B6U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F27	C20	sing	1.35Å	1.34Å
C21	C20	doub	1.38Å	1.40Å	Aromatic
C21	C22	sing	1.38Å	1.39Å	Aromatic
C20	C19	sing	1.40Å	1.40Å	Aromatic
C22	C23	doub	1.38Å	1.40Å	Aromatic
C31	C32	doub	1.39Å	1.39Å	Aromatic
C31	C30	sing	1.38Å	1.38Å	Aromatic
C32	C1	sing	1.39Å	1.40Å	Aromatic
F28	C14	sing	1.35Å	1.34Å
O8	C7	doub	1.22Å	1.22Å
C19	C15	sing	1.48Å	1.46Å
C19	C24	doub	1.39Å	1.39Å	Aromatic
C30	C29	doub	1.39Å	1.39Å	Aromatic
C23	C24	sing	1.38Å	1.40Å	Aromatic
C23	C25	sing	1.51Å	1.51Å
O26	C25	sing	1.43Å	1.39Å
C14	C15	doub	1.40Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C1	C7	sing	1.48Å	1.48Å
C1	C2	doub	1.41Å	1.41Å	Aromatic
C15	C16	sing	1.40Å	1.40Å	Aromatic
C7	C6	sing	1.47Å	1.46Å
C13	C12	doub	1.39Å	1.39Å	Aromatic
C29	C2	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.48Å	1.50Å
C16	F18	sing	1.35Å	1.34Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C12	C17	sing	1.39Å	1.40Å	Aromatic
C12	N9	sing	1.40Å	1.39Å
C6	N9	sing	1.36Å	1.36Å	Aromatic
C6	C5	doub	1.39Å	1.39Å	Aromatic
N9	N10	sing	1.29Å	1.39Å	Aromatic
C3	C5	sing	1.47Å	1.45Å
C3	O4	doub	1.21Å	1.22Å
C5	N11	sing	1.34Å	1.39Å	Aromatic
N10	N11	doub	1.29Å	1.28Å	Aromatic
C13	H131	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C21	H211	sing	1.08Å	1.08Å
C22	H221	sing	1.08Å	1.08Å
C24	H241	sing	1.08Å	1.08Å
C25	H251	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
O26	H261	sing	0.97Å	0.95Å
C29	H291	sing	1.08Å	1.08Å
C30	H301	sing	1.08Å	1.08Å
C31	H311	sing	1.08Å	1.08Å
C32	H321	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F27	C20	C21	118.2°	120.1°
F27	C20	C19	119.8°	120.1°
C20	C21	C22	118.8°	120.1°
C21	C20	C19	122.0°	119.9°
C20	C21	H211	120.6°	120.0°
C21	C22	C23	121.0°	120.3°
C22	C21	H211	120.6°	120.0°
C21	C22	H221	119.5°	119.9°
C20	C19	C15	120.5°	120.2°
C20	C19	C24	117.5°	119.7°
C22	C23	C24	118.6°	120.1°
C22	C23	C25	120.0°	120.0°
C23	C22	H221	119.5°	119.8°
C32	C31	C30	119.6°	120.4°
C31	C32	C1	121.7°	119.9°
C32	C31	H311	120.2°	119.8°
C31	C32	H321	119.2°	120.0°
C31	C30	C29	119.4°	120.5°
C31	C30	H301	120.3°	119.8°
C30	C31	H311	120.2°	119.8°
C32	C1	C7	121.0°	120.5°
C32	C1	C2	118.8°	119.7°
C1	C32	H321	119.2°	120.1°
F28	C14	C15	118.7°	120.0°
F28	C14	C13	117.7°	120.0°
O8	C7	C1	121.8°	120.1°
O8	C7	C6	118.8°	120.1°
C15	C19	C24	122.0°	120.1°
C19	C15	C14	123.7°	120.1°
C19	C15	C16	121.7°	120.1°
C19	C24	C23	122.1°	119.9°
C19	C24	H241	118.9°	120.1°
C30	C29	C2	121.9°	119.8°
C30	C29	H291	119.0°	120.1°
C29	C30	H301	120.3°	119.8°
C24	C23	C25	121.4°	119.9°
C23	C24	H241	119.0°	120.0°
C23	C25	O26	107.9°	109.5°
C23	C25	H251	109.9°	109.5°
C23	C25	H252	109.9°	109.5°
