X3U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O02	C03	sing	1.43Å	1.43Å
O02	C01	sing	1.43Å	1.44Å
C03	C04	sing	1.51Å	1.49Å
F25	C24	sing	1.40Å	1.34Å
C04	N05	doub	1.29Å	1.26Å	Aromatic
C04	S23	sing	1.77Å	1.83Å	Aromatic
N05	N06	sing	1.39Å	1.39Å	Aromatic
C08	C07	sing	1.51Å	1.50Å
C08	N09	sing	1.46Å	1.45Å
N06	C07	sing	1.39Å	1.36Å	Aromatic
N06	C22	sing	1.36Å	1.37Å	Aromatic
S23	C22	sing	1.77Å	1.80Å	Aromatic
C07	C20	doub	1.35Å	1.35Å	Aromatic
C22	N21	doub	1.31Å	1.28Å	Aromatic
O19	C18	doub	1.21Å	1.21Å
C20	N21	sing	1.34Å	1.39Å	Aromatic
C20	C24	sing	1.51Å	1.46Å
C24	F26	sing	1.40Å	1.36Å
C24	F27	sing	1.40Å	1.36Å
N09	C18	sing	1.34Å	1.36Å
N09	C10	sing	1.47Å	1.46Å
C18	C17	sing	1.51Å	1.52Å
C10	C11	sing	1.54Å	1.55Å
C17	C11	sing	1.55Å	1.54Å
C12	C11	sing	1.53Å	1.54Å
C12	C13	sing	1.53Å	1.50Å
C13	F15	sing	1.40Å	1.35Å
C13	F14	sing	1.40Å	1.35Å
C13	CL1	sing	1.80Å	1.87Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C03	H5	sing	1.09Å	1.10Å
C03	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C17	H8	sing	1.09Å	1.10Å
C17	H9	sing	1.09Å	1.10Å
C01	H10	sing	1.09Å	1.10Å
C01	H11	sing	1.09Å	1.10Å
C01	H12	sing	1.09Å	1.10Å
C08	H13	sing	1.09Å	1.10Å
C08	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C03	O02	C01	116.6°	114.0°
O02	C03	C04	105.5°	109.5°
O02	C03	H5	110.5°	109.5°
O02	C03	H6	110.5°	109.5°
O02	C01	H10	109.5°	109.5°
O02	C01	H11	109.4°	109.5°
O02	C01	H12	109.5°	109.5°
C03	C04	N05	123.6°	127.0°
C03	C04	S23	119.1°	127.0°
C04	C03	H5	110.5°	109.5°
C04	C03	H6	110.4°	109.4°
F25	C24	C20	113.3°	109.5°
F25	C24	F26	107.3°	109.5°
F25	C24	F27	106.3°	109.5°
N05	C04	S23	117.3°	105.9°
C04	N05	N06	109.4°	119.3°
C04	S23	C22	85.8°	94.3°
N05	N06	C07	132.1°	139.3°
N05	N06	C22	118.9°	115.0°
C07	C08	N09	111.2°	109.5°
C08	C07	N06	122.7°	126.3°
C08	C07	C20	133.7°	126.3°
C07	C08	H13	109.0°	109.4°
C07	C08	H14	109.0°	109.5°
C08	N09	C18	121.0°	124.4°
C08	N09	C10	124.4°	124.4°
N09	C08	H13	109.0°	109.5°
N09	C08	H14	109.0°	109.5°
C07	N06	C22	109.1°	105.6°
N06	C07	C20	103.5°	107.4°
N06	C22	S23	108.6°	105.4°
N06	C22	N21	110.8°	109.6°
S23	C22	N21	140.5°	144.9°
C07	C20	N21	111.6°	108.4°
C07	C20	C24	128.0°	125.8°
C22	N21	C20	105.0°	109.0°
O19	C18	N09	124.2°	124.9°
O19	C18	C17	128.3°	124.9°
N21	C20	C24	120.4°	125.9°
C20	C24	F26	110.8°	109.5°
C20	C24	F27	113.1°	109.4°
F26	C24	F27	105.5°	109.5°
C18	N09	C10	114.7°	111.3°
N09	C18	C17	107.5°	110.1°
N09	C10	C11	103.2°	105.5°
N09	C10	H1	111.0°	110.2°
N09	C10	H2	111.0°	110.4°
C18	C17	C11	104.9°	104.2°
C18	C17	H8	110.6°	110.5°
C18	C17	H9	110.6°	110.6°
C10	C11	C17	103.4°	101.7°
C10	C11	C12	108.0°	111.0°
