A1BYP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O34	C1	doub	1.21Å	1.25Å
F17	C14	sing	1.40Å	1.33Å
F16	C14	sing	1.40Å	1.34Å
F19	C13	sing	1.40Å	1.35Å
C14	C13	sing	1.53Å	1.53Å
C14	F15	sing	1.40Å	1.33Å
F32	C3	sing	1.40Å	1.35Å
F33	C3	sing	1.40Å	1.35Å
C1	C3	sing	1.51Å	1.56Å
C1	O2	sing	1.34Å	1.23Å
C13	F18	sing	1.40Å	1.37Å
C13	C12	sing	1.53Å	1.56Å
C3	O4	sing	1.43Å	1.39Å
F20	C12	sing	1.40Å	1.36Å
F21	C12	sing	1.40Å	1.33Å
C12	C11	sing	1.53Å	1.54Å
O4	C5	sing	1.43Å	1.38Å
F30	C5	sing	1.40Å	1.34Å
C11	O10	sing	1.43Å	1.38Å
C11	F22	sing	1.40Å	1.34Å
C11	F23	sing	1.40Å	1.34Å
C5	F31	sing	1.40Å	1.33Å
C5	C6	sing	1.53Å	1.54Å
O10	C9	sing	1.43Å	1.38Å
O7	C6	sing	1.43Å	1.37Å
O7	C8	sing	1.43Å	1.38Å
C6	F28	sing	1.40Å	1.34Å
C6	F29	sing	1.40Å	1.34Å
F25	C9	sing	1.40Å	1.34Å
C9	C8	sing	1.53Å	1.53Å
C9	F24	sing	1.40Å	1.34Å
C8	F27	sing	1.40Å	1.34Å
C8	F26	sing	1.40Å	1.35Å
O2	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O34	C1	C3	116.2°	120.0°
O34	C1	O2	126.3°	120.0°
F17	C14	F16	107.6°	109.5°
F17	C14	C13	110.8°	109.5°
F17	C14	F15	107.9°	109.4°
F16	C14	C13	111.9°	109.5°
F16	C14	F15	107.8°	109.5°
F19	C13	C14	103.7°	109.4°
F19	C13	F18	109.1°	109.4°
F19	C13	C12	108.3°	109.5°
C13	C14	F15	110.7°	109.5°
C14	C13	F18	107.9°	109.5°
C14	C13	C12	117.8°	109.5°
F32	C3	F33	105.2°	109.5°
F32	C3	C1	107.6°	109.5°
F32	C3	O4	109.3°	109.5°
F33	C3	C1	105.8°	109.4°
F33	C3	O4	107.2°	109.5°
C3	C1	O2	117.5°	120.0°
C1	C3	O4	120.6°	109.5°
C1	O2	H1	109.5°	117.0°
F18	C13	C12	109.6°	109.5°
C13	C12	F20	108.2°	109.4°
C13	C12	F21	105.8°	109.5°
C13	C12	C11	121.1°	109.5°
C3	O4	C5	122.0°	114.0°
F20	C12	F21	107.1°	109.5°
F20	C12	C11	107.7°	109.5°
F21	C12	C11	106.1°	109.5°
C12	C11	O10	108.4°	109.4°
C12	C11	F22	108.8°	109.5°
C12	C11	F23	109.4°	109.5°
O4	C5	F30	112.0°	109.4°
O4	C5	F31	111.5°	109.5°
O4	C5	C6	107.9°	109.5°
F30	C5	F31	107.1°	109.5°
F30	C5	C6	109.8°	109.5°
O10	C11	F22	111.5°	109.5°
O10	C11	F23	111.3°	109.4°
C11	O10	C9	121.8°	114.0°
F22	C11	F23	107.4°	109.5°
F31	C5	C6	108.6°	109.5°
C5	C6	O7	108.3°	109.4°
C5	C6	F28	109.5°	109.5°
C5	C6	F29	109.4°	109.5°
O10	C9	F25	111.7°	109.5°
O10	C9	C8	107.7°	109.4°
O10	C9	F24	112.1°	109.5°
C6	O7	C8	120.5°	114.0°
O7	C6	F28	111.3°	109.5°
O7	C6	F29	111.2°	109.4°
O7	C8	C9	107.6°	109.5°
O7	C8	F27	111.5°	109.4°
O7	C8	F26	111.4°	109.5°
F28	C6	F29	107.1°	109.5°
F25	C9	C8	109.2°	109.4°
F25	C9	F24	107.4°	109.4°
C8	C9	F24	108.8°	109.5°
C9	C8	F27	109.5°	109.5°
C9	C8	F26	109.3°	109.5°
F27	C8	F26	107.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O34	C1	C3	F32	54.6°	120.0°
O34	C1	C3	F33	57.5°	120.1°
O34	C1	C3	O2	179.5°	179.9°
O34	C1	C3	O4	179.2°	0.1°
O34	C1	O2	H1	0.0°	0.0°
F17	C14	F16	C13	122.0°	120.0°
F17	C14	F16	F15	116.1°	120.0°
F17	C14	C13	F19	60.5°	179.9°
F17	C14	C13	F15	119.6°	119.9°
F17	C14	C13	F18	176.1°	60.0°
F17	C14	C13	C12	59.2°	60.1°
F16	C14	C13	F19	59.6°	60.0°
