WY3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.46Å	1.44Å
C1	C3	sing	1.51Å	1.44Å
C1	C4	doub	1.36Å	1.42Å
C2	C5	doub	1.41Å	1.40Å	Aromatic
C2	C6	sing	1.40Å	1.41Å	Aromatic
C3	N7	sing	1.47Å	1.47Å
C4	C8	sing	1.41Å	1.41Å
C5	O9	sing	1.35Å	1.35Å
C5	C10	sing	1.39Å	1.41Å	Aromatic
C6	C11	doub	1.36Å	1.40Å	Aromatic
N7	C12	sing	1.47Å	1.44Å
N7	C13	sing	1.47Å	1.47Å
C8	O9	sing	1.34Å	1.37Å
C8	O14	doub	1.22Å	1.23Å
C10	C15	doub	1.38Å	1.37Å	Aromatic
C11	C15	sing	1.39Å	1.40Å	Aromatic
C12	C16	sing	1.53Å	1.56Å
C13	C17	sing	1.53Å	1.47Å
C15	O18	sing	1.36Å	1.33Å
C16	O19	sing	1.43Å	1.40Å
C17	O19	sing	1.43Å	1.47Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
O18	HO18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	118.2°	120.8°
C2	C1	C4	116.2°	118.2°
C1	C2	C5	121.8°	118.9°
C1	C2	C6	122.1°	121.0°
C3	C1	C4	125.2°	120.9°
C1	C3	N7	115.9°	109.5°
C1	C3	H3	107.8°	109.5°
C1	C3	H3A	107.8°	109.5°
C1	C4	C8	119.8°	119.8°
C1	C4	H4	120.1°	120.1°
C5	C2	C6	116.1°	120.1°
C2	C5	O9	119.7°	119.9°
C2	C5	C10	123.1°	119.4°
C2	C6	C11	121.9°	119.8°
C2	C6	H6	119.0°	120.1°
C3	N7	C12	110.5°	111.0°
C3	N7	C13	106.1°	111.0°
N7	C3	H3	107.8°	109.4°
N7	C3	H3A	107.8°	109.4°
C4	C8	O9	121.1°	121.7°
C4	C8	O14	120.9°	119.1°
C8	C4	H4	120.1°	120.1°
O9	C5	C10	117.2°	120.7°
C5	O9	C8	121.2°	121.4°
C5	C10	C15	118.4°	119.8°
C5	C10	H10	120.8°	120.1°
C6	C11	C15	119.1°	120.4°
C11	C6	H6	119.1°	120.1°
C6	C11	H11	120.4°	119.8°
C12	N7	C13	110.7°	110.8°
N7	C12	C16	111.7°	109.3°
N7	C12	H12	108.9°	109.5°
N7	C12	H12A	108.9°	109.6°
N7	C13	C17	103.9°	109.3°
N7	C13	H13	110.9°	109.5°
N7	C13	H13A	110.9°	109.5°
O9	C8	O14	117.9°	119.2°
C10	C15	C11	121.3°	120.6°
C10	C15	O18	119.0°	119.7°
C15	C10	H10	120.8°	120.1°
C11	C15	O18	119.6°	119.7°
C15	C11	H11	120.4°	119.8°
C12	C16	O19	107.9°	109.3°
C16	C12	H12	108.9°	109.5°
C16	C12	H12A	108.9°	109.5°
C12	C16	H16	109.9°	109.5°
C12	C16	H16A	109.9°	109.5°
C13	C17	O19	106.5°	109.3°
C17	C13	H13	110.8°	109.5°
C17	C13	H13A	110.9°	109.5°
C13	C17	H17	110.2°	109.5°
C13	C17	H17A	110.2°	109.5°
C15	O18	HO18	109.5°	114.0°
C16	O19	C17	112.5°	113.8°
O19	C16	H16	109.9°	109.6°
O19	C16	H16A	109.8°	109.5°
O19	C17	H17	110.2°	109.5°
O19	C17	H17A	110.2°	109.5°
H3	C3	H3A	109.5°	109.4°
H12	C12	H12A	109.5°	109.5°
H13	C13	H13A	109.4°	109.5°
H16	C16	H16A	109.5°	109.6°
H17	C17	H17A	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C4	172.5°	179.7°
C1	C2	C5	C6	178.8°	180.0°
C2	C1	C3	N7	169.0°	85.0°
C2	C1	C4	C8	5.1°	0.0°
C1	C2	C5	O9	0.2°	0.1°
C1	C2	C5	C10	179.8°	180.0°
C1	C2	C6	C11	179.1°	180.0°
C2	C1	C3	H3	70.1°	35.0°
C2	C1	C3	H3A	48.1°	155.0°
C2	C1	C4	H4	174.9°	180.0°
C1	C2	C6	H6	0.8°	0.0°
C3	C1	C2	C5	175.7°	180.0°
C3	C1	C2	C6	5.5°	0.0°
C1	C3	N7	H3	120.9°	120.1°
C1	C3	N7	H3A	120.9°	120.0°
C3	C1	C4	C8	177.7°	179.8°
C1	C3	N7	C12	83.7°	169.9°
C1	C3	N7	C13	156.2°	66.4°
C1	C3	H3	H3A	117.0°	120.0°
C3	C1	C4	H4	2.3°	0.3°
C4	C1	C2	C5	2.5°	0.3°
C4	C1	C2	C6	178.7°	179.7°