C11	C10	H1	111.0°	110.2°
C11	C10	H2	111.0°	110.2°
C10	C11	H7	110.4°	111.0°
C17	C11	C12	113.8°	111.0°
C17	C11	H7	110.4°	111.0°
C11	C17	H8	110.6°	110.5°
C11	C17	H9	110.6°	110.5°
C11	C12	C13	111.5°	109.5°
C11	C12	H3	109.0°	109.5°
C11	C12	H4	109.0°	109.4°
C12	C11	H7	110.5°	110.9°
C12	C13	F15	113.5°	109.5°
C12	C13	F14	111.7°	109.5°
C12	C13	CL1	110.9°	109.5°
C13	C12	H3	109.0°	109.5°
C13	C12	H4	108.9°	109.5°
F15	C13	F14	106.5°	109.5°
F15	C13	CL1	106.3°	109.5°
F14	C13	CL1	107.7°	109.5°
H1	C10	H2	109.5°	110.2°
H3	C12	H4	109.4°	109.5°
H5	C03	H6	109.5°	109.5°
H8	C17	H9	109.5°	110.4°
H10	C01	H11	109.5°	109.5°
H10	C01	H12	109.4°	109.5°
H11	C01	H12	109.5°	109.5°
H13	C08	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O02	C03	C04	H5	119.4°	120.0°
O02	C03	C04	H6	119.3°	120.0°
O02	C03	C04	N05	18.8°	0.1°
O02	C03	C04	S23	161.1°	179.7°
O02	C03	H5	H6	121.9°	120.1°
C03	O02	C01	H10	180.0°	60.0°
C03	O02	C01	H11	60.0°	60.0°
C03	O02	C01	H12	60.0°	180.0°
C01	O02	C03	C04	82.1°	180.0°
C01	O02	C03	H5	37.3°	60.0°
C01	O02	C03	H6	158.6°	60.0°
O02	C01	H10	H11	120.0°	120.0°
O02	C01	H10	H12	120.0°	120.0°
O02	C01	H11	H12	120.0°	120.0°
C03	C04	N05	S23	179.9°	179.8°
C03	C04	N05	N06	180.0°	180.0°
C03	C04	S23	C22	180.0°	179.9°
C04	C03	H5	H6	121.8°	119.9°
F25	C24	C20	C07	97.1°	29.9°
F25	C24	C20	N21	82.9°	150.0°
F25	C24	C20	F26	120.7°	120.0°
F25	C24	C20	F27	121.0°	120.0°
F25	C24	F26	F27	113.0°	120.1°
C04	N05	N06	C07	180.0°	180.0°
C04	N05	N06	C22	0.2°	0.0°
N05	C04	S23	C22	0.1°	0.3°
N05	C04	C03	H5	100.6°	120.0°
N05	C04	C03	H6	138.1°	120.0°
S23	C04	N05	N06	0.2°	0.2°
C04	S23	C22	N06	0.0°	0.3°
C04	S23	C22	N21	179.9°	180.0°
S23	C04	C03	H5	79.5°	60.3°
S23	C04	C03	H6	41.7°	59.7°
N05	N06	C07	C08	0.1°	0.0°
N05	N06	C07	C22	179.8°	180.0°
N05	N06	C22	S23	0.1°	0.2°
N05	N06	C07	C20	179.8°	180.0°
N05	N06	C22	N21	179.8°	180.0°
C07	C08	N09	H13	120.2°	120.0°
C07	C08	N09	H14	120.3°	120.0°
C08	C07	N06	C20	180.0°	180.0°
C08	C07	N06	C22	179.9°	180.0°
C08	C07	C20	N21	179.9°	180.0°
C08	C07	C20	C24	0.1°	0.0°
C07	C08	N09	C18	133.2°	90.0°
C07	C08	N09	C10	46.8°	90.1°
C07	C08	H13	H14	119.2°	120.0°
N09	C08	C07	N06	87.9°	90.0°
N09	C08	C07	C20	92.1°	90.0°
C08	N09	C18	O19	0.2°	0.5°
C08	N09	C18	C10	180.0°	179.9°
C08	N09	C18	C17	179.9°	179.6°
C08	N09	C10	C11	164.5°	163.0°
C08	N09	C10	H1	76.5°	78.1°
C08	N09	C10	H2	45.5°	43.9°
N09	C08	H13	H14	119.2°	120.0°
C07	N06	C22	S23	180.0°	179.8°
C07	N06	C22	N21	0.0°	0.0°
N06	C07	C20	N21	0.1°	0.0°
N06	C07	C20	C24	180.0°	180.0°
N06	C07	C08	H13	151.8°	150.0°
N06	C07	C08	H14	32.3°	30.0°
N06	C22	S23	N21	179.9°	179.7°
C22	N06	C07	C20	0.0°	0.0°
