A1CKD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.39Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.41Å	Aromatic
F1	C16	sing	1.35Å	1.35Å
C16	C11	doub	1.38Å	1.41Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C11	C3	sing	1.51Å	1.51Å
C2	C3	sing	1.53Å	1.53Å
C2	C1	sing	1.51Å	1.55Å
C3	N1	sing	1.46Å	1.45Å
O3	C1	doub	1.21Å	1.26Å
C1	O1	sing	1.34Å	1.25Å
O2	C4	doub	1.21Å	1.23Å
N1	C4	sing	1.35Å	1.34Å
C4	C5	sing	1.48Å	1.48Å
C5	N2	doub	1.33Å	1.35Å	Aromatic
C5	C8	sing	1.40Å	1.41Å	Aromatic
C9	C8	sing	1.46Å	1.44Å	Aromatic
C9	C10	doub	1.35Å	1.38Å	Aromatic
N2	C6	sing	1.32Å	1.33Å	Aromatic
C8	C7	doub	1.42Å	1.41Å	Aromatic
C10	N4	sing	1.37Å	1.38Å	Aromatic
C6	N3	doub	1.32Å	1.33Å	Aromatic
C7	N3	sing	1.33Å	1.34Å	Aromatic
C7	N4	sing	1.37Å	1.37Å	Aromatic
C3	H3	sing	1.09Å	1.10Å
C6	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
N1	H4	sing	0.97Å	1.00Å
N4	H8	sing	0.97Å	1.00Å
O1	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	119.7°	119.9°
C15	C14	C13	119.7°	120.1°
C15	C14	H11	120.2°	119.9°
C14	C15	H12	120.2°	120.1°
C15	C16	F1	118.8°	120.0°
C15	C16	C11	121.3°	120.0°
C16	C15	H12	120.1°	120.0°
C14	C13	C12	120.4°	120.0°
C13	C14	H11	120.1°	120.0°
C14	C13	H10	119.8°	120.0°
F1	C16	C11	119.9°	120.0°
C16	C11	C12	118.4°	120.0°
C16	C11	C3	119.6°	120.0°
C13	C12	C11	120.4°	120.1°
C13	C12	H9	119.8°	120.0°
C12	C13	H10	119.8°	120.0°
C12	C11	C3	121.9°	120.0°
C11	C12	H9	119.8°	120.0°
C11	C3	C2	117.2°	109.5°
C11	C3	N1	109.3°	109.5°
C11	C3	H3	107.1°	109.5°
C3	C2	C1	110.9°	109.5°
C2	C3	N1	108.4°	109.4°
C2	C3	H3	106.8°	109.5°
C3	C2	H2	109.1°	109.4°
C3	C2	H1	109.1°	109.5°
C2	C1	O3	119.0°	120.0°
C2	C1	O1	116.9°	120.0°
C1	C2	H2	109.1°	109.4°
C1	C2	H1	109.1°	109.5°
C3	N1	C4	123.6°	120.0°
N1	C3	H3	107.8°	109.4°
C3	N1	H4	118.2°	120.0°
O3	C1	O1	124.1°	120.0°
C1	O1	H13	109.5°	116.9°
O2	C4	N1	126.1°	120.0°
O2	C4	C5	122.3°	120.0°
N1	C4	C5	111.6°	120.0°
C4	N1	H4	118.2°	120.0°
C4	C5	N2	119.7°	120.9°
C4	C5	C8	119.9°	120.8°
N2	C5	C8	120.2°	118.3°
C5	N2	C6	118.8°	121.1°
C5	C8	C9	138.6°	135.3°
C5	C8	C7	114.4°	118.5°
C8	C9	C10	106.7°	106.9°
C9	C8	C7	107.0°	106.1°
C8	C9	H6	126.7°	126.6°
C9	C10	N4	108.9°	110.0°
C10	C9	H6	126.6°	126.6°
C9	C10	H7	125.5°	125.0°
N2	C6	N3	127.1°	122.9°
N2	C6	H5	116.4°	118.5°
C8	C7	N3	125.7°	118.5°
C8	C7	N4	107.7°	107.0°
C10	N4	C7	109.6°	110.0°
N4	C10	H7	125.5°	125.1°
C10	N4	H8	125.2°	125.0°
C6	N3	C7	113.8°	120.7°
N3	C6	H5	116.5°	118.6°
N3	C7	N4	126.6°	134.5°
C7	N4	H8	125.2°	125.0°
H2	C2	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H12	180.0°	179.7°
C15	C14	C13	H11	180.0°	180.0°
C14	C15	C16	F1	178.5°	179.9°
C14	C15	C16	C11	0.7°	0.3°
C15	C14	C13	C12	0.2°	0.0°
C15	C14	C13	H10	179.8°	180.0°
C16	C15	C14	C13	1.1°	0.3°
C15	C16	F1	C11	179.2°	179.6°
C15	C16	C11	C12	1.0°	0.0°
C15	C16	C11	C3	176.1°	180.0°
C16	C15	C14	H11	178.9°	179.7°
C14	C13	C12	H10	180.0°	180.0°
