ULS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C9	sing	1.54Å	1.55Å
C5	C6	sing	1.54Å	1.57Å
C9	C8	sing	1.51Å	1.53Å
C6	O1	sing	1.43Å	1.45Å
C6	C7	sing	1.51Å	1.49Å
O2	C13	sing	1.36Å	1.32Å
O2	C2	sing	1.36Å	1.32Å
C8	C2	doub	1.39Å	1.34Å	Aromatic
C8	C7	sing	1.38Å	1.36Å	Aromatic
C12	C13	doub	1.39Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.39Å	1.38Å	Aromatic
F4	C11	sing	1.35Å	1.35Å
C2	C3	sing	1.39Å	1.40Å	Aromatic
C11	C10	doub	1.38Å	1.36Å	Aromatic
C7	C1	doub	1.38Å	1.40Å	Aromatic
C14	C15	doub	1.40Å	1.39Å	Aromatic
C10	C15	sing	1.40Å	1.37Å	Aromatic
C15	C16	sing	1.43Å	1.29Å
C3	N1	doub	1.32Å	1.34Å	Aromatic
C1	N1	sing	1.32Å	1.35Å	Aromatic
C1	C4	sing	1.51Å	1.51Å
C16	N2	trip	1.14Å	1.18Å
F2	C4	sing	1.40Å	1.32Å
C4	F3	sing	1.40Å	1.30Å
C4	F1	sing	1.40Å	1.31Å
C10	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
O1	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C5	C6	108.0°	102.4°
C5	C9	C8	99.9°	105.1°
C5	C9	H5	111.8°	110.3°
C5	C9	H6	111.8°	110.3°
C9	C5	H7	109.8°	110.8°
C9	C5	H8	109.8°	110.8°
C5	C6	O1	110.3°	110.3°
C5	C6	C7	104.7°	105.2°
C6	C5	H7	109.9°	110.8°
C6	C5	H8	109.8°	110.8°
C5	C6	H9	109.8°	110.3°
C9	C8	C2	126.3°	131.5°
C9	C8	C7	115.9°	109.9°
C8	C9	H5	111.8°	110.3°
C8	C9	H6	111.8°	110.3°
O1	C6	C7	109.5°	110.3°
O1	C6	H9	111.4°	110.2°
C6	O1	H10	109.5°	114.0°
C6	C7	C8	109.5°	109.7°
C6	C7	C1	132.1°	131.2°
C7	C6	H9	110.8°	110.4°
C13	O2	C2	122.0°	118.0°
O2	C13	C12	118.7°	120.0°
O2	C13	C14	117.5°	119.9°
O2	C2	C8	113.9°	120.5°
O2	C2	C3	121.3°	120.5°
C2	C8	C7	117.9°	118.6°
C8	C2	C3	124.9°	118.9°
C8	C7	C1	118.4°	119.1°
C13	C12	C11	116.5°	120.2°
C12	C13	C14	123.8°	120.1°
C13	C12	H3	121.8°	119.9°
C12	C11	F4	124.6°	119.9°
C12	C11	C10	121.3°	120.2°
C11	C12	H3	121.7°	119.9°
C13	C14	C15	117.7°	119.8°
C13	C14	H2	121.2°	120.1°
F4	C11	C10	114.1°	119.9°
C2	C3	N1	115.9°	120.7°
C2	C3	H4	122.0°	119.7°
C11	C10	C15	121.6°	119.9°
C11	C10	H1	119.2°	120.0°
C7	C1	N1	121.5°	120.9°
C7	C1	C4	121.5°	119.6°
C14	C15	C10	119.2°	119.8°
C14	C15	C16	124.9°	120.1°
C15	C14	H2	121.2°	120.1°
C10	C15	C16	115.9°	120.1°
C15	C10	H1	119.2°	120.0°
C15	C16	N2	178.0°	180.0°
C3	N1	C1	121.4°	121.8°
N1	C3	H4	122.1°	119.7°
N1	C1	C4	117.0°	119.6°
C1	C4	F2	110.8°	109.5°
C1	C4	F3	106.1°	109.5°
C1	C4	F1	111.5°	109.5°
F2	C4	F3	112.3°	109.5°
F2	C4	F1	108.6°	109.5°
F3	C4	F1	107.5°	109.4°
H5	C9	H6	109.5°	110.3°
H7	C5	H8	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C5	C6	H7	119.8°	118.2°
C9	C5	C6	H8	119.8°	118.2°
C5	C9	C8	H5	118.4°	118.9°
C5	C9	C8	H6	118.4°	119.0°
C9	C5	C6	O1	103.6°	145.1°
C9	C5	C6	C7	14.2°	26.2°
C5	C9	C8	C2	171.2°	162.9°
C5	C9	C8	C7	8.4°	17.1°
C5	C9	H5	H6	124.4°	122.1°
C9	C5	H7	H8	120.7°	123.5°
C9	C5	C6	H9	133.2°	92.9°
C6	C5	C9	C8	13.2°	26.1°
C5	C6	O1	C7	114.8°	115.8°
C5	C6	O1	H9	122.2°	122.1°
C5	C6	C7	H9	118.3°	119.0°
