W8X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O22	C21	doub	1.21Å	1.25Å
C20	C21	sing	1.51Å	1.52Å
C20	O19	sing	1.43Å	1.42Å
CL1	C17	sing	1.74Å	1.76Å
C21	O23	sing	1.34Å	1.25Å
C15	C17	doub	1.38Å	1.38Å	Aromatic
C15	C12	sing	1.39Å	1.39Å	Aromatic
O19	C12	sing	1.36Å	1.36Å
C17	C16	sing	1.39Å	1.37Å	Aromatic
C12	C13	doub	1.40Å	1.39Å	Aromatic
C16	C14	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.40Å	1.39Å	Aromatic
C13	C10	sing	1.48Å	1.50Å
N9	C10	sing	1.35Å	1.33Å
N9	C8	sing	1.47Å	1.45Å
C10	O11	doub	1.22Å	1.22Å
C8	C2	sing	1.51Å	1.53Å
C2	C3	doub	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C3	C5	sing	1.38Å	1.39Å	Aromatic
C1	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C4	C6	sing	1.38Å	1.39Å	Aromatic
C6	BR7	sing	1.89Å	1.89Å
O23	H1	sing	0.97Å	0.95Å
C20	H2	sing	1.09Å	1.10Å
C20	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
N9	H7	sing	0.97Å	1.00Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.08Å	1.08Å
C5	H11	sing	1.08Å	1.08Å
C4	H12	sing	1.08Å	1.08Å
C1	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	C21	C20	115.4°	120.0°
O22	C21	O23	126.0°	120.0°
C21	C20	O19	110.6°	109.5°
C20	C21	O23	118.6°	120.0°
C21	C20	H2	109.2°	109.5°
C21	C20	H3	109.2°	109.5°
C20	O19	C12	120.3°	117.0°
O19	C20	H2	109.2°	109.5°
O19	C20	H3	109.2°	109.5°
CL1	C17	C15	118.4°	119.9°
CL1	C17	C16	118.8°	119.8°
C21	O23	H1	109.5°	116.9°
C17	C15	C12	118.9°	120.1°
C15	C17	C16	122.8°	120.4°
C17	C15	H4	120.5°	119.9°
C15	C12	O19	121.4°	120.1°
C15	C12	C13	119.6°	119.7°
C12	C15	H4	120.5°	120.0°
O19	C12	C13	119.0°	120.2°
C17	C16	C14	117.6°	120.3°
C17	C16	H5	121.2°	119.9°
C12	C13	C14	119.5°	119.7°
C12	C13	C10	123.5°	120.2°
C16	C14	C13	121.6°	119.9°
C14	C16	H5	121.2°	119.8°
C16	C14	H6	119.2°	120.1°
C14	C13	C10	116.8°	120.1°
C13	C14	H6	119.2°	120.0°
C13	C10	N9	117.9°	120.0°
C13	C10	O11	121.1°	120.0°
C10	N9	C8	122.0°	119.9°
N9	C10	O11	120.6°	120.1°
C10	N9	H7	119.0°	120.0°
N9	C8	C2	110.3°	109.4°
C8	N9	H7	119.0°	120.0°
N9	C8	H8	109.3°	109.5°
N9	C8	H9	109.3°	109.5°
C8	C2	C3	122.5°	120.0°
C8	C2	C1	118.6°	120.0°
C2	C8	H8	109.3°	109.5°
C2	C8	H9	109.3°	109.4°
C3	C2	C1	119.0°	120.0°
C2	C3	C5	120.5°	120.0°
C2	C3	H10	119.7°	120.0°
C2	C1	C4	120.8°	120.0°
C2	C1	H13	119.6°	120.0°
C3	C5	C6	119.6°	120.0°
C5	C3	H10	119.7°	120.0°
C3	C5	H11	120.2°	120.0°
C1	C4	C6	119.4°	120.0°
C1	C4	H12	120.3°	120.0°
C4	C1	H13	119.6°	120.0°
C5	C6	C4	120.7°	120.0°
C5	C6	BR7	119.0°	120.0°
C6	C5	H11	120.2°	120.0°
C4	C6	BR7	120.3°	120.0°
C6	C4	H12	120.3°	120.0°
H2	C20	H3	109.5°	109.5°
H8	C8	H9	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	C21	C20	O23	178.7°	180.0°
O22	C21	C20	O19	165.2°	0.0°
O22	C21	O23	H1	0.0°	0.0°
O22	C21	C20	H2	74.6°	120.0°
O22	C21	C20	H3	45.0°	120.0°
C21	C20	O19	H2	120.2°	120.0°
C21	C20	O19	H3	120.2°	120.0°
