KRS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.32Å
O4	C8	doub	1.22Å	1.18Å
C1	C2	doub	1.38Å	1.36Å	Aromatic
C1	C9	sing	1.40Å	1.35Å	Aromatic
C8	C9	sing	1.48Å	1.47Å
C8	O3	sing	1.36Å	1.42Å
C2	C3	sing	1.39Å	1.36Å	Aromatic
C9	C5	doub	1.40Å	1.36Å	Aromatic
O3	C7	sing	1.46Å	1.41Å
C3	O2	sing	1.36Å	1.33Å
C3	C4	doub	1.39Å	1.37Å	Aromatic
C5	C4	sing	1.38Å	1.37Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C6	C7	sing	1.53Å	1.52Å
C7	C10	sing	1.53Å	1.49Å
C10	C11	sing	1.53Å	1.49Å
C11	C15	sing	1.53Å	1.51Å
C11	O5	sing	1.43Å	1.41Å
C15	C14	sing	1.53Å	1.50Å
O5	C12	sing	1.43Å	1.40Å
C14	C13	sing	1.53Å	1.50Å
C12	C13	sing	1.53Å	1.50Å
C12	C16	sing	1.53Å	1.49Å
C4	H1	sing	1.08Å	1.08Å
O2	H2	sing	0.97Å	0.95Å
C2	H3	sing	1.08Å	1.08Å
O1	H4	sing	0.97Å	0.95Å
C7	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C15	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	121.6°	120.2°
O1	C1	C9	118.3°	120.2°
C1	O1	H4	109.5°	113.9°
O4	C8	C9	121.4°	121.4°
O4	C8	O3	119.8°	121.4°
C2	C1	C9	120.1°	119.6°
C1	C2	C3	118.8°	119.9°
C1	C2	H3	120.6°	120.1°
C1	C9	C8	119.9°	120.4°
C1	C9	C5	122.2°	120.2°
C9	C8	O3	118.8°	117.2°
C8	C9	C5	117.9°	119.4°
C8	O3	C7	115.1°	114.5°
C2	C3	O2	118.0°	119.8°
C2	C3	C4	121.0°	120.4°
C3	C2	H3	120.6°	120.0°
C9	C5	C4	117.8°	119.6°
C9	C5	C6	121.7°	120.6°
O3	C7	C6	109.6°	109.2°
O3	C7	C10	107.8°	109.5°
O3	C7	H5	111.4°	109.5°
O2	C3	C4	120.9°	119.7°
C3	O2	H2	109.5°	114.0°
C3	C4	C5	120.0°	120.3°
C3	C4	H1	120.0°	119.8°
C4	C5	C6	120.4°	119.8°
C5	C4	H1	120.0°	119.9°
C5	C6	C7	111.6°	110.1°
C5	C6	H6	108.9°	109.3°
C5	C6	H7	108.9°	109.3°
C6	C7	C10	108.0°	109.4°
C6	C7	H5	109.8°	109.6°
C7	C6	H6	108.9°	109.6°
C7	C6	H7	109.0°	109.2°
C7	C10	C11	111.2°	109.4°
C10	C7	H5	110.2°	109.5°
C7	C10	H8	109.1°	109.5°
C7	C10	H9	109.0°	109.4°
C10	C11	C15	107.4°	109.5°
C10	C11	O5	109.5°	109.5°
C11	C10	H8	109.0°	109.5°
C11	C10	H9	109.0°	109.5°
C10	C11	H10	108.8°	109.5°
C15	C11	O5	112.3°	109.4°
C11	C15	C14	111.5°	109.2°
C15	C11	H10	108.6°	109.5°
C11	C15	H19	109.0°	109.5°
C11	C15	H20	109.0°	109.5°
C11	O5	C12	120.1°	114.1°
O5	C11	H10	110.0°	109.5°
C15	C14	C13	107.6°	109.0°
C15	C14	H17	110.0°	109.6°
C15	C14	H18	109.9°	109.7°
C14	C15	H19	108.9°	109.5°
C14	C15	H20	109.0°	109.6°
O5	C12	C13	110.0°	109.4°
O5	C12	C16	105.7°	109.5°
O5	C12	H11	111.4°	109.5°
C14	C13	C12	107.4°	109.1°
C14	C13	H15	110.0°	109.5°
C14	C13	H16	110.0°	109.6°
C13	C14	H17	109.9°	109.5°
C13	C14	H18	110.0°	109.5°
C13	C12	C16	109.6°	109.5°
C13	C12	H11	110.0°	109.5°
C12	C13	H15	110.0°	109.5°