O26	C25	H251	109.9°	109.5°
O26	C25	H252	109.8°	109.4°
C25	O26	H261	109.5°	114.0°
C15	C14	C13	123.6°	119.9°
C14	C15	C16	114.6°	119.8°
C14	C13	C12	119.0°	120.1°
C14	C13	H131	120.5°	120.0°
C7	C1	C2	120.2°	119.8°
C1	C7	C6	119.4°	119.8°
C1	C2	C29	118.5°	119.7°
C1	C2	C3	119.7°	119.9°
C15	C16	F18	119.3°	120.0°
C15	C16	C17	124.3°	120.0°
C7	C6	N9	133.6°	133.9°
C7	C6	C5	120.3°	120.5°
C13	C12	C17	120.3°	120.1°
C13	C12	N9	120.4°	119.9°
C12	C13	H131	120.5°	120.0°
C29	C2	C3	121.8°	120.4°
C2	C29	H291	119.0°	120.0°
C2	C3	C5	118.6°	119.7°
C2	C3	O4	121.1°	120.2°
F18	C16	C17	116.4°	120.0°
C16	C17	C12	118.3°	120.1°
C16	C17	H171	120.8°	120.0°
C17	C12	N9	119.3°	119.9°
C12	C17	H171	120.9°	119.9°
C12	N9	C6	130.8°	126.0°
C12	N9	N10	121.4°	125.9°
N9	C6	C5	106.2°	105.6°
C6	N9	N10	107.8°	108.1°
C6	C5	C3	121.8°	120.3°
C6	C5	N11	107.2°	105.9°
N9	N10	N11	109.5°	111.2°
C5	C3	O4	120.4°	120.1°
C3	C5	N11	131.0°	133.8°
C5	N11	N10	109.3°	109.1°
H251	C25	H252	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F27	C20	C21	C19	179.7°	179.8°
F27	C20	C21	C22	179.7°	179.8°
F27	C20	C19	C15	1.4°	0.3°
F27	C20	C19	C24	179.4°	179.8°
F27	C20	C21	H211	0.3°	0.2°
C20	C21	C22	H211	180.0°	180.0°
C20	C21	C22	C23	0.0°	0.0°
C21	C20	C19	C15	179.0°	180.0°
C21	C20	C19	C24	1.0°	0.0°
C20	C21	C22	H221	180.0°	180.0°
C22	C21	C20	C19	0.6°	0.0°
C21	C22	C23	H221	180.0°	180.0°
C21	C22	C23	C24	0.2°	0.0°
C21	C22	C23	C25	179.8°	180.0°
C20	C19	C15	C24	177.9°	180.0°
C20	C19	C24	C23	0.7°	0.0°
C20	C19	C15	C14	53.1°	90.3°
C20	C19	C15	C16	125.0°	90.0°
C19	C20	C21	H211	179.4°	180.0°
C20	C19	C24	H241	179.3°	180.0°
C22	C23	C24	C19	0.1°	0.0°
C22	C23	C24	C25	179.6°	180.0°
C22	C23	C25	O26	31.4°	90.0°
C23	C22	C21	H211	180.0°	180.0°
C22	C23	C24	H241	179.9°	180.0°
C22	C23	C25	H251	88.3°	150.0°
C22	C23	C25	H252	151.2°	30.0°
C32	C31	C30	H311	180.0°	179.5°
C31	C32	C1	H321	180.0°	179.5°
C32	C31	C30	C29	1.4°	0.2°
C31	C32	C1	C7	179.1°	179.8°
C31	C32	C1	C2	0.6°	0.5°
C32	C31	C30	H301	178.6°	179.8°
C30	C31	C32	C1	1.4°	0.5°
C31	C30	C29	H301	180.0°	180.0°
C31	C30	C29	C2	0.8°	0.0°
C31	C30	C29	H291	179.2°	180.0°
C30	C31	C32	H321	178.6°	180.0°
C32	C1	C7	O8	0.4°	0.3°
C32	C1	C7	C2	179.7°	179.7°
C32	C1	C7	C6	179.8°	179.7°
C32	C1	C2	C29	0.0°	0.3°
C32	C1	C2	C3	179.9°	179.7°
C1	C32	C31	H311	178.6°	180.0°
F28	C14	C15	C19	1.6°	0.2°
F28	C14	C15	C13	179.5°	179.9°
F28	C14	C15	C16	179.8°	180.0°
F28	C14	C13	C12	179.9°	180.0°
F28	C14	C13	H131	0.1°	0.2°
O8	C7	C1	C6	179.4°	180.0°
O8	C7	C1	C2	179.9°	180.0°
O8	C7	C6	N9	0.1°	0.0°
O8	C7	C6	C5	179.9°	180.0°
C15	C19	C24	C23	178.7°	180.0°
C19	C15	C14	C16	178.2°	179.7°
C19	C15	C14	C13	178.9°	179.6°