C5	C6	C7	C8	8.9°	17.1°
C5	C6	C7	C1	169.1°	162.9°
C6	C5	C9	H5	105.2°	92.8°
C6	C5	C9	H6	131.7°	145.1°
C6	C5	H7	H8	120.7°	123.5°
C5	C6	O1	H10	180.0°	61.4°
C9	C8	C7	C6	0.3°	0.0°
C9	C8	C2	O2	0.3°	0.1°
C9	C8	C2	C7	179.6°	180.0°
C9	C8	C2	C3	178.9°	179.8°
C9	C8	C7	C1	178.0°	180.0°
C8	C9	H5	H6	124.4°	122.1°
C8	C9	C5	H7	106.5°	144.4°
C8	C9	C5	H8	133.0°	92.1°
O1	C6	C7	H9	123.4°	122.0°
O1	C6	C7	C8	109.4°	136.0°
O1	C6	C7	C1	72.6°	43.9°
O1	C6	C5	H7	136.6°	96.7°
O1	C6	C5	H8	16.2°	26.9°
C6	C7	C8	C2	180.0°	180.0°
C6	C7	C8	C1	178.3°	179.9°
C6	C7	C1	N1	179.0°	179.8°
C6	C7	C1	C4	2.6°	0.0°
C7	C6	C5	H7	105.6°	144.4°
C7	C6	C5	H8	134.0°	92.1°
C7	C6	O1	H10	65.2°	177.2°
C13	O2	C2	C8	177.4°	174.1°
O2	C13	C12	C14	179.3°	180.0°
O2	C13	C12	C11	178.4°	179.7°
C13	O2	C2	C3	4.0°	6.2°
O2	C13	C14	C15	179.3°	179.9°
O2	C13	C14	H2	0.6°	0.0°
O2	C13	C12	H3	1.6°	0.0°
O2	C2	C8	C3	178.5°	179.7°
O2	C2	C8	C7	179.3°	180.0°
C2	O2	C13	C12	94.2°	112.3°
C2	O2	C13	C14	86.4°	67.7°
O2	C2	C3	N1	179.6°	180.0°
O2	C2	C3	H4	0.3°	0.0°
C2	C8	C7	C1	1.6°	0.0°
C8	C2	C3	N1	1.2°	0.3°
C8	C2	C3	H4	178.8°	179.8°
C2	C8	C9	H5	70.4°	78.1°
C2	C8	C9	H6	52.8°	44.0°
C7	C8	C2	C3	0.8°	0.2°
C8	C7	C1	N1	3.1°	0.2°
C8	C7	C1	C4	179.5°	180.0°
C7	C8	C9	H5	110.0°	101.9°
C7	C8	C9	H6	126.9°	136.0°
C8	C7	C6	H9	127.3°	102.0°
C13	C12	C11	H3	180.0°	179.7°
C13	C12	C11	F4	179.6°	180.0°
C13	C12	C11	C10	1.5°	0.3°
C12	C13	C14	C15	0.0°	0.1°
C12	C13	C14	H2	180.0°	180.0°
C11	C12	C13	C14	0.9°	0.3°
C12	C11	F4	C10	179.0°	179.7°
C12	C11	C10	C15	1.2°	0.0°
C12	C11	C10	H1	178.8°	180.0°
C13	C14	C15	H2	180.0°	179.9°
C13	C14	C15	C10	0.3°	0.2°
C13	C14	C15	C16	179.0°	180.0°
C14	C13	C12	H3	179.1°	180.0°
F4	C11	C10	C15	179.7°	179.8°
F4	C11	C10	H1	0.3°	0.3°
F4	C11	C12	H3	0.4°	0.3°
C2	C3	N1	H4	180.0°	179.9°
C2	C3	N1	C1	2.6°	0.1°
C11	C10	C15	C14	0.3°	0.2°
C11	C10	C15	H1	180.0°	180.0°
C11	C10	C15	C16	178.5°	180.0°
C10	C11	C12	H3	178.5°	179.9°
C7	C1	N1	C3	3.7°	0.2°
C7	C1	N1	C4	176.5°	179.8°
C7	C1	C4	F2	68.2°	30.0°
C7	C1	C4	F3	53.9°	90.0°
C7	C1	C4	F1	170.7°	150.0°
C1	C7	C6	H9	50.8°	78.1°
C14	C15	C10	C16	178.8°	179.8°
C14	C15	C16	N2	19.0°	42.8°
C14	C15	C10	H1	179.7°	179.8°
C10	C15	C16	N2	162.3°	137.4°
C10	C15	C14	H2	179.6°	179.7°
C16	C15	C10	H1	1.5°	0.0°
C16	C15	C14	H2	1.0°	0.1°
C3	N1	C1	C4	179.8°	180.0°
N1	C1	C4	F2	115.3°	149.8°
N1	C1	C4	F3	122.6°	90.2°
N1	C1	C4	F1	5.8°	29.8°
C1	N1	C3	H4	177.4°	180.0°
C1	C4	F2	F3	118.5°	120.0°
C1	C4	F2	F1	122.7°	120.0°
C1	C4	F3	F1	119.4°	120.0°
F2	C4	F3	F1	119.4°	120.0°
H5	C9	C5	H7	135.0°	25.4°
H5	C9	C5	H8	14.6°	148.9°
H6	C9	C5	H7	11.9°	96.7°
H6	C9	C5	H8	108.6°	26.8°
H7	C5	C6	H9	13.4°	25.3°
H8	C5	C6	H9	107.0°	148.9°
H9	C6	O1	H10	57.8°	60.7°

Release date:	2021-05-26
Definition date:	2020-05-22
Last modified:	2021-05-21
Release status:	REL
Processing site:	RCSB
Derived from:	6X37