C12	C13	H16	110.0°	109.5°
C16	C12	H11	110.0°	109.4°
C12	C16	H12	109.5°	109.5°
C12	C16	H13	109.5°	109.5°
C12	C16	H14	109.5°	109.4°
H6	C6	H7	109.4°	109.2°
H8	C10	H9	109.5°	109.5°
H12	C16	H13	109.5°	109.5°
H12	C16	H14	109.5°	109.4°
H13	C16	H14	109.5°	109.5°
H15	C13	H16	109.5°	109.6°
H17	C14	H18	109.5°	109.6°
H19	C15	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C9	178.1°	179.9°
O1	C1	C9	C8	0.0°	0.2°
O1	C1	C2	C3	179.5°	180.0°
O1	C1	C9	C5	178.2°	179.8°
O1	C1	C2	H3	0.5°	0.0°
O4	C8	C9	C1	5.8°	9.8°
O4	C8	C9	O3	179.2°	179.7°
O4	C8	C9	C5	172.5°	170.2°
O4	C8	O3	C7	143.1°	138.2°
C2	C1	C9	C8	178.2°	179.7°
C1	C2	C3	H3	180.0°	180.0°
C2	C1	C9	C5	0.0°	0.3°
C1	C2	C3	O2	179.7°	180.0°
C1	C2	C3	C4	1.1°	0.0°
C2	C1	O1	H4	175.8°	90.1°
C1	C9	C8	C5	178.3°	180.0°
C1	C9	C8	O3	175.0°	170.5°
C9	C1	C2	C3	1.3°	0.1°
C1	C9	C5	C4	1.6°	0.3°
C1	C9	C5	C6	179.8°	179.4°
C9	C1	C2	H3	178.7°	179.9°
C9	C1	O1	H4	2.4°	90.0°
C9	C8	O3	C7	36.2°	41.5°
C8	C9	C5	C4	179.8°	179.7°
C8	C9	C5	C6	2.0°	0.6°
O3	C8	C9	C5	6.7°	9.5°
C8	O3	C7	C6	57.2°	62.8°
C8	O3	C7	C10	174.5°	177.4°
C8	O3	C7	H5	64.5°	57.3°
C2	C3	O2	C4	179.2°	180.0°
C2	C3	C4	C5	0.6°	0.0°
C2	C3	C4	H1	179.5°	180.0°
C2	C3	O2	H2	180.0°	90.0°
C9	C5	C4	C3	1.8°	0.1°
C9	C5	C4	C6	178.2°	179.7°
C9	C5	C6	C7	23.7°	21.6°
C9	C5	C4	H1	178.2°	179.8°
C9	C5	C6	H6	96.6°	98.9°
C9	C5	C6	H7	144.0°	141.6°
O3	C7	C6	C5	49.9°	50.1°
O3	C7	C6	C10	117.2°	119.9°
O3	C7	C6	H5	122.7°	120.0°
O3	C7	C10	H5	121.7°	120.1°
O3	C7	C10	C11	83.1°	65.0°
O3	C7	C6	H6	70.4°	70.2°
O3	C7	C6	H7	170.3°	170.2°
O3	C7	C10	H8	37.2°	55.0°
O3	C7	C10	H9	156.7°	175.0°
O2	C3	C4	C5	178.7°	180.0°
O2	C3	C4	H1	1.3°	0.0°
O2	C3	C2	H3	0.3°	0.1°
C3	C4	C5	H1	180.0°	180.0°
C3	C4	C5	C6	179.9°	179.6°
C4	C3	O2	H2	0.8°	90.0°
C4	C3	C2	H3	179.0°	179.9°
C4	C5	C6	C7	158.1°	158.7°
C4	C5	C6	H6	81.5°	80.8°
C4	C5	C6	H7	37.8°	38.7°
C5	C6	C7	H6	120.3°	120.4°
C5	C6	C7	H7	120.3°	120.0°
C5	C6	C7	C10	167.1°	170.0°
C6	C5	C4	H1	0.0°	0.5°
C5	C6	C7	H5	72.7°	69.9°
C5	C6	H6	H7	119.0°	119.6°
C6	C7	C10	H5	119.9°	120.2°
C6	C7	C10	C11	158.6°	175.3°
C7	C6	H6	H7	119.0°	119.6°
C6	C7	C10	H8	81.2°	64.7°
C6	C7	C10	H9	38.3°	55.3°
C7	C10	C11	H8	120.3°	120.0°
C7	C10	C11	H9	120.2°	119.9°
C7	C10	C11	C15	178.4°	175.0°
C7	C10	C11	O5	59.4°	65.1°
C10	C7	C6	H6	46.8°	49.6°
C10	C7	C6	H7	72.6°	70.0°
C7	C10	H8	H9	119.2°	120.0°
C7	C10	C11	H10	61.0°	55.0°
C10	C11	C15	O5	120.5°	120.0°
C10	C11	C15	H10	117.6°	120.0°
C10	C11	O5	H10	119.6°	120.1°
C10	C11	C15	C14	75.7°	177.6°
C10	C11	O5	C12	77.0°	178.9°