F16	C14	C13	F15	120.3°	120.0°
F16	C14	C13	F18	56.0°	179.9°
F16	C14	C13	C12	179.3°	60.0°
F19	C13	C14	F18	115.6°	119.9°
F19	C13	C14	C12	119.7°	120.0°
F19	C13	C14	F15	179.9°	60.0°
F19	C13	F18	C12	118.5°	120.0°
F19	C13	C12	F20	82.2°	180.0°
F19	C13	C12	F21	32.4°	60.0°
F19	C13	C12	C11	152.9°	60.0°
C14	C13	F18	C12	129.4°	120.1°
C14	C13	C12	F20	35.1°	60.0°
C14	C13	C12	F21	149.6°	59.9°
C14	C13	C12	C11	89.9°	180.0°
F15	C14	C13	F18	64.2°	59.9°
F15	C14	C13	C12	60.4°	180.0°
F32	C3	F33	C1	113.7°	119.9°
F32	C3	F33	O4	116.3°	120.0°
F32	C3	C1	O4	126.2°	120.1°
F32	C3	C1	O2	125.9°	59.9°
F32	C3	O4	C5	61.4°	60.0°
F33	C3	C1	O4	121.7°	120.0°
F33	C3	C1	O2	122.0°	60.0°
F33	C3	O4	C5	175.0°	60.0°
C1	C3	O4	C5	64.0°	180.0°
C3	C1	O2	H1	179.4°	179.9°
O2	C1	C3	O4	0.3°	180.0°
F18	C13	C12	F20	158.9°	60.0°
F18	C13	C12	F21	86.6°	180.0°
F18	C13	C12	C11	33.9°	59.9°
C13	C12	F20	F21	113.7°	120.0°
C13	C12	F20	C11	132.5°	120.0°
C13	C12	F21	C11	129.9°	120.0°
C13	C12	C11	O10	63.4°	180.0°
C13	C12	C11	F22	175.1°	60.0°
C13	C12	C11	F23	58.1°	60.0°
C3	O4	C5	F30	44.1°	60.0°
C3	O4	C5	F31	75.8°	59.9°
C3	O4	C5	C6	165.0°	180.0°
F20	C12	F21	C11	114.9°	120.0°
F20	C12	C11	O10	61.7°	60.0°
F20	C12	C11	F22	59.7°	60.0°
F20	C12	C11	F23	176.7°	180.0°
F21	C12	C11	O10	176.2°	60.0°
F21	C12	C11	F22	54.8°	180.0°
F21	C12	C11	F23	62.2°	60.0°
C12	C11	O10	F22	119.8°	120.0°
C12	C11	O10	F23	120.4°	120.0°
C12	C11	F22	F23	118.3°	120.0°
C12	C11	O10	C9	161.8°	180.0°
O4	C5	F30	F31	122.5°	120.0°
O4	C5	F30	C6	119.9°	120.0°
O4	C5	F31	C6	118.8°	120.0°
O4	C5	C6	O7	65.6°	180.0°
O4	C5	C6	F28	55.9°	60.0°
O4	C5	C6	F29	173.0°	60.1°
F30	C5	F31	C6	118.4°	120.0°
F30	C5	C6	O7	56.7°	60.0°
F30	C5	C6	F28	178.2°	60.0°
F30	C5	C6	F29	64.6°	180.0°
O10	C11	F22	F23	122.2°	120.0°
C11	O10	C9	F25	105.0°	60.0°
C11	O10	C9	C8	135.1°	180.0°
C11	O10	C9	F24	15.5°	60.0°
F22	C11	O10	C9	42.1°	60.0°
F23	C11	O10	C9	77.8°	60.0°
F31	C5	C6	O7	173.4°	60.0°
F31	C5	C6	F28	65.1°	180.0°
F31	C5	C6	F29	52.1°	60.0°
C5	C6	O7	F28	120.4°	120.0°
C5	C6	O7	F29	120.2°	119.9°
C5	C6	O7	C8	170.5°	180.0°
C5	C6	F28	F29	118.5°	120.0°
O10	C9	C8	O7	56.0°	180.0°
O10	C9	F25	C8	119.0°	120.0°
O10	C9	F25	F24	123.3°	120.1°
O10	C9	C8	F24	121.7°	120.1°
O10	C9	C8	F27	65.3°	60.1°
O10	C9	C8	F26	177.1°	60.0°
O7	C6	F28	F29	121.8°	120.0°
C6	O7	C8	C9	166.0°	180.0°
C6	O7	C8	F27	73.9°	60.0°
C6	O7	C8	F26	46.2°	59.9°
C8	O7	C6	F28	50.1°	60.0°
C8	O7	C6	F29	69.2°	60.1°
O7	C8	C9	F25	65.4°	60.0°
O7	C8	C9	F27	121.4°	119.9°
O7	C8	C9	F26	121.1°	120.0°
O7	C8	C9	F24	177.7°	59.9°
O7	C8	F27	F26	122.4°	120.0°
F25	C9	C8	F24	116.9°	120.0°
F25	C9	C8	F27	173.2°	179.9°
F25	C9	C8	F26	55.7°	60.0°
C9	C8	F27	F26	118.6°	120.1°
F24	C9	C8	F27	56.4°	60.0°
F24	C9	C8	F26	61.1°	180.0°

Release date:	2025-05-21
Definition date:	2025-02-27
Last modified:	2025-05-16
Release status:	REL
Processing site:	RCSB
Derived from:	9NIU