KXR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C7	doub	1.32Å	1.34Å	Aromatic
N1	C6	sing	1.32Å	1.34Å	Aromatic
C7	N2	sing	1.32Å	1.33Å	Aromatic
C6	C5	doub	1.39Å	1.38Å	Aromatic
N2	C8	doub	1.32Å	1.34Å	Aromatic
C5	C8	sing	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.51Å	1.51Å
O	C3	doub	1.21Å	1.23Å
C4	C3	sing	1.51Å	1.52Å
C3	N	sing	1.35Å	1.35Å
O2	C13	doub	1.21Å	1.23Å
N3	C13	sing	1.34Å	1.35Å
N3	C11	sing	1.46Å	1.46Å
N	C2	sing	1.40Å	1.41Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C1	C	sing	1.38Å	1.37Å	Aromatic
C13	C12	sing	1.50Å	1.52Å
C2	C9	sing	1.39Å	1.39Å	Aromatic
F	C	sing	1.35Å	1.36Å
C	C14	doub	1.38Å	1.37Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C14	C10	sing	1.39Å	1.39Å	Aromatic
C10	O1	sing	1.36Å	1.38Å
C11	O1	sing	1.43Å	1.44Å
C11	C12	sing	1.52Å	1.53Å
N3	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
N	H7	sing	0.97Å	1.00Å
C1	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N1	C6	115.5°	120.8°
N1	C7	N2	127.1°	121.8°
N1	C7	H5	116.4°	119.1°
N1	C6	C5	123.3°	119.1°
N1	C6	H4	118.3°	120.4°
C7	N2	C8	115.3°	120.9°
N2	C7	H5	116.5°	119.1°
C6	C5	C8	115.4°	118.4°
C6	C5	C4	121.5°	120.8°
C5	C6	H4	118.3°	120.5°
N2	C8	C5	123.4°	119.1°
N2	C8	H6	118.3°	120.5°
C8	C5	C4	121.3°	120.8°
C5	C8	H6	118.3°	120.4°
C5	C4	C3	114.9°	109.5°
C5	C4	H2	108.1°	109.4°
C5	C4	H3	108.1°	109.5°
O	C3	C4	121.9°	120.0°
O	C3	N	124.3°	120.0°
C4	C3	N	113.8°	120.0°
C3	C4	H2	108.1°	109.4°
C3	C4	H3	108.1°	109.5°
C3	N	C2	128.8°	120.0°
C3	N	H7	115.6°	120.0°
O2	C13	N3	131.7°	133.2°
O2	C13	C12	135.7°	133.3°
C13	N3	C11	94.5°	93.7°
N3	C13	C12	92.6°	93.5°
C13	N3	H1	132.7°	133.2°
N3	C11	O1	113.5°	113.5°
N3	C11	C12	87.8°	88.0°
C11	N3	H1	132.8°	133.2°
N3	C11	H9	115.4°	113.4°
N	C2	C1	118.5°	120.0°
N	C2	C9	121.4°	120.1°
C2	N	H7	115.6°	120.0°
C2	C1	C	118.1°	120.0°
C1	C2	C9	120.0°	119.9°
C2	C1	H8	120.9°	120.0°
C1	C	F	118.0°	120.0°
C1	C	C14	123.8°	120.1°
C	C1	H8	120.9°	120.0°
C13	C12	C11	84.9°	84.9°
C13	C12	H11	115.2°	114.0°
C13	C12	H12	115.2°	114.0°
C2	C9	C10	119.5°	120.0°
C2	C9	H10	120.2°	120.0°
F	C	C14	118.2°	120.0°
C	C14	C10	117.3°	120.0°
C	C14	H13	121.4°	119.9°
C9	C10	C14	121.2°	120.0°
C9	C10	O1	124.2°	120.0°
C10	C9	H10	120.2°	120.1°
C14	C10	O1	114.6°	120.0°
C10	C14	H13	121.3°	120.0°
C10	O1	C11	119.0°	117.0°
O1	C11	C12	106.8°	113.5°
O1	C11	H9	115.7°	112.8°
C12	C11	H9	114.1°	113.5°
C11	C12	H11	115.2°	114.0°
C11	C12	H12	115.2°	113.9°
H2	C4	H3	109.4°	109.5°
H11	C12	H12	109.5°	113.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C7	N2	H5	180.0°	179.9°
C7	N1	C6	C5	0.3°	0.1°
N1	C7	N2	C8	1.4°	0.1°
C7	N1	C6	H4	179.7°	180.0°
C6	N1	C7	N2	1.2°	0.1°
N1	C6	C5	H4	180.0°	179.9°
N1	C6	C5	C8	1.4°	0.0°
N1	C6	C5	C4	166.5°	179.9°
C6	N1	C7	H5	178.8°	179.9°
C7	N2	C8	C5	0.0°	0.0°
C7	N2	C8	H6	180.0°	180.0°
