XZY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.24Å
C1	N1	sing	1.35Å	1.33Å
N1	C2	sing	1.47Å	1.46Å
C2	C3	sing	1.53Å	1.50Å
C3	F1	sing	1.40Å	1.33Å
C3	F2	sing	1.40Å	1.33Å
C3	F3	sing	1.40Å	1.33Å
C1	N2	sing	1.35Å	1.36Å
N2	C4	sing	1.47Å	1.47Å
C4	C5	sing	1.53Å	1.52Å
C5	N3	sing	1.47Å	1.47Å
N3	C6	sing	1.35Å	1.34Å
C6	O2	doub	1.22Å	1.22Å
C6	C7	sing	1.46Å	1.45Å
C7	C8	doub	1.37Å	1.35Å	Aromatic
C8	C9	sing	1.40Å	1.40Å	Aromatic
C9	C10	doub	1.35Å	1.34Å	Aromatic
C10	CL1	sing	1.74Å	1.69Å
C10	O3	sing	1.34Å	1.37Å	Aromatic
N3	C11	sing	1.47Å	1.46Å
C11	C12	sing	1.53Å	1.51Å
N2	C12	sing	1.47Å	1.46Å
C7	O3	sing	1.35Å	1.37Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	120.9°	120.0°
O1	C1	N2	121.6°	120.0°
C1	N1	C2	122.1°	120.0°
N1	C1	N2	117.5°	120.0°
C1	N1	H1	118.9°	120.1°
N1	C2	C3	113.5°	109.5°
C2	N1	H1	119.0°	119.9°
N1	C2	H2	108.5°	109.5°
N1	C2	H3	108.5°	109.5°
C2	C3	F1	112.3°	109.5°
C2	C3	F2	112.3°	109.5°
C2	C3	F3	112.1°	109.4°
C3	C2	H2	108.4°	109.5°
C3	C2	H3	108.5°	109.5°
F1	C3	F2	106.4°	109.5°
F1	C3	F3	107.0°	109.5°
F2	C3	F3	106.3°	109.5°
C1	N2	C4	122.4°	120.6°
C1	N2	C12	124.1°	120.7°
N2	C4	C5	111.7°	108.7°
C4	N2	C12	113.4°	118.7°
N2	C4	H4	108.9°	109.7°
N2	C4	H5	108.9°	109.6°
C4	C5	N3	109.1°	108.6°
C5	C4	H4	108.9°	109.7°
C5	C4	H5	108.9°	109.6°
C4	C5	H7	109.6°	109.6°
C4	C5	H6	109.6°	109.6°
C5	N3	C6	127.9°	120.6°
C5	N3	C11	110.1°	118.9°
N3	C5	H7	109.6°	109.6°
N3	C5	H6	109.6°	109.6°
N3	C6	O2	118.6°	120.0°
N3	C6	C7	125.6°	120.0°
C6	N3	C11	121.8°	120.6°
O2	C6	C7	115.7°	120.0°
C6	C7	C8	129.9°	126.0°
C6	C7	O3	120.9°	126.0°
C7	C8	C9	107.1°	106.7°
C8	C7	O3	109.2°	108.0°
C7	C8	H8	126.4°	126.6°
C8	C9	C10	107.3°	107.1°
C9	C8	H8	126.5°	126.6°
C8	C9	H9	126.4°	126.4°
C9	C10	CL1	127.8°	125.7°
C9	C10	O3	109.8°	108.8°
C10	C9	H9	126.4°	126.5°
CL1	C10	O3	122.4°	125.6°
C10	O3	C7	106.6°	109.3°
N3	C11	C12	108.6°	108.6°
N3	C11	H10	109.7°	109.6°
N3	C11	H11	109.7°	109.7°
C11	C12	N2	111.1°	108.6°
C12	C11	H10	109.7°	109.6°
C12	C11	H11	109.7°	109.6°
C11	C12	H13	109.1°	109.6°
C11	C12	H12	109.1°	109.6°
N2	C12	H13	109.1°	109.6°
N2	C12	H12	109.1°	109.8°
H4	C4	H5	109.5°	109.6°
H7	C5	H6	109.5°	109.7°
H10	C11	H11	109.5°	109.7°
H13	C12	H12	109.5°	109.7°
H2	C2	H3	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	N2	178.8°	180.0°
O1	C1	N1	C2	12.6°	5.1°
O1	C1	N2	C4	9.8°	5.3°
O1	C1	N2	C12	172.7°	174.4°
O1	C1	N1	H1	167.4°	174.5°
C1	N1	C2	H1	180.0°	179.7°
C1	N1	C2	C3	94.6°	179.7°
N1	C1	N2	C4	168.9°	174.7°
N1	C1	N2	C12	8.6°	5.5°
C1	N1	C2	H2	26.0°	60.3°
C1	N1	C2	H3	144.7°	59.7°
N1	C2	C3	H2	120.6°	120.0°
N1	C2	C3	H3	120.6°	120.1°
N1	C2	C3	F1	55.4°	60.0°
N1	C2	C3	F2	175.2°	180.0°
N1	C2	C3	F3	65.1°	60.0°
C2	N1	C1	N2	168.6°	174.8°
N1	C2	H2	H3	118.2°	120.0°
C2	C3	F1	F2	123.2°	120.0°
C2	C3	F1	F3	123.4°	119.9°
C2	C3	F2	F3	123.0°	120.0°
C3	C2	N1	H1	85.4°	0.0°
