A1CKI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.39Å	1.41Å	Aromatic
C13	C12	sing	1.38Å	1.41Å	Aromatic
O3	C15	sing	1.36Å	1.36Å
C15	C16	doub	1.39Å	1.41Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C16	C11	sing	1.38Å	1.41Å	Aromatic
C11	C3	sing	1.51Å	1.53Å
C2	C3	sing	1.53Å	1.55Å
C2	C1	sing	1.51Å	1.53Å
C3	N1	sing	1.47Å	1.46Å
O4	C1	doub	1.21Å	1.25Å
N1	C4	sing	1.35Å	1.34Å
C1	O1	sing	1.34Å	1.25Å
N2	C6	doub	1.32Å	1.34Å	Aromatic
N2	C5	sing	1.33Å	1.36Å	Aromatic
C6	N3	sing	1.32Å	1.33Å	Aromatic
C4	C5	sing	1.48Å	1.50Å
C4	O2	doub	1.22Å	1.23Å
C5	C8	doub	1.40Å	1.42Å	Aromatic
N3	C7	doub	1.33Å	1.36Å	Aromatic
C7	C8	sing	1.42Å	1.42Å	Aromatic
C7	N4	sing	1.37Å	1.38Å	Aromatic
C8	C9	sing	1.46Å	1.44Å	Aromatic
N4	C10	sing	1.37Å	1.38Å	Aromatic
C9	C10	doub	1.35Å	1.37Å	Aromatic
O1	H14	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C6	H5	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
N1	H4	sing	0.97Å	1.00Å
N4	H8	sing	0.97Å	1.00Å
O3	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	119.1°	119.9°
C14	C13	C12	119.8°	120.1°
C14	C13	H10	120.1°	119.9°
C13	C14	H11	120.4°	120.0°
C14	C15	O3	118.4°	120.0°
C14	C15	C16	121.1°	119.9°
C15	C14	H11	120.4°	120.0°
C13	C12	C11	121.6°	120.1°
C13	C12	H9	119.2°	119.9°
C12	C13	H10	120.1°	120.0°
O3	C15	C16	120.5°	120.1°
C15	O3	H12	109.5°	114.0°
C15	C16	C11	120.2°	119.9°
C15	C16	H13	119.9°	120.0°
C12	C11	C16	118.2°	120.1°
C12	C11	C3	120.5°	120.0°
C11	C12	H9	119.2°	120.0°
C16	C11	C3	121.3°	119.9°
C11	C16	H13	119.9°	120.1°
C11	C3	C2	114.2°	109.5°
C11	C3	N1	106.9°	109.5°
C11	C3	H3	107.4°	109.5°
C3	C2	C1	111.5°	109.5°
C2	C3	N1	112.8°	109.5°
C3	C2	H2	109.0°	109.4°
C3	C2	H1	108.9°	109.4°
C2	C3	H3	107.1°	109.4°
C2	C1	O4	117.2°	120.0°
C2	C1	O1	118.3°	120.0°
C1	C2	H2	108.9°	109.5°
C1	C2	H1	108.9°	109.5°
C3	N1	C4	126.0°	120.0°
N1	C3	H3	108.2°	109.5°
C3	N1	H4	117.0°	120.0°
O4	C1	O1	124.5°	120.0°
N1	C4	C5	114.1°	120.0°
N1	C4	O2	123.7°	120.0°
C4	N1	H4	117.0°	120.0°
C1	O1	H14	109.5°	117.0°
C6	N2	C5	119.1°	121.1°
N2	C6	N3	128.7°	122.9°
N2	C6	H5	115.6°	118.5°
N2	C5	C4	118.7°	120.9°
N2	C5	C8	119.4°	118.2°
C6	N3	C7	111.5°	120.7°
N3	C6	H5	115.6°	118.6°
C5	C4	O2	122.3°	120.0°
C4	C5	C8	121.9°	120.9°
C5	C8	C7	114.7°	118.6°
C5	C8	C9	137.3°	135.3°
N3	C7	C8	126.6°	118.5°
N3	C7	N4	127.6°	134.5°
C8	C7	N4	105.8°	107.0°
C7	C8	C9	108.0°	106.1°
C7	N4	C10	110.7°	110.0°
C7	N4	H8	124.7°	125.0°
C8	C9	C10	106.6°	106.9°
C8	C9	H6	126.7°	126.6°
N4	C10	C9	108.9°	110.0°
N4	C10	H7	125.6°	125.0°
C10	N4	H8	124.6°	125.0°
C9	C10	H7	125.5°	125.0°
C10	C9	H6	126.7°	126.6°
H2	C2	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H11	180.0°	180.0°
C14	C13	C12	H10	180.0°	180.0°
C13	C14	C15	O3	179.7°	180.0°
C13	C14	C15	C16	0.1°	0.2°
C14	C13	C12	C11	0.1°	0.0°
C14	C13	C12	H9	179.8°	180.0°
C15	C14	C13	C12	0.3°	0.1°
C14	C15	O3	C16	179.6°	179.8°
C14	C15	C16	C11	0.6°	0.5°
C15	C14	C13	H10	179.7°	180.0°
C14	C15	C16	H13	179.4°	180.0°
