KE3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C2	sing	1.74Å	1.78Å
C3	C2	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.38Å	1.39Å	Aromatic
C1	CL2	sing	1.74Å	1.78Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.60Å
C7	N1	sing	1.49Å	1.42Å
C7	N4	sing	1.48Å	1.37Å
N1	N2	sing	1.47Å	1.32Å
C10	N5	doub	1.32Å	1.35Å	Aromatic
C10	C9	sing	1.38Å	1.40Å	Aromatic
N5	C11	sing	1.32Å	1.34Å	Aromatic
N4	C8	sing	1.47Å	1.27Å
N4	N3	sing	1.46Å	1.33Å
C8	C9	sing	1.51Å	1.55Å
C9	C13	doub	1.39Å	1.38Å	Aromatic
N2	N3	sing	1.46Å	1.44Å
C11	C12	doub	1.38Å	1.37Å	Aromatic
C13	C12	sing	1.39Å	1.36Å	Aromatic
N1	H5	sing	1.01Å	1.00Å
N3	H7	sing	1.01Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
N2	H6	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C2	C3	119.2°	120.0°
CL1	C2	C1	120.3°	120.1°
C2	C3	C4	119.9°	120.1°
C3	C2	C1	120.4°	119.9°
C2	C3	H1	120.0°	120.0°
C3	C4	C5	119.8°	120.0°
C3	C4	H2	120.1°	120.0°
C4	C3	H1	120.1°	119.9°
C2	C1	C6	119.5°	120.0°
C2	C1	CL2	119.8°	120.0°
C4	C5	C6	120.4°	120.1°
C5	C4	H2	120.1°	120.0°
C4	C5	H3	119.8°	120.0°
C6	C1	CL2	120.7°	120.0°
C1	C6	C5	120.1°	120.0°
C1	C6	C7	122.8°	120.0°
C5	C6	C7	117.1°	120.0°
C6	C5	H3	119.8°	120.0°
C6	C7	N1	111.0°	110.5°
C6	C7	N4	113.9°	110.5°
C6	C7	H4	107.4°	110.5°
N1	C7	N4	104.5°	103.9°
C7	N1	N2	105.5°	102.8°
C7	N1	H5	110.4°	111.0°
N1	C7	H4	109.6°	110.5°
C7	N4	C8	113.9°	111.0°
C7	N4	N3	103.4°	106.5°
N4	C7	H4	110.4°	110.7°
N1	N2	N3	106.5°	104.6°
N2	N1	H5	110.5°	111.0°
N1	N2	H6	110.2°	111.0°
N5	C10	C9	122.7°	120.8°
C10	N5	C11	118.9°	121.7°
N5	C10	H10	118.7°	119.6°
C10	C9	C8	121.6°	120.4°
C10	C9	C13	116.4°	119.2°
C9	C10	H10	118.7°	119.6°
N5	C11	C12	121.3°	120.8°
N5	C11	H11	119.3°	119.6°
C8	N4	N3	109.7°	111.0°
N4	C8	C9	107.8°	109.5°
N4	C8	H9	109.9°	109.5°
N4	C8	H8	109.9°	109.5°
N4	N3	N2	105.5°	107.0°
N4	N3	H7	110.4°	111.0°
C8	C9	C13	122.0°	120.4°
C9	C8	H9	109.9°	109.4°
C9	C8	H8	109.9°	109.5°
C9	C13	C12	120.6°	118.4°
C9	C13	H13	119.7°	120.9°
N2	N3	H7	110.5°	111.0°
N3	N2	H6	110.2°	111.1°
C11	C12	C13	120.2°	119.2°
C12	C11	H11	119.4°	119.7°
C11	C12	H12	120.0°	120.4°
C12	C13	H13	119.7°	120.7°
C13	C12	H12	119.9°	120.4°
H9	C8	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C2	C3	C1	179.9°	179.7°
CL1	C2	C3	C4	180.0°	179.8°
CL1	C2	C1	C6	180.0°	180.0°
CL1	C2	C1	CL2	0.1°	0.0°
CL1	C2	C3	H1	0.0°	0.2°
C2	C3	C4	H1	180.0°	179.6°
C2	C3	C4	C5	0.0°	0.5°
C3	C2	C1	C6	0.1°	0.3°
C3	C2	C1	CL2	180.0°	179.8°
C2	C3	C4	H2	180.0°	179.8°
C4	C3	C2	C1	0.1°	0.5°
C3	C4	C5	H2	180.0°	179.7°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	H3	179.9°	179.8°
C2	C1	C6	CL2	179.9°	179.9°