C3	C2	H2	H3	118.1°	120.0°
F1	C3	F2	F3	113.8°	120.0°
F1	C3	C2	H2	65.3°	60.0°
F1	C3	C2	H3	176.0°	180.0°
F2	C3	C2	H2	54.6°	60.0°
F2	C3	C2	H3	64.1°	59.9°
F3	C3	C2	H2	174.2°	180.0°
F3	C3	C2	H3	55.5°	60.1°
C1	N2	C4	C12	177.7°	179.7°
C1	N2	C4	C5	131.8°	124.7°
C1	N2	C12	C11	130.3°	124.8°
N2	C1	N1	H1	11.4°	5.5°
C1	N2	C4	H4	11.4°	115.4°
C1	N2	C4	H5	107.9°	4.9°
C1	N2	C12	H13	10.1°	5.1°
C1	N2	C12	H12	109.4°	115.4°
N2	C4	C5	H4	120.3°	119.9°
N2	C4	C5	H5	120.3°	119.8°
N2	C4	C5	N3	54.3°	49.5°
C4	N2	C12	C11	52.0°	55.5°
N2	C4	H4	H5	119.0°	120.4°
N2	C4	C5	H7	65.6°	169.3°
N2	C4	C5	H6	174.3°	70.2°
C4	N2	C12	H13	172.2°	175.2°
C4	N2	C12	H12	68.3°	64.3°
C4	C5	N3	H7	120.0°	119.7°
C4	C5	N3	H6	119.9°	119.7°
C4	C5	N3	C6	112.7°	124.7°
C4	C5	N3	C11	61.7°	55.0°
C5	C4	N2	C12	50.5°	55.6°
C5	C4	H4	H5	119.0°	120.3°
C4	C5	H7	H6	120.2°	120.4°
C5	N3	C6	C11	173.8°	179.7°
C5	N3	C6	O2	171.4°	173.8°
C5	N3	C6	C7	13.3°	6.2°
C5	N3	C11	C12	63.4°	55.0°
N3	C5	C4	H4	174.7°	70.4°
N3	C5	C4	H5	66.0°	169.3°
N3	C5	H7	H6	120.2°	120.4°
C5	N3	C11	H10	56.5°	64.8°
C5	N3	C11	H11	176.8°	174.7°
N3	C6	O2	C7	175.8°	180.0°
N3	C6	C7	C8	171.1°	172.5°
C6	N3	C11	C12	111.4°	124.8°
N3	C6	C7	O3	11.3°	7.0°
C6	N3	C5	H7	127.4°	5.0°
C6	N3	C5	H6	7.3°	115.5°
C6	N3	C11	H10	128.7°	115.5°
C6	N3	C11	H11	8.4°	5.0°
O2	C6	C7	C8	13.5°	7.5°
O2	C6	N3	C11	14.8°	6.5°
O2	C6	C7	O3	164.2°	172.9°
C6	C7	C8	O3	177.8°	179.6°
C6	C7	C8	C9	178.1°	179.9°
C6	C7	O3	C10	178.1°	179.9°
C7	C6	N3	C11	160.5°	173.5°
C6	C7	C8	H8	1.8°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.4°	0.0°
C8	C7	O3	C10	0.1°	0.5°
C7	C8	C9	H9	179.6°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	CL1	179.7°	179.8°
C8	C9	C10	O3	0.4°	0.3°
C9	C8	C7	O3	0.3°	0.3°
C9	C10	CL1	O3	179.9°	179.4°
C9	C10	O3	C7	0.2°	0.5°
C10	C9	C8	H8	179.6°	180.0°
CL1	C10	O3	C7	179.9°	180.0°
CL1	C10	C9	H9	0.3°	0.2°
O3	C10	C9	H9	179.6°	179.7°
N3	C11	C12	H10	119.9°	119.7°
N3	C11	C12	H11	119.8°	119.8°
N3	C11	C12	N2	57.5°	49.4°
C11	N3	C5	H7	58.2°	174.7°
C11	N3	C5	H6	178.3°	64.8°
N3	C11	H10	H11	120.4°	120.4°
N3	C11	C12	H13	177.7°	169.1°
N3	C11	C12	H12	62.8°	70.5°
C11	C12	N2	H13	120.2°	119.7°
C11	C12	N2	H12	120.2°	119.8°
C12	C11	H10	H11	120.4°	120.4°
C11	C12	H13	H12	119.3°	120.3°
C12	N2	C4	H4	170.8°	64.3°
C12	N2	C4	H5	69.8°	175.3°
N2	C12	C11	H10	62.4°	70.3°
N2	C12	C11	H11	177.3°	169.2°
N2	C12	H13	H12	119.3°	120.6°
O3	C7	C8	H8	179.7°	179.7°
H1	N1	C2	H2	154.0°	120.0°
H1	N1	C2	H3	35.3°	120.0°
H4	C4	C5	H7	54.7°	49.4°
H4	C4	C5	H6	65.4°	169.9°
H5	C4	C5	H7	174.0°	70.9°
H5	C4	C5	H6	53.9°	49.6°
H8	C8	C9	H9	0.4°	0.0°
H10	C11	C12	H13	57.8°	49.4°
H10	C11	C12	H12	177.4°	169.8°
H11	C11	C12	H13	62.5°	71.1°
H11	C11	C12	H12	57.1°	49.3°

Release date:	2021-02-17
Definition date:	2021-01-25
Last modified:	2021-02-12
Release status:	REL
Processing site:	RCSB
Derived from:	5S9A