C19	C15	C16	F18	1.1°	0.3°
C19	C15	C16	C17	179.0°	180.0°
C15	C19	C24	H241	1.3°	0.0°
C19	C24	C23	H241	180.0°	180.0°
C19	C24	C23	C25	179.5°	180.0°
C24	C19	C15	C14	129.0°	89.7°
C24	C19	C15	C16	52.9°	90.0°
C30	C29	C2	C1	0.1°	0.0°
C30	C29	C2	H291	180.0°	180.0°
C30	C29	C2	C3	180.0°	180.0°
C29	C30	C31	H311	178.6°	179.8°
C24	C23	C25	O26	148.2°	90.0°
C24	C23	C22	H221	179.8°	180.0°
C24	C23	C25	H251	92.1°	30.0°
C24	C23	C25	H252	28.4°	150.0°
C23	C25	O26	H251	119.8°	120.0°
C23	C25	O26	H252	119.7°	120.0°
C25	C23	C22	H221	0.2°	0.0°
C25	C23	C24	H241	0.5°	0.0°
C23	C25	H251	H252	120.8°	120.0°
C23	C25	O26	H261	180.0°	179.9°
O26	C25	H251	H252	120.7°	120.0°
C15	C14	C13	C12	0.4°	0.1°
C14	C15	C16	F18	179.4°	180.0°
C14	C15	C16	C17	0.7°	0.3°
C15	C14	C13	H131	179.6°	179.7°
C13	C14	C15	C16	0.6°	0.1°
C14	C13	C12	H131	180.0°	179.8°
C14	C13	C12	C17	0.2°	0.3°
C14	C13	C12	N9	179.6°	179.8°
C7	C1	C2	C29	179.7°	180.0°
C7	C1	C2	C3	0.2°	0.0°
C1	C7	C6	N9	179.5°	179.9°
C1	C7	C6	C5	0.5°	0.0°
C7	C1	C32	H321	1.0°	0.2°
C2	C1	C7	C6	0.5°	0.0°
C1	C2	C29	C3	179.9°	180.0°
C1	C2	C3	C5	0.2°	0.0°
C1	C2	C3	O4	179.5°	180.0°
C1	C2	C29	H291	179.9°	179.9°
C2	C1	C32	H321	179.4°	179.9°
C15	C16	F18	C17	179.9°	179.7°
C15	C16	C17	C12	0.5°	0.6°
C15	C16	C17	H171	179.5°	179.9°
C7	C6	N9	C12	0.1°	0.0°
C7	C6	N9	C5	180.0°	180.0°
C7	C6	N9	N10	180.0°	180.0°
C7	C6	C5	C3	0.1°	0.0°
C7	C6	C5	N11	179.7°	179.9°
C13	C12	C17	C16	0.2°	0.6°
C13	C12	C17	N9	179.4°	180.0°
C13	C12	N9	C6	59.6°	145.0°
C13	C12	N9	N10	120.6°	35.0°
C13	C12	C17	H171	179.8°	179.9°
C29	C2	C3	C5	179.9°	180.0°
C29	C2	C3	O4	0.6°	0.0°
C2	C29	C30	H301	179.2°	180.0°
C2	C3	C5	C6	0.3°	0.0°
C2	C3	C5	O4	179.3°	180.0°
C2	C3	C5	N11	180.0°	179.9°
C3	C2	C29	H291	0.0°	0.1°
F18	C16	C17	C12	179.6°	179.7°
F18	C16	C17	H171	0.4°	0.2°
C16	C17	C12	H171	180.0°	179.5°
C16	C17	C12	N9	179.6°	179.4°
C17	C12	N9	C6	121.0°	35.0°
C17	C12	N9	N10	58.8°	144.9°
C17	C12	C13	H131	179.8°	180.0°
C12	N9	C6	N10	179.9°	179.9°
C12	N9	C6	C5	179.9°	180.0°
C12	N9	N10	N11	179.6°	179.9°
N9	C12	C13	H131	0.4°	0.0°
N9	C12	C17	H171	0.3°	0.1°
N9	C6	C5	C3	179.9°	180.0°
N9	C6	C5	N11	0.3°	0.1°
C6	N9	N10	N11	0.2°	0.0°
C5	C6	N9	N10	0.1°	0.1°
C6	C5	C3	N11	179.7°	179.9°
C6	C5	C3	O4	179.6°	180.0°
C6	C5	N11	N10	0.4°	0.1°
N9	N10	N11	C5	0.4°	0.0°
C3	C5	N11	N10	179.8°	180.0°
O4	C3	C5	N11	0.6°	0.0°
H211	C21	C22	H221	0.0°	0.0°
H251	C25	O26	H261	60.3°	60.0°
H252	C25	O26	H261	60.2°	60.0°
H291	C29	C30	H301	0.8°	0.0°
H301	C30	C31	H311	1.4°	0.3°
H311	C31	C32	H321	1.4°	0.4°

Release date:	2020-09-30
Definition date:	2019-01-17
Last modified:	2020-09-25
Release status:	REL
Processing site:	PDBJ
Derived from:	6J41