C4	C1	C3	N7	3.5°	95.3°
C1	C4	C8	H4	180.0°	179.9°
C1	C4	C8	O9	5.2°	0.5°
C1	C4	C8	O14	176.6°	180.0°
C4	C1	C3	H3	117.5°	144.7°
C4	C1	C3	H3A	124.4°	24.7°
C2	C5	O9	C10	179.6°	179.9°
C5	C2	C6	C11	2.0°	0.0°
C2	C5	O9	C8	0.4°	0.4°
C2	C5	C10	C15	0.8°	0.0°
C5	C2	C6	H6	178.0°	180.0°
C2	C5	C10	H10	179.2°	180.0°
C6	C2	C5	O9	178.6°	179.9°
C6	C2	C5	C10	0.9°	0.0°
C2	C6	C11	H6	180.0°	179.9°
C2	C6	C11	C15	1.4°	0.0°
C2	C6	C11	H11	178.6°	180.0°
C3	N7	C12	C13	117.2°	123.8°
C3	N7	C12	C16	173.1°	177.6°
C3	N7	C13	C17	174.6°	177.6°
N7	C3	H3	H3A	117.1°	119.9°
C3	N7	C12	H12	52.7°	62.5°
C3	N7	C12	H12A	66.6°	57.6°
C3	N7	C13	H13	55.5°	57.6°
C3	N7	C13	H13A	66.3°	62.5°
C4	C8	O9	C5	2.3°	0.7°
C4	C8	O9	O14	178.3°	179.5°
C5	O9	C8	O14	179.5°	179.8°
O9	C5	C10	C15	179.7°	180.0°
O9	C5	C10	H10	0.3°	0.0°
C10	C5	O9	C8	180.0°	179.5°
C5	C10	C15	H10	180.0°	180.0°
C5	C10	C15	C11	1.5°	0.0°
C5	C10	C15	O18	177.7°	180.0°
C6	C11	C15	C10	0.4°	0.0°
C6	C11	C15	H11	180.0°	180.0°
C6	C11	C15	O18	178.7°	180.0°
N7	C12	C16	H12	120.3°	119.9°
N7	C12	C16	H12A	120.3°	120.0°
C12	N7	C13	C17	65.5°	58.6°
N7	C12	C16	O19	49.0°	56.8°
C12	N7	C3	H3	155.4°	70.0°
C12	N7	C3	H3A	37.2°	49.9°
N7	C12	H12	H12A	119.0°	120.2°
C12	N7	C13	H13	175.3°	178.6°
C12	N7	C13	H13A	53.6°	61.3°
N7	C12	C16	H16	168.7°	176.8°
N7	C12	C16	H16A	70.8°	63.1°
C13	N7	C12	C16	55.9°	58.6°
N7	C13	C17	H13	119.1°	119.9°
N7	C13	C17	H13A	119.1°	119.9°
N7	C13	C17	O19	69.0°	56.9°
C13	N7	C3	H3	35.3°	53.7°
C13	N7	C3	H3A	82.9°	173.6°
C13	N7	C12	H12	64.5°	61.3°
C13	N7	C12	H12A	176.2°	178.6°
N7	C13	H13	H13A	122.6°	120.1°
N7	C13	C17	H17	50.5°	63.1°
N7	C13	C17	H17A	171.5°	176.8°
O9	C8	C4	H4	174.8°	179.5°
O14	C8	C4	H4	3.4°	0.0°
C10	C15	C11	O18	179.1°	180.0°
C10	C15	C11	H11	179.6°	179.9°
C10	C15	O18	HO18	180.0°	89.9°
C15	C11	C6	H6	178.6°	180.0°
C11	C15	C10	H10	178.5°	180.0°
C11	C15	O18	HO18	0.8°	90.0°
C12	C16	O19	H16	119.8°	120.0°
C12	C16	O19	H16A	119.8°	119.9°
C12	C16	O19	C17	55.3°	58.6°
C16	C12	H12	H12A	119.0°	120.1°
C12	C16	H16	H16A	120.7°	120.1°
C13	C17	O19	C16	68.9°	58.7°
C13	C17	O19	H17	119.5°	119.9°
C13	C17	O19	H17A	119.5°	119.9°
C17	C13	H13	H13A	122.6°	120.1°
C13	C17	H17	H17A	121.4°	120.1°
O18	C15	C10	H10	2.3°	0.0°
O18	C15	C11	H11	1.3°	0.0°
O19	C16	C12	H12	71.4°	63.2°
O19	C16	C12	H12A	169.3°	176.8°
O19	C16	H16	H16A	120.7°	120.1°
C16	O19	C17	H17	50.7°	61.3°
C16	O19	C17	H17A	171.6°	178.6°
O19	C17	C13	H13	171.9°	176.8°
O19	C17	C13	H13A	50.2°	63.1°
C17	O19	C16	H16	175.1°	178.6°
C17	O19	C16	H16A	64.4°	61.2°
O19	C17	H17	H17A	121.4°	120.1°
H6	C6	C11	H11	1.4°	0.1°
H12	C12	C16	H16	48.4°	56.8°
H12	C12	C16	H16A	168.9°	177.0°
H12A	C12	C16	H16	70.9°	63.2°
H12A	C12	C16	H16A	49.6°	56.9°
H13	C13	C17	H17	68.6°	56.9°
H13	C13	C17	H17A	52.4°	63.3°
H13A	C13	C17	H17	169.7°	177.0°
H13A	C13	C17	H17A	69.4°	56.8°

Release date:	2016-04-13
Definition date:	2015-09-07
Last modified:	2016-04-08
Release status:	REL
Processing site:	EBI
Derived from:	5ANG