C21	C20	O19	C12	74.4°	180.0°
C20	C21	O23	H1	178.5°	180.0°
C21	C20	H2	H3	119.5°	120.0°
O19	C20	C21	O23	16.1°	180.0°
C20	O19	C12	C15	20.4°	0.3°
C20	O19	C12	C13	161.9°	180.0°
O19	C20	H2	H3	119.5°	120.0°
CL1	C17	C15	C16	179.1°	180.0°
CL1	C17	C15	C12	180.0°	180.0°
CL1	C17	C16	C14	179.5°	180.0°
CL1	C17	C15	H4	0.0°	0.0°
CL1	C17	C16	H5	0.5°	0.0°
O23	C21	C20	H2	104.0°	60.0°
O23	C21	C20	H3	136.3°	60.0°
C17	C15	C12	H4	180.0°	180.0°
C17	C15	C12	O19	177.4°	180.0°
C17	C15	C12	C13	0.2°	0.3°
C15	C17	C16	C14	0.4°	0.0°
C15	C17	C16	H5	179.6°	180.0°
C15	C12	O19	C13	177.7°	179.7°
C12	C15	C17	C16	0.8°	0.0°
C15	C12	C13	C14	0.7°	0.6°
C15	C12	C13	C10	176.3°	179.7°
O19	C12	C13	C14	178.5°	179.7°
O19	C12	C13	C10	6.0°	0.0°
C12	O19	C20	H2	165.4°	60.0°
C12	O19	C20	H3	45.8°	60.0°
O19	C12	C15	H4	2.6°	0.0°
C17	C16	C14	H5	180.0°	180.0°
C17	C16	C14	C13	0.6°	0.3°
C16	C17	C15	H4	179.1°	180.0°
C17	C16	C14	H6	179.4°	180.0°
C12	C13	C14	C16	1.2°	0.6°
C12	C13	C14	C10	175.9°	179.7°
C12	C13	C10	N9	28.9°	180.0°
C12	C13	C10	O11	158.1°	0.0°
C13	C12	C15	H4	179.7°	179.8°
C12	C13	C14	H6	178.8°	179.7°
C16	C14	C13	H6	180.0°	179.7°
C16	C14	C13	C10	177.1°	179.7°
C14	C13	C10	N9	146.8°	0.3°
C14	C13	C10	O11	26.2°	179.7°
C13	C14	C16	H5	179.4°	179.7°
C13	C10	N9	O11	173.1°	180.0°
C13	C10	N9	C8	175.6°	180.0°
C10	C13	C14	H6	3.0°	0.0°
C13	C10	N9	H7	4.4°	0.0°
C10	N9	C8	H7	180.0°	179.9°
C10	N9	C8	C2	100.1°	180.0°
C10	N9	C8	H8	139.8°	60.0°
C10	N9	C8	H9	20.1°	60.1°
C8	N9	C10	O11	2.5°	0.0°
N9	C8	C2	H8	120.1°	120.1°
N9	C8	C2	H9	120.1°	119.9°
N9	C8	C2	C3	16.2°	90.0°
N9	C8	C2	C1	162.4°	90.3°
N9	C8	H8	H9	119.6°	120.0°
O11	C10	N9	H7	177.5°	180.0°
C8	C2	C3	C1	178.6°	179.7°
C8	C2	C3	C5	179.3°	179.9°
C8	C2	C1	C4	179.6°	179.8°
C2	C8	N9	H7	79.9°	0.1°
C2	C8	H8	H9	119.6°	120.0°
C8	C2	C3	H10	0.7°	0.0°
C8	C2	C1	H13	0.4°	0.1°
C2	C3	C5	H10	180.0°	180.0°
C3	C2	C1	C4	1.0°	0.5°
C2	C3	C5	C6	0.3°	0.1°
C3	C2	C8	H8	136.3°	30.0°
C3	C2	C8	H9	104.0°	150.0°
C2	C3	C5	H11	179.7°	180.0°
C3	C2	C1	H13	179.0°	179.8°
C1	C2	C3	C5	0.7°	0.2°
C2	C1	C4	H13	180.0°	179.7°
C2	C1	C4	C6	0.8°	0.5°
C1	C2	C8	H8	42.3°	149.7°
C1	C2	C8	H9	77.4°	29.7°
C1	C2	C3	H10	179.3°	179.7°
C2	C1	C4	H12	179.2°	179.7°
C3	C5	C6	H11	180.0°	179.9°
C3	C5	C6	C4	0.2°	0.1°
C3	C5	C6	BR7	178.3°	180.0°
C1	C4	C6	C5	0.4°	0.2°
C1	C4	C6	H12	180.0°	179.8°
C1	C4	C6	BR7	178.1°	179.7°
C5	C6	C4	BR7	178.5°	180.0°
C6	C5	C3	H10	179.6°	180.0°
C5	C6	C4	H12	179.6°	180.0°
C4	C6	C5	H11	179.8°	180.0°
C6	C4	C1	H13	179.2°	179.8°
BR7	C6	C5	H11	1.7°	0.1°
BR7	C6	C4	H12	1.9°	0.1°
H5	C16	C14	H6	0.6°	0.1°
H7	N9	C8	H8	40.2°	120.0°
H7	N9	C8	H9	159.9°	120.0°
H10	C3	C5	H11	0.3°	0.1°
H12	C4	C1	H13	0.8°	0.0°

Release date:	2014-04-30
Definition date:	2013-07-11
Last modified:	2014-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	4LAU