C6	C5	C8	N2	1.3°	0.0°
C6	C5	C8	C4	165.1°	180.0°
C6	C5	C4	C3	63.6°	90.0°
C6	C5	C4	H2	175.6°	30.0°
C6	C5	C4	H3	57.2°	150.0°
C6	C5	C8	H6	178.7°	179.9°
N2	C8	C5	H6	180.0°	179.9°
N2	C8	C5	C4	166.4°	179.9°
C8	N2	C7	H5	178.7°	180.0°
C8	C5	C4	C3	100.6°	90.0°
C8	C5	C4	H2	20.2°	150.0°
C8	C5	C4	H3	138.6°	30.0°
C8	C5	C6	H4	178.6°	179.9°
C5	C4	C3	O	23.5°	0.0°
C5	C4	C3	H2	120.8°	120.0°
C5	C4	C3	H3	120.8°	120.0°
C5	C4	C3	N	156.0°	180.0°
C5	C4	H2	H3	117.6°	120.0°
C4	C5	C6	H4	13.5°	0.1°
C4	C5	C8	H6	13.6°	0.0°
O	C3	C4	N	179.5°	180.0°
O	C3	N	C2	3.0°	5.3°
O	C3	C4	H2	97.3°	120.0°
O	C3	C4	H3	144.3°	120.0°
O	C3	N	H7	177.0°	174.7°
C4	C3	N	C2	176.5°	174.8°
C3	C4	H2	H3	117.5°	120.0°
C4	C3	N	H7	3.5°	5.2°
C3	N	C2	H7	180.0°	180.0°
C3	N	C2	C1	144.3°	33.3°
C3	N	C2	C9	34.1°	146.5°
N	C3	C4	H2	83.2°	60.0°
N	C3	C4	H3	35.2°	60.0°
O2	C13	N3	C12	179.6°	179.9°
O2	C13	N3	C11	177.5°	179.9°
O2	C13	C12	C11	177.7°	179.9°
O2	C13	N3	H1	2.5°	0.3°
O2	C13	C12	H11	66.8°	66.0°
O2	C13	C12	H12	62.1°	66.1°
C13	N3	C11	H1	180.0°	179.8°
C13	N3	C11	O1	110.3°	114.8°
C13	N3	C11	C12	2.9°	0.0°
C13	N3	C11	H9	112.8°	114.8°
N3	C13	C12	H11	112.7°	114.0°
N3	C13	C12	H12	118.3°	113.9°
N3	C11	O1	C10	89.2°	89.5°
N3	C11	O1	C12	95.1°	98.4°
N3	C11	O1	H9	136.7°	130.8°
N3	C11	C12	H9	116.9°	114.7°
N3	C11	C12	H11	113.0°	114.0°
N3	C11	C12	H12	118.1°	113.9°
N	C2	C1	C9	178.4°	179.8°
N	C2	C1	C	177.3°	180.0°
N	C2	C9	C10	177.4°	179.8°
N	C2	C1	H8	2.7°	0.1°
N	C2	C9	H10	2.6°	0.2°
C2	C1	C	H8	180.0°	179.8°
C2	C1	C	F	179.1°	180.0°
C2	C1	C	C14	0.6°	0.2°
C1	C2	C9	C10	0.9°	0.0°
C1	C2	N	H7	35.8°	146.7°
C1	C2	C9	H10	179.0°	180.0°
C	C1	C2	C9	1.0°	0.2°
C1	C	F	C14	178.6°	179.7°
C1	C	C14	C10	0.0°	0.0°
C1	C	C14	H13	180.0°	180.0°
C13	C12	C11	O1	116.5°	114.8°
C13	C12	C11	H11	115.5°	114.0°
C13	C12	C11	H12	115.5°	114.0°
C12	C13	N3	H1	177.1°	179.8°
C13	C12	C11	H9	114.4°	114.8°
C13	C12	H11	H12	131.7°	132.4°
C2	C9	C10	H10	180.0°	180.0°
C2	C9	C10	C14	0.4°	0.3°
C2	C9	C10	O1	179.7°	180.0°
C9	C2	N	H7	145.9°	33.5°
C9	C2	C1	H8	178.9°	180.0°
F	C	C14	C10	178.5°	179.8°
F	C	C1	H8	0.9°	0.2°
F	C	C14	H13	1.5°	0.2°
C	C14	C10	C9	0.1°	0.2°
C	C14	C10	H13	180.0°	180.0°
C	C14	C10	O1	179.8°	180.0°
C14	C	C1	H8	179.4°	179.9°
C9	C10	C14	O1	179.9°	179.7°
C9	C10	O1	C11	13.9°	180.0°
C9	C10	C14	H13	179.9°	179.8°
C14	C10	O1	C11	166.3°	0.3°
C14	C10	C9	H10	179.6°	179.8°
C10	O1	C11	C12	175.7°	172.1°
C10	O1	C11	H9	47.5°	41.3°
O1	C10	C9	H10	0.3°	0.1°
O1	C10	C14	H13	0.2°	0.0°
O1	C11	C12	H9	129.1°	130.4°
O1	C11	N3	H1	69.7°	65.4°
O1	C11	C12	H11	1.0°	0.8°
O1	C11	C12	H12	128.0°	131.2°
C12	C11	N3	H1	177.1°	179.8°
C11	C12	H11	H12	131.7°	132.4°
H1	N3	C11	H9	67.1°	65.0°
H9	C11	C12	H11	130.1°	131.3°
H9	C11	C12	H12	1.1°	0.8°

Release date:	2023-11-08
Definition date:	2023-08-14
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GBN