C2	C1	C6	C5	0.0°	0.1°
C2	C1	C6	C7	180.0°	180.0°
C1	C2	C3	H1	179.9°	179.9°
C4	C5	C6	C1	0.1°	0.1°
C4	C5	C6	H3	180.0°	179.9°
C4	C5	C6	C7	179.9°	180.0°
C5	C4	C3	H1	180.0°	179.9°
C1	C6	C5	C7	180.0°	179.9°
C1	C6	C7	N1	64.8°	84.9°
C1	C6	C7	N4	52.9°	160.6°
C1	C6	C5	H3	179.9°	180.0°
C1	C6	C7	H4	175.5°	37.7°
CL2	C1	C6	C5	179.9°	180.0°
CL2	C1	C6	C7	0.1°	0.1°
C5	C6	C7	N1	115.2°	95.0°
C5	C6	C7	N4	127.1°	19.5°
C6	C5	C4	H2	179.9°	180.0°
C5	C6	C7	H4	4.5°	142.4°
C6	C7	N1	N4	123.2°	118.6°
C6	C7	N1	H4	118.5°	122.6°
C6	C7	N4	H4	120.9°	122.7°
C6	C7	N1	N2	150.9°	155.7°
C6	C7	N4	C8	81.2°	97.6°
C6	C7	N4	N3	159.9°	141.5°
C6	C7	N1	H5	31.6°	37.0°
C7	C6	C5	H3	0.1°	0.1°
N1	C7	N4	H4	117.7°	118.7°
C7	N1	N2	H5	119.3°	118.8°
N1	C7	N4	C8	157.5°	143.8°
N1	C7	N4	N3	38.5°	22.9°
C7	N1	N2	N3	6.6°	37.5°
C7	N1	N2	H6	126.1°	157.4°
N4	C7	N1	N2	27.7°	37.1°
C7	N4	C8	N3	115.3°	118.2°
C7	N4	C8	C9	154.5°	174.0°
C7	N4	N3	N2	34.3°	0.3°
N4	C7	N1	H5	91.7°	81.6°
C7	N4	N3	H7	85.1°	121.6°
C7	N4	C8	H9	85.8°	54.0°
C7	N4	C8	H8	34.7°	66.0°
N1	N2	N3	N4	17.3°	23.7°
N1	N2	N3	H6	119.6°	119.8°
N1	N2	N3	H7	102.1°	145.0°
N2	N1	C7	H4	90.6°	81.7°
N5	C10	C9	H10	180.0°	179.7°
N5	C10	C9	C8	179.7°	180.0°
N5	C10	C9	C13	0.2°	0.0°
C10	N5	C11	C12	0.1°	0.0°
C10	N5	C11	H11	179.9°	179.9°
C9	C10	N5	C11	0.1°	0.0°
C10	C9	C8	N4	56.7°	95.6°
C10	C9	C8	C13	179.5°	180.0°
C10	C9	C13	C12	0.2°	0.0°
C10	C9	C8	H9	176.4°	144.4°
C10	C9	C8	H8	63.1°	24.5°
C10	C9	C13	H13	179.8°	180.0°
N5	C11	C12	H11	180.0°	179.9°
N5	C11	C12	C13	0.1°	0.0°
C11	N5	C10	H10	179.9°	179.7°
N5	C11	C12	H12	179.9°	179.9°
N4	C8	C9	H9	119.7°	120.0°
N4	C8	C9	H8	119.8°	120.1°
N4	C8	C9	C13	122.9°	84.5°
C8	N4	N3	N2	156.1°	120.6°
C8	N4	N3	H7	36.7°	0.7°
C8	N4	C7	H4	39.8°	25.1°
N4	C8	H9	H8	120.8°	120.0°
N3	N4	C8	C9	90.2°	67.8°
N4	N3	N2	H7	119.4°	121.3°
N3	N4	C7	H4	79.2°	95.8°
N3	N4	C8	H9	29.6°	172.2°
N3	N4	C8	H8	150.1°	52.2°
N4	N3	N2	H6	102.3°	143.5°
C8	C9	C13	C12	179.8°	180.0°
C9	C8	H9	H8	120.8°	119.9°
C8	C9	C10	H10	0.3°	0.3°
C8	C9	C13	H13	0.2°	0.0°
C9	C13	C12	C11	0.2°	0.0°
C9	C13	C12	H13	180.0°	179.9°
C13	C9	C8	H9	3.1°	35.6°
C13	C9	C8	H8	117.4°	155.5°
C13	C9	C10	H10	179.8°	179.7°
C9	C13	C12	H12	179.8°	179.9°
N3	N2	N1	H5	112.8°	81.2°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	H13	179.8°	180.0°
C13	C12	C11	H11	179.9°	179.9°
H5	N1	C7	H4	150.0°	159.6°
H5	N1	N2	H6	6.8°	38.6°
H7	N3	N2	H6	138.4°	95.2°
H2	C4	C5	H3	0.1°	0.1°
H2	C4	C3	H1	0.0°	0.2°
H13	C13	C12	H12	0.2°	0.1°
H11	C11	C12	H12	0.1°	0.0°

Release date:	2024-10-16
Definition date:	2023-08-10
Last modified:	2024-10-11
Release status:	REL
Processing site:	RCSB
Derived from:	8TR6