C11	C10	C7	H5	38.6°	55.1°
C11	C10	H8	H9	119.2°	120.0°
C10	C11	C15	H19	164.0°	62.4°
C10	C11	C15	H20	44.6°	57.6°
C15	C11	O5	H10	121.2°	120.0°
C11	C15	C14	H19	120.3°	119.9°
C11	C15	C14	H20	120.3°	119.9°
C15	C11	O5	C12	42.2°	61.2°
C11	C15	C14	C13	57.9°	57.0°
C15	C11	C10	H8	58.1°	55.0°
C15	C11	C10	H9	61.4°	65.0°
C11	C15	C14	H17	177.5°	176.8°
C11	C15	C14	H18	61.8°	62.9°
C11	C15	H19	H20	119.1°	120.1°
O5	C11	C15	C14	44.8°	57.6°
C11	O5	C12	C13	50.2°	61.2°
C11	O5	C12	C16	168.4°	58.8°
O5	C11	C10	H8	179.6°	174.9°
O5	C11	C10	H9	60.9°	54.9°
C11	O5	C12	H11	72.1°	178.8°
O5	C11	C15	H19	75.5°	177.6°
O5	C11	C15	H20	165.1°	62.4°
C15	C14	C13	H17	119.7°	119.8°
C15	C14	C13	H18	119.7°	120.0°
C15	C14	C13	C12	64.9°	57.0°
C14	C15	C11	H10	166.7°	62.4°
C15	C14	C13	H15	54.7°	62.9°
C15	C14	C13	H16	175.4°	176.9°
C15	C14	H17	H18	120.9°	120.3°
C14	C15	H19	H20	119.1°	120.2°
O5	C12	C13	C14	59.8°	57.6°
O5	C12	C13	C16	115.8°	120.0°
O5	C12	C13	H11	123.1°	120.0°
O5	C12	C16	H11	120.4°	120.1°
C12	O5	C11	H10	163.4°	58.8°
O5	C12	C16	H12	180.0°	59.9°
O5	C12	C16	H13	60.0°	180.0°
O5	C12	C16	H14	60.0°	60.0°
O5	C12	C13	H15	59.9°	62.3°
O5	C12	C13	H16	179.5°	177.6°
C14	C13	C12	H15	119.7°	119.9°
C14	C13	C12	H16	119.7°	119.9°
C14	C13	C12	C16	175.6°	62.4°
C14	C13	C12	H11	63.3°	177.6°
C14	C13	H15	H16	121.0°	120.2°
C13	C14	H17	H18	120.9°	120.1°
C13	C14	C15	H19	62.4°	176.9°
C13	C14	C15	H20	178.2°	62.9°
C13	C12	C16	H11	121.1°	120.0°
C13	C12	C16	H12	61.5°	60.0°
C13	C12	C16	H13	178.5°	60.0°
C13	C12	C16	H14	58.5°	180.0°
C12	C13	H15	H16	121.0°	120.2°
C12	C13	C14	H17	175.4°	176.8°
C12	C13	C14	H18	54.8°	63.0°
C12	C16	H12	H13	120.0°	120.1°
C12	C16	H12	H14	120.0°	119.9°
C12	C16	H13	H14	120.0°	120.0°
C16	C12	C13	H15	55.9°	177.7°
C16	C12	C13	H16	64.7°	57.5°
H5	C7	C6	H6	167.0°	169.8°
H5	C7	C6	H7	47.6°	50.2°
H5	C7	C10	H8	158.9°	175.1°
H5	C7	C10	H9	81.6°	64.9°
H8	C10	C11	H10	59.3°	65.0°
H9	C10	C11	H10	178.8°	175.0°
H10	C11	C15	H19	46.4°	57.6°
H10	C11	C15	H20	73.0°	177.6°
H11	C12	C16	H12	59.6°	180.0°
H11	C12	C16	H13	60.4°	59.9°
H11	C12	C16	H14	179.6°	60.1°
H11	C12	C13	H15	177.0°	57.8°
H11	C12	C13	H16	56.4°	62.4°
H12	C16	H13	H14	120.0°	120.0°
H15	C13	C14	H17	65.0°	57.0°
H15	C13	C14	H18	174.4°	177.1°
H16	C13	C14	H17	55.7°	63.3°
H16	C13	C14	H18	64.9°	56.9°
H17	C14	C15	H19	57.2°	63.3°
H17	C14	C15	H20	62.1°	56.9°
H18	C14	C15	H19	177.9°	57.0°
H18	C14	C15	H20	58.5°	177.2°

Release date:	2014-07-16
Definition date:	2014-02-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	4OW7