C14	C13	C12	C11	2.0°	0.3°
C14	C13	C12	H9	178.0°	180.0°
C13	C14	C15	H12	178.9°	180.0°
F1	C16	C11	C12	179.8°	179.7°
F1	C16	C11	C3	4.7°	0.3°
F1	C16	C15	H12	1.6°	0.3°
C16	C11	C12	C13	2.3°	0.2°
C16	C11	C12	C3	175.0°	180.0°
C16	C11	C3	C2	128.4°	85.0°
C16	C11	C3	N1	107.9°	155.0°
C16	C11	C3	H3	8.6°	35.0°
C16	C11	C12	H9	177.7°	179.9°
C11	C16	C15	H12	179.2°	180.0°
C13	C12	C11	H9	180.0°	179.7°
C13	C12	C11	C3	177.3°	179.8°
C12	C13	C14	H11	179.8°	180.0°
C12	C11	C3	C2	56.6°	95.0°
C12	C11	C3	N1	67.1°	25.0°
C12	C11	C3	H3	176.4°	145.0°
C11	C12	C13	H10	178.0°	179.8°
C11	C3	C2	N1	124.1°	120.0°
C11	C3	C2	H3	120.0°	120.0°
C11	C3	C2	C1	156.9°	174.5°
C11	C3	N1	H3	116.0°	120.0°
C11	C3	N1	C4	80.1°	86.9°
C3	C11	C12	H9	2.7°	0.1°
C11	C3	C2	H2	82.9°	54.5°
C11	C3	C2	H1	36.7°	65.4°
C11	C3	N1	H4	99.9°	93.0°
C3	C2	C1	H2	120.2°	119.9°
C3	C2	C1	H1	120.2°	120.1°
C2	C3	N1	H3	115.2°	120.0°
C3	C2	C1	O3	88.7°	5.4°
C3	C2	C1	O1	91.3°	174.5°
C2	C3	N1	C4	151.1°	153.0°
C3	C2	H2	H1	119.3°	120.0°
C2	C3	N1	H4	28.9°	27.1°
C1	C2	C3	N1	32.8°	65.5°
C2	C1	O3	O1	179.9°	179.9°
C1	C2	C3	H3	83.1°	54.4°
C1	C2	H2	H1	119.4°	120.0°
C2	C1	O1	H13	179.9°	179.9°
C3	N1	C4	O2	3.6°	4.9°
C3	N1	C4	H4	180.0°	179.9°
C3	N1	C4	C5	175.7°	175.0°
N1	C3	C2	H2	153.0°	174.6°
N1	C3	C2	H1	87.4°	54.6°
O3	C1	C2	H2	31.5°	114.5°
O3	C1	C2	H1	151.1°	125.5°
O3	C1	O1	H13	0.0°	0.0°
O1	C1	C2	H2	148.5°	65.5°
O1	C1	C2	H1	28.9°	54.5°
O2	C4	N1	C5	179.3°	180.0°
O2	C4	C5	N2	169.5°	180.0°
O2	C4	C5	C8	15.4°	0.0°
O2	C4	N1	H4	176.4°	175.0°
N1	C4	C5	N2	11.1°	0.0°
N1	C4	C5	C8	164.0°	179.9°
C4	N1	C3	H3	35.9°	33.1°
C4	C5	N2	C8	175.1°	180.0°
C4	C5	C8	C9	3.2°	0.0°
C4	C5	N2	C6	176.4°	180.0°
C4	C5	C8	C7	176.9°	179.9°
C5	C4	N1	H4	4.3°	5.1°
N2	C5	C8	C9	178.3°	180.0°
N2	C5	C8	C7	1.8°	0.0°
C5	N2	C6	N3	0.1°	0.0°
C5	N2	C6	H5	179.9°	180.0°
C5	C8	C9	C7	179.9°	180.0°
C5	C8	C9	C10	179.0°	180.0°
C8	C5	N2	C6	1.4°	0.0°
C5	C8	C7	N3	1.0°	0.0°
C5	C8	C7	N4	179.4°	180.0°
C5	C8	C9	H6	1.0°	0.0°
C8	C9	C10	H6	180.0°	180.0°
C8	C9	C10	N4	0.9°	0.0°
C9	C8	C7	N3	179.1°	180.0°
C9	C8	C7	N4	0.5°	0.0°
C8	C9	C10	H7	179.0°	180.0°
C10	C9	C8	C7	0.9°	0.0°
C9	C10	N4	H7	180.0°	180.0°
C9	C10	N4	C7	0.6°	0.0°
C9	C10	N4	H8	179.4°	180.0°
N2	C6	N3	H5	180.0°	180.0°
N2	C6	N3	C7	0.9°	0.0°
C8	C7	N4	C10	0.0°	0.0°
C8	C7	N3	C6	0.3°	0.0°
C8	C7	N3	N4	179.5°	179.9°
C7	C8	C9	H6	179.1°	180.0°
C8	C7	N4	H8	180.0°	180.0°
C10	N4	C7	N3	179.6°	180.0°
C10	N4	C7	H8	180.0°	180.0°
N4	C10	C9	H6	179.1°	180.0°
C6	N3	C7	N4	179.2°	180.0°
C7	N3	C6	H5	179.0°	180.0°
N3	C7	N4	H8	0.4°	0.1°
C7	N4	C10	H7	179.3°	180.0°
H3	C3	C2	H2	37.1°	65.5°
H3	C3	C2	H1	156.7°	174.5°
H3	C3	N1	H4	144.1°	147.0°
H6	C9	C10	H7	0.9°	0.0°
H9	C12	C13	H10	2.0°	0.1°
H11	C14	C13	H10	0.2°	0.0°
H11	C14	C15	H12	1.1°	0.0°
H7	C10	N4	H8	0.6°	0.0°

Release date:	2025-09-17
Definition date:	2025-07-24
Last modified:	2025-09-12
Release status:	REL
Processing site:	RCSB
Derived from:	7IJG