KWB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.39Å	1.37Å	Aromatic
C3	C4	doub	1.40Å	1.38Å	Aromatic
C3	O16	sing	1.36Å	1.37Å
C4	C5	sing	1.40Å	1.38Å	Aromatic
C4	C13	sing	1.47Å	1.48Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C7	C8	sing	1.53Å	1.53Å
C7	C12	sing	1.53Å	1.53Å
C8	C9	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.52Å
C10	C11	sing	1.53Å	1.52Å
C11	C12	sing	1.53Å	1.52Å
C13	O14	doub	1.22Å	1.26Å
C13	O15	sing	1.22Å	1.27Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
O16	HO16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.2°	120.4°
C1	C2	C3	118.9°	120.1°
C2	C1	H1	119.4°	119.8°
C1	C2	H2	120.5°	119.9°
C1	C6	C5	118.7°	120.4°
C1	C6	C7	121.7°	119.8°
C6	C1	H1	119.4°	119.8°
C2	C3	C4	121.4°	119.7°
C2	C3	O16	117.9°	120.1°
C3	C2	H2	120.6°	120.0°
C4	C3	O16	120.7°	120.1°
C3	C4	C5	119.1°	119.6°
C3	C4	C13	120.1°	120.2°
C3	O16	HO16	109.5°	114.0°
C5	C4	C13	120.8°	120.2°
C4	C5	C6	120.7°	119.9°
C4	C5	H5	119.6°	120.1°
C4	C13	O14	116.0°	120.0°
C4	C13	O15	117.2°	120.0°
C5	C6	C7	119.5°	119.8°
C6	C5	H5	119.6°	120.1°
C6	C7	C8	110.8°	109.4°
C6	C7	C12	112.0°	109.5°
C6	C7	H7	107.0°	109.5°
C8	C7	C12	113.1°	109.5°
C7	C8	C9	113.8°	109.5°
C8	C7	H7	106.7°	109.5°
C7	C8	H8	108.4°	109.5°
C7	C8	H8A	108.4°	109.5°
C7	C12	C11	114.1°	109.5°
C12	C7	H7	106.7°	109.5°
C7	C12	H12	108.3°	109.5°
C7	C12	H12A	108.3°	109.5°
C8	C9	C10	112.5°	109.4°
C9	C8	H8	108.4°	109.4°
C9	C8	H8A	108.4°	109.5°
C8	C9	H9	108.7°	109.5°
C8	C9	H9A	108.7°	109.5°
C9	C10	C11	113.2°	109.5°
C10	C9	H9	108.7°	109.5°
C10	C9	H9A	108.7°	109.5°
C9	C10	H10	108.6°	109.5°
C9	C10	H10A	108.5°	109.5°
C10	C11	C12	113.9°	109.4°
C11	C10	H10	108.5°	109.4°
C11	C10	H10A	108.5°	109.5°
C10	C11	H11	108.4°	109.5°
C10	C11	H11A	108.4°	109.5°
C12	C11	H11	108.3°	109.5°
C12	C11	H11A	108.4°	109.5°
C11	C12	H12	108.3°	109.5°
C11	C12	H12A	108.3°	109.5°
O14	C13	O15	126.8°	120.0°
H8	C8	H8A	109.5°	109.5°
H9	C9	H9A	109.4°	109.5°
H10	C10	H10A	109.4°	109.5°
H11	C11	H11A	109.5°	109.5°
H12	C12	H12A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.0°
C1	C2	C3	O16	179.7°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	C7	179.1°	180.0°
C6	C1	C2	C3	0.6°	0.0°
C1	C6	C5	C4	0.7°	0.0°
C1	C6	C5	C7	178.9°	180.0°
C1	C6	C7	C8	61.7°	60.0°
C1	C6	C7	C12	65.7°	60.0°
C6	C1	C2	H2	179.4°	180.0°
C1	C6	C5	H5	179.3°	180.0°
C1	C6	C7	H7	177.7°	180.0°
C2	C3	C4	O16	179.4°	180.0°
C2	C3	C4	C5	0.3°	0.0°
C2	C3	C4	C13	179.7°	180.0°
C3	C2	C1	H1	179.4°	179.8°
C2	C3	O16	HO16	162.1°	89.9°
C3	C4	C5	C13	179.9°	180.0°
C3	C4	C5	C6	0.4°	0.0°
C3	C4	C13	O14	46.3°	180.0°
C3	C4	C13	O15	132.3°	0.0°
C4	C3	C2	H2	179.2°	180.0°
C3	C4	C5	H5	179.6°	180.0°
C4	C3	O16	HO16	17.4°	90.1°
O16	C3	C4	C5	179.8°	180.0°
O16	C3	C4	C13	0.3°	0.0°