C14	C15	O3	H12	180.0°	90.1°
C13	C12	C11	H9	180.0°	180.0°
C13	C12	C11	C16	0.4°	0.3°
C13	C12	C11	C3	179.0°	180.0°
C12	C13	C14	H11	179.7°	180.0°
O3	C15	C16	C11	179.8°	179.7°
O3	C15	C14	H11	0.3°	0.0°
O3	C15	C16	H13	0.2°	0.1°
C15	C16	C11	C12	0.7°	0.5°
C15	C16	C11	H13	180.0°	179.6°
C15	C16	C11	C3	179.4°	179.7°
C16	C15	C14	H11	179.9°	179.8°
C16	C15	O3	H12	0.4°	89.8°
C12	C11	C16	C3	178.7°	179.8°
C12	C11	C3	C2	100.9°	80.0°
C12	C11	C3	N1	24.6°	40.0°
C12	C11	C3	H3	140.5°	160.0°
C11	C12	C13	H10	179.9°	180.0°
C12	C11	C16	H13	179.3°	179.9°
C16	C11	C3	C2	80.4°	100.2°
C16	C11	C3	N1	154.0°	139.7°
C16	C11	C3	H3	38.1°	19.8°
C16	C11	C12	H9	179.7°	179.7°
C11	C3	C2	N1	122.4°	120.0°
C11	C3	C2	H3	118.7°	120.0°
C11	C3	C2	C1	169.3°	174.4°
C11	C3	N1	H3	115.3°	120.0°
C11	C3	N1	C4	108.8°	81.3°
C11	C3	C2	H2	70.4°	54.4°
C11	C3	C2	H1	49.0°	65.6°
C3	C11	C12	H9	1.0°	0.0°
C3	C11	C16	H13	0.6°	0.2°
C11	C3	N1	H4	71.2°	98.7°
C3	C2	C1	H2	120.3°	120.0°
C3	C2	C1	H1	120.3°	119.9°
C2	C3	N1	H3	118.3°	120.0°
C3	C2	C1	O4	122.4°	5.6°
C2	C3	N1	C4	124.9°	158.7°
C3	C2	C1	O1	56.5°	174.5°
C3	C2	H2	H1	119.1°	119.9°
C2	C3	N1	H4	55.2°	21.3°
C1	C2	C3	N1	68.3°	65.6°
C2	C1	O4	O1	178.8°	179.9°
C2	C1	O1	H14	178.8°	180.0°
C1	C2	H2	H1	119.0°	120.1°
C1	C2	C3	H3	50.6°	54.4°
C3	N1	C4	H4	180.0°	180.0°
C3	N1	C4	C5	177.1°	175.1°
C3	N1	C4	O2	4.0°	5.0°
N1	C3	C2	H2	52.0°	174.4°
N1	C3	C2	H1	171.4°	54.4°
O4	C1	O1	H14	0.0°	0.1°
O4	C1	C2	H2	2.0°	114.4°
O4	C1	C2	H1	117.3°	125.5°
N1	C4	C5	N2	13.6°	0.3°
N1	C4	C5	O2	178.9°	180.0°
N1	C4	C5	C8	168.4°	180.0°
C4	N1	C3	H3	6.6°	38.8°
O1	C1	C2	H2	176.9°	65.5°
O1	C1	C2	H1	63.7°	54.5°
N2	C6	N3	H5	180.0°	179.6°
C6	N2	C5	C4	179.9°	180.0°
C6	N2	C5	C8	2.2°	0.2°
N2	C6	N3	C7	0.3°	0.4°
C5	N2	C6	N3	1.5°	0.1°
N2	C5	C4	C8	177.9°	179.7°
N2	C5	C4	O2	167.4°	179.7°
N2	C5	C8	C7	1.7°	0.2°
N2	C5	C8	C9	179.1°	179.7°
C5	N2	C6	H5	178.5°	179.7°
C6	N3	C7	C8	0.2°	0.3°
C6	N3	C7	N4	180.0°	179.7°
C4	C5	C8	C7	179.6°	180.0°
C4	C5	C8	C9	1.2°	0.0°
C5	C4	N1	H4	2.9°	4.9°
O2	C4	C5	C8	10.5°	0.0°
O2	C4	N1	H4	176.1°	175.1°
C5	C8	C7	N3	0.5°	0.0°
C5	C8	C7	C9	179.5°	180.0°
C5	C8	C7	N4	179.3°	180.0°
C5	C8	C9	C10	179.4°	180.0°
C5	C8	C9	H6	0.7°	0.1°
N3	C7	C8	N4	179.8°	180.0°
N3	C7	C8	C9	180.0°	180.0°
N3	C7	N4	C10	179.8°	179.9°
C7	N3	C6	H5	179.7°	180.0°
N3	C7	N4	H8	0.2°	0.0°
C8	C7	N4	C10	0.4°	0.0°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	H6	179.9°	179.9°
C8	C7	N4	H8	179.6°	180.0°
N4	C7	C8	C9	0.2°	0.0°
C7	N4	C10	H8	180.0°	180.0°
C7	N4	C10	C9	0.5°	0.0°
C7	N4	C10	H7	179.5°	180.0°
C8	C9	C10	N4	0.3°	0.1°
C8	C9	C10	H6	180.0°	179.9°
C8	C9	C10	H7	179.7°	180.0°
N4	C10	C9	H7	180.0°	180.0°
N4	C10	C9	H6	179.7°	179.9°
C9	C10	N4	H8	179.5°	180.0°
H2	C2	C3	H3	170.9°	65.7°
H1	C2	C3	H3	69.7°	174.4°
H3	C3	N1	H4	173.5°	141.3°
H7	C10	C9	H6	0.3°	0.1°
H7	C10	N4	H8	0.5°	0.0°
H9	C12	C13	H10	0.2°	0.0°
H10	C13	C14	H11	0.3°	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:	7IJJ