N06	C22	N21	C20	0.1°	0.0°
S23	C22	N21	C20	180.0°	179.7°
C07	C20	N21	C22	0.1°	0.0°
C07	C20	N21	C24	180.0°	180.0°
C07	C20	C24	F26	23.6°	90.0°
C07	C20	C24	F27	141.9°	150.0°
C20	C07	C08	H13	28.1°	30.0°
C20	C07	C08	H14	147.6°	150.0°
C22	N21	C20	C24	179.9°	180.0°
O19	C18	N09	C17	180.0°	179.9°
O19	C18	N09	C10	179.8°	179.6°
O19	C18	C17	C11	164.6°	163.8°
O19	C18	C17	H8	45.3°	45.1°
O19	C18	C17	H9	76.2°	77.5°
N21	C20	C24	F26	156.4°	90.0°
N21	C20	C24	F27	38.2°	30.0°
C20	C24	F26	F27	122.8°	120.0°
C18	N09	C10	C11	15.5°	17.0°
N09	C18	C17	C11	15.5°	16.3°
C18	N09	C10	H1	103.5°	102.0°
C18	N09	C10	H2	134.5°	136.0°
N09	C18	C17	H8	134.7°	135.0°
N09	C18	C17	H9	103.8°	102.5°
C18	N09	C08	H13	106.6°	30.0°
C18	N09	C08	H14	12.9°	150.0°
C10	N09	C18	C17	0.1°	0.4°
N09	C10	C11	H1	119.0°	119.0°
N09	C10	C11	H2	119.0°	119.1°
N09	C10	C11	C17	23.5°	25.4°
N09	C10	C11	C12	97.4°	143.5°
N09	C10	H1	H2	122.9°	122.1°
N09	C10	C11	H7	141.6°	92.7°
C10	N09	C08	H13	73.4°	149.9°
C10	N09	C08	H14	167.1°	29.9°
C18	C17	C11	C10	23.9°	24.8°
C18	C17	C11	H8	119.3°	118.7°
C18	C17	C11	H9	119.3°	118.8°
C18	C17	C11	C12	93.0°	142.9°
C18	C17	C11	H7	142.0°	93.3°
C18	C17	H8	H9	122.1°	122.7°
C10	C11	C17	C12	116.9°	118.1°
C10	C11	C17	H7	118.1°	118.1°
C10	C11	C12	H7	120.9°	123.8°
C10	C11	C12	C13	139.0°	175.0°
C11	C10	H1	H2	122.9°	121.9°
C10	C11	C12	H3	18.7°	55.0°
C10	C11	C12	H4	100.7°	65.0°
C10	C11	C17	H8	143.1°	143.5°
C10	C11	C17	H9	95.4°	94.0°
C17	C11	C12	H7	124.9°	123.8°
C17	C11	C12	C13	106.8°	72.6°
C17	C11	C10	H1	95.5°	93.6°
C17	C11	C10	H2	142.5°	144.5°
C17	C11	C12	H3	132.9°	167.4°
C17	C11	C12	H4	13.5°	47.4°
C11	C17	H8	H9	122.1°	122.5°
C11	C12	C13	H3	120.3°	120.0°
C11	C12	C13	H4	120.3°	120.0°
C11	C12	C13	F15	102.9°	60.0°
C11	C12	C13	F14	136.8°	60.0°
C11	C12	C13	CL1	16.7°	180.0°
C12	C11	C10	H1	143.6°	24.5°
C12	C11	C10	H2	21.6°	97.3°
C11	C12	H3	H4	119.1°	120.0°
C12	C11	C17	H8	26.2°	98.4°
C12	C11	C17	H9	147.7°	24.1°
C12	C13	F15	F14	123.3°	120.0°
C12	C13	F15	CL1	122.1°	120.0°
C12	C13	F14	CL1	122.0°	120.0°
C13	C12	H3	H4	119.0°	120.0°
C13	C12	C11	H7	18.2°	51.2°
F15	C13	F14	CL1	113.6°	120.0°
F15	C13	C12	H3	136.8°	60.0°
F15	C13	C12	H4	17.5°	180.0°
F14	C13	C12	H3	16.4°	180.0°
F14	C13	C12	H4	102.9°	60.0°
CL1	C13	C12	H3	103.7°	60.0°
CL1	C13	C12	H4	137.0°	60.0°
H1	C10	C11	H7	22.7°	148.3°
H2	C10	C11	H7	99.4°	26.4°
H3	C12	C11	H7	102.2°	68.8°
H4	C12	C11	H7	138.5°	171.2°
H7	C11	C17	H8	98.8°	25.4°
H7	C11	C17	H9	22.7°	147.9°
H10	C01	H11	H12	120.0°	120.0°

Release date:	2024-05-22
Definition date:	2023-10-20
Last modified:	2024-05-17
Release status:	REL
Processing site:	RCSB
Derived from:	8UO8