O16	C3	C2	H2	0.3°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	179.6°	180.0°
C5	C4	C13	O14	133.8°	0.0°
C5	C4	C13	O15	47.6°	180.0°
C13	C4	C5	C6	179.5°	180.0°
C4	C13	O14	O15	178.5°	180.0°
C13	C4	C5	H5	0.5°	0.0°
C5	C6	C7	C8	117.2°	120.0°
C5	C6	C7	C12	115.4°	120.0°
C5	C6	C1	H1	179.8°	179.8°
C5	C6	C7	H7	1.2°	0.0°
C6	C7	C8	C12	126.8°	120.0°
C6	C7	C8	H7	116.2°	120.0°
C6	C7	C12	H7	116.8°	120.0°
C6	C7	C8	C9	128.5°	180.0°
C6	C7	C12	C11	174.6°	180.0°
C7	C6	C1	H1	0.9°	0.3°
C7	C6	C5	H5	0.4°	0.0°
C6	C7	C8	H8	110.9°	60.0°
C6	C7	C8	H8A	7.8°	60.0°
C6	C7	C12	H12	53.9°	60.0°
C6	C7	C12	H12A	64.8°	60.0°
C8	C7	C12	H7	117.1°	120.0°
C7	C8	C9	H8	120.6°	120.0°
C7	C8	C9	H8A	120.6°	120.0°
C7	C8	C9	C10	48.4°	60.0°
C8	C7	C12	C11	48.5°	60.0°
C7	C8	H8	H8A	118.1°	120.0°
C7	C8	C9	H9	168.9°	60.0°
C7	C8	C9	H9A	72.1°	180.0°
C8	C7	C12	H12	72.2°	60.0°
C8	C7	C12	H12A	169.1°	180.0°
C12	C7	C8	C9	1.7°	60.0°
C7	C12	C11	C10	44.1°	60.0°
C7	C12	C11	H12	120.7°	120.0°
C7	C12	C11	H12A	120.7°	120.0°
C12	C7	C8	H8	122.3°	180.0°
C12	C7	C8	H8A	118.9°	60.0°
C7	C12	C11	H11	76.5°	60.0°
C7	C12	C11	H11A	164.8°	180.0°
C7	C12	H12	H12A	117.9°	120.0°
C8	C9	C10	H9	120.5°	120.0°
C8	C9	C10	H9A	120.5°	120.0°
C8	C9	C10	C11	52.9°	60.0°
C9	C8	C7	H7	115.4°	60.0°
C9	C8	H8	H8A	118.0°	120.0°
C8	C9	H9	H9A	118.6°	120.0°
C8	C9	C10	H10	67.7°	180.0°
C8	C9	C10	H10A	173.4°	60.0°
C9	C10	C11	H10	120.6°	120.0°
C9	C10	C11	H10A	120.6°	120.0°
C9	C10	C11	C12	6.3°	60.0°
C10	C9	C8	H8	72.2°	180.0°
C10	C9	C8	H8A	169.1°	60.0°
C10	C9	H9	H9A	118.6°	120.0°
C9	C10	H10	H10A	118.3°	120.0°
C9	C10	C11	H11	127.0°	60.0°
C9	C10	C11	H11A	114.3°	180.0°
C10	C11	C12	H11	120.7°	120.0°
C10	C11	C12	H11A	120.6°	120.0°
C11	C10	C9	H9	173.3°	60.0°
C11	C10	C9	H9A	67.6°	180.0°
C11	C10	H10	H10A	118.3°	120.0°
C10	C11	H11	H11A	118.0°	120.0°
C10	C11	C12	H12	76.5°	60.0°
C10	C11	C12	H12A	164.8°	180.0°
C11	C12	C7	H7	68.6°	60.0°
C12	C11	C10	H10	114.3°	180.0°
C12	C11	C10	H10A	126.9°	60.0°
C12	C11	H11	H11A	118.0°	120.0°
C11	C12	H12	H12A	117.9°	120.0°
H1	C1	C2	H2	0.6°	0.3°
H7	C7	C8	H8	5.3°	60.0°
H7	C7	C8	H8A	124.0°	180.0°
H7	C7	C12	H12	170.7°	180.0°
H7	C7	C12	H12A	52.0°	60.0°
H8	C8	C9	H9	48.2°	60.0°
H8	C8	C9	H9A	167.3°	60.0°
H8A	C8	C9	H9	70.5°	180.0°
H8A	C8	C9	H9A	48.6°	60.0°
H9	C9	C10	H10	52.8°	59.9°
H9	C9	C10	H10A	66.1°	180.0°
H9A	C9	C10	H10	171.9°	60.0°
H9A	C9	C10	H10A	53.0°	60.0°
H10	C10	C11	H11	6.4°	60.0°
H10	C10	C11	H11A	125.1°	60.0°
H10A	C10	C11	H11	112.5°	180.0°
H10A	C10	C11	H11A	6.2°	60.0°
H11	C11	C12	H12	162.8°	180.0°
H11	C11	C12	H12A	44.2°	60.0°
H11A	C11	C12	H12	44.1°	60.0°
H11A	C11	C12	H12A	74.5°	60.0°

Release date:	2015-05-13
Definition date:	2015-02-12
Last modified:	2015-05-08
Release status:	REL
Processing site:	EBI
Derived from:	5AIA