°	180.0°
C13	C14	N7	O8	179.7°	180.0°
C14	C13	H7	H8	115.8°	120.0°
C13	C14	N7	H13	0.2°	0.0°
C14	N7	O8	H13	180.0°	180.0°
N7	C14	C13	H7	100.0°	60.0°
N7	C14	C13	H8	142.6°	60.0°
C14	N7	O8	H14	0.5°	180.0°
O8	N7	C14	O7	1.2°	0.0°
O7	C14	C13	H7	79.1°	120.0°
O7	C14	C13	H8	38.2°	120.0°
O7	C14	N7	H13	178.8°	180.0°
H1	C4	C3	H11	0.0°	0.0°
H2	C6	C1	H12	0.9°	0.0°
H3	C7	C12	H6	1.4°	0.2°
H4	C9	C10	H5	2.3°	0.1°
H13	N7	O8	H14	179.5°	0.0°

Release date:	2022-02-23
Definition date:	2021-02-22
Last modified:	2022-02-18
Release status:	REL
Processing site:	PDBJ
Derived from:	7E67