A4K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O10	C10	doub	1.21Å	1.23Å
C14	C12	sing	1.53Å	1.55Å
C9	C10	sing	1.47Å	1.49Å
C9	C8	doub	1.33Å	1.35Å
C10	C11	sing	1.51Å	1.52Å
C13	C8	sing	1.51Å	1.51Å
C8	C7	sing	1.50Å	1.54Å
C11	C12	sing	1.54Å	1.55Å
C12	C7	sing	1.53Å	1.58Å
C12	C15	sing	1.53Å	1.54Å
O7	C7	sing	1.43Å	1.43Å
C7	C5	sing	1.47Å	1.48Å
C5	C4	trip	1.17Å	1.20Å
C4	C3	sing	1.43Å	1.43Å
F21	C6	sing	1.40Å	1.36Å
O11	C1	doub	1.22Å	1.26Å
C3	C6	sing	1.51Å	1.50Å
C3	C2	doub	1.35Å	1.35Å
F22	C6	sing	1.40Å	1.36Å
C6	F20	sing	1.40Å	1.36Å
C1	C2	sing	1.42Å	1.52Å
C1	O12	sing	1.35Å	1.26Å
C2	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
O12	H14	sing	0.97Å	0.95Å
O7	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O10	C10	C9	118.4°	121.1°
O10	C10	C11	121.9°	121.1°
C14	C12	C11	108.3°	109.5°
C14	C12	C7	113.0°	109.5°
C14	C12	C15	104.6°	109.6°
C12	C14	H8	109.5°	109.4°
C12	C14	H9	109.5°	109.5°
C12	C14	H10	109.5°	109.5°
C10	C9	C8	121.6°	120.6°
C9	C10	C11	119.6°	117.8°
C10	C9	H2	119.2°	119.7°
C9	C8	C13	119.3°	118.4°
C9	C8	C7	122.5°	123.2°
C8	C9	H2	119.2°	119.6°
C10	C11	C12	113.6°	107.3°
C10	C11	H3	108.4°	109.9°
C10	C11	H4	108.5°	109.9°
C13	C8	C7	118.2°	118.4°
C8	C13	H5	109.5°	109.5°
C8	C13	H6	109.5°	109.5°
C8	C13	H7	109.5°	109.5°
C8	C7	C12	112.4°	111.1°
C8	C7	O7	109.0°	109.2°
C8	C7	C5	106.9°	109.2°
C11	C12	C7	110.5°	109.0°
C11	C12	C15	108.2°	109.6°
C12	C11	H3	108.4°	109.9°
C12	C11	H4	108.4°	109.9°
C7	C12	C15	112.0°	109.6°
C12	C7	O7	109.4°	109.1°
C12	C7	C5	112.7°	109.1°
C12	C15	H11	109.5°	109.5°
C12	C15	H12	109.5°	109.4°
C12	C15	H13	109.5°	109.5°
O7	C7	C5	106.2°	109.1°
C7	O7	H15	109.5°	114.0°
C7	C5	C4	177.6°	180.0°
C5	C4	C3	177.8°	179.9°
C4	C3	C6	115.5°	120.0°
C4	C3	C2	123.5°	120.0°
F21	C6	C3	112.9°	109.5°
F21	C6	F22	106.0°	109.5°
F21	C6	F20	106.5°	109.5°
O11	C1	C2	118.1°	120.0°
O11	C1	O12	129.3°	120.0°
C6	C3	C2	121.1°	120.0°
C3	C6	F22	110.6°	109.5°
C3	C6	F20	114.2°	109.4°
C3	C2	C1	129.9°	120.0°
C3	C2	H1	115.0°	120.0°
F22	C6	F20	106.1°	109.5°
C2	C1	O12	112.6°	120.0°
C1	C2	H1	115.1°	120.0°
C1	O12	H14	109.5°	114.0°
H3	C11	H4	109.5°	110.0°
H5	C13	H6	109.4°	109.4°
H5	C13	H7	109.5°	109.5°
H6	C13	H7	109.5°	109.4°
H8	C14	H9	109.5°	109.4°
H8	C14	H10	109.5°	109.4°
H9	C14	H10	109.4°	109.5°
H11	C15	H12	109.4°	109.4°
H11	C15	H13	109.4°	109.5°
H12	C15	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O10	C10	C9	C11	179.9°	179.9°
O10	C10	C9	C8	179.7°	168.5°
O10	C10	C11	C12	154.4°	138.0°
O10	C10	C9	H2	0.3°	11.5°
O10	C10	C11	H3	33.8°	18.6°
O10	C10	C11	H4	85.0°	102.6°
C14	C12	C11	C10	76.3°	57.9°
C14	C12	C7	C8	74.2°	67.1°
C14	C12	C11	C7	124.3°	119.8°
C14	C12	C11	C15	112.8°	120.3°
C14	C12	C7	C15	117.8°	120.3°
C14	C12	C7	O7	47.0°	53.3°
C14	C12	C7	C5	164.9°	172.4°
C14	C12	C11	H3	44.3°	61.6°
C14	C12	C11	H4	163.0°	177.3°
C12	C14	H8	H9	120.0°	120.0°
C12	C14	H8	H10	120.0°	120.0°
C12	C14	H9	H10	120.0°	120.1°
C14	C12	C15	H11	180.0°	179.7°
C14	C12	C15	H12	60.0°	59.8°
C14	C12	C15	H13	60.0°	60.3°
C10	C9	C8	H2	180.0°	180.0°
C10	C9	C8	C13	179.9°	179.3°
C10	C9	C8	C7	0.1°	0.4°
C9	C10	C11	C12	25.4°	41.9°
C9	C10	C11	H3	146.1°	161.3°
C9	C10	C11	H4	95.2°	77.5°
C8	C9	C10	C11	0.2°	11.4°
C9	C8	C13	C7	179.9°	179.7°
C9	C8	C7	C12	24.5°	21.9°
C9	C8	C7	O7	146.0°	142.3°
C9	C8	C7	C5	99.6°	98.5°
C9	C8	C13	H5	180.0°	90.3°
C9	C8	C13	H6	60.0°	29.7°
C9	C8	C13	H7	60.0°	149.7°
C10	C11	C12	H3	120.6°	119.5°
C10	C11	C12	H4	120.6°	119.4°
C10	C11	C12	C7	47.9°	61.9°
C10	C11	C12	C15	170.8°	178.2°
C11	C10	C9	H2	179.8°	168.6°
C10	C11	H3	H4	118.1°	121.1°
C13	C8	C7	C12	155.6°	157.8°
C13	C8	C7	O7	34.1°	37.4°
C13	C8	C7	C5	80.3°	81.8°
C13	C8	C9	H2	0.1°	0.7°
C8	C13	H5	H6	120.0°	120.0°
C8	C13	H5	H7	120.0°	120.1°
C8	C13	H6	H7	120.0°	120.0°
C8	C7	C12	C11	47.3°	52.7°
C8	C7	C12	O7	121.2°	120.4°
C8	C7	C12	C5	120.9°	120.5°
C8	C7	C12	C15	168.0°	172.6°
C8	C7	O7	C5	114.8°	119.2°
C8	C7	C5	C4	121.4°	57.3°
C7	C8	C9	H2	179.9°	179.6°
C7	C8	C13	H5	0.1°	90.0°
C7	C8	C13	H6	119.9°	150.0°
C7	C8	C13	H7	120.1°	30.1°
C8	C7	O7	H15	180.0°	60.0°
C11	C12	C7	C15	120.7°	119.9°
C11	C12	C7	O7	168.5°	173.2°
C11	C12	C7	C5	73.5°	67.7°
C12	C11	H3	H4	118.1°	121.1°
C11	C12	C14	H8	180.0°	60.0°
C11	C12	C14	H9	60.0°	180.0°
C11	C12	C14	H10	60.0°	59.9°
C11	C12	C15	H11	64.7°	60.0°
C11	C12	C15	H12	175.3°	180.0°
C11	C12	C15	H13	55.3°	60.0°
C12	C7	O7	C5	121.9°	119.1°
C12	C7	C5	C4	2.6°	178.9°
C7	C12	C11	H3	168.6°	178.6°
C7	C12	C11	H4	72.7°	57.5°
C7	C12	C14	H8	57.2°	179.5°
C7	C12	C14	H9	62.8°	60.5°
C7	C12	C14	H10	177.2°	59.6°
C7	C12	C15	H11	57.3°	59.5°
C7	C12	C15	H12	62.7°	60.4°
C7	C12	C15	H13	177.3°	179.5°
C12	C7	O7	H15	56.7°	178.3°
C15	C12	C7	O7	70.8°	67.0°
C15	C12	C7	C5	47.1°	52.2°
C15	C12	C11	H3	68.5°	58.7°
C15	C12	C11	H4	50.2°	62.4°
C15	C12	C14	H8	64.8°	60.2°
C15	C12	C14	H9	175.2°	59.7°
C15	C12	C14	H10	55.2°	179.8°
C12	C15	H11	H12	120.0°	120.0°
C12	C15	H11	H13	120.0°	120.0°
C12	C15	H12	H13	120.0°	120.0°
O7	C7	C5	C4	122.4°	61.9°
C7	C5	C4	C3	26.5°	126.1°
C5	C7	O7	H15	65.2°	59.2°
C5	C4	C3	C6	41.6°	111.1°
C5	C4	C3	C2	138.1°	68.9°
C4	C3	C6	F21	42.3°	60.0°
C4	C3	C6	C2	179.8°	179.9°
C4	C3	C6	F22	76.3°	60.0°
C4	C3	C6	F20	164.1°	180.0°
C4	C3	C2	C1	0.1°	0.1°
C4	C3	C2	H1	179.9°	180.0°
F21	C6	C3	F22	118.6°	120.0°
F21	C6	C3	F20	121.8°	120.0°
F21	C6	C3	C2	137.9°	119.9°
F21	C6	F22	F20	113.0°	120.0°
O11	C1	C2	C3	1.0°	0.4°
O11	C1	C2	O12	179.8°	179.7°
O11	C1	C2	H1	179.0°	179.7°
O11	C1	O12	H14	0.0°	0.3°
C3	C6	F22	F20	124.3°	120.0°
C6	C3	C2	C1	179.8°	180.0°
C6	C3	C2	H1	0.2°	0.1°
C2	C3	C6	F22	103.5°	120.1°
C2	C3	C6	F20	16.1°	0.0°
C3	C2	C1	H1	180.0°	179.9°
C3	C2	C1	O12	178.9°	180.0°
C2	C1	O12	H14	179.8°	180.0°
O12	C1	C2	H1	1.1°	0.1°
H5	C13	H6	H7	120.0°	120.0°
H8	C14	H9	H10	120.0°	119.9°
H11	C15	H12	H13	120.0°	120.0°

Release date:	2018-06-27
Definition date:	2017-08-15
Last modified:	2018-06-22
Release status:	REL
Processing site:	EBI
Derived from:	5OR6