A1IU7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	N3	sing	1.37Å	1.37Å	Aromatic
C13	C14	doub	1.34Å	1.37Å	Aromatic
N3	C12	sing	1.37Å	1.37Å	Aromatic
C14	C15	sing	1.46Å	1.44Å	Aromatic
C12	N2	doub	1.33Å	1.34Å	Aromatic
C12	C15	sing	1.41Å	1.42Å	Aromatic
N2	C11	sing	1.31Å	1.32Å	Aromatic
C15	C16	doub	1.40Å	1.40Å	Aromatic
C11	C10	doub	1.40Å	1.45Å	Aromatic
C16	C10	sing	1.39Å	1.41Å	Aromatic
C10	C9	sing	1.48Å	1.51Å
C9	C8	doub	1.39Å	1.40Å	Aromatic
C9	C4	sing	1.40Å	1.42Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C4	N1	sing	1.40Å	1.43Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C7	C6	doub	1.38Å	1.36Å	Aromatic
N1	C3	sing	1.35Å	1.37Å
C5	C6	sing	1.38Å	1.37Å	Aromatic
C3	C2	sing	1.51Å	1.49Å
C3	O1	doub	1.21Å	1.23Å
C2	C1	sing	1.53Å	1.44Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C13	C14	110.4°	109.9°
C13	N3	C12	108.0°	110.1°
C13	N3	H2	126.0°	125.0°
N3	C13	H7	124.8°	125.1°
C13	C14	C15	107.0°	106.9°
C14	C13	H7	124.8°	125.0°
C13	C14	H14	126.5°	126.6°
N3	C12	N2	125.0°	133.0°
N3	C12	C15	109.0°	106.9°
C12	N3	H2	126.0°	125.0°
C14	C15	C12	105.6°	106.2°
C14	C15	C16	137.3°	134.2°
C15	C14	H14	126.5°	126.5°
N2	C12	C15	126.0°	120.1°
C12	N2	C11	115.2°	121.8°
C12	C15	C16	117.1°	119.6°
N2	C11	C10	125.7°	121.4°
N2	C11	H13	117.1°	119.2°
C15	C16	C10	119.2°	118.0°
C15	C16	H15	120.4°	121.0°
C11	C10	C16	116.5°	119.1°
C11	C10	C9	117.6°	120.4°
C10	C11	H13	117.1°	119.3°
C16	C10	C9	124.7°	120.5°
C10	C16	H15	120.4°	121.0°
C10	C9	C8	96.8°	120.1°
C10	C9	C4	146.5°	120.2°
C8	C9	C4	116.5°	119.7°
C9	C8	C7	122.8°	119.9°
C9	C8	H6	118.6°	120.0°
C9	C4	N1	138.3°	120.1°
C9	C4	C5	119.4°	119.7°
C8	C7	C6	119.9°	120.3°
C8	C7	H5	120.0°	119.8°
C7	C8	H6	118.6°	120.0°
N1	C4	C5	102.3°	120.2°
C4	N1	C3	123.1°	120.0°
C4	N1	H1	118.4°	120.0°
C4	C5	C6	121.4°	120.1°
C4	C5	H3	119.3°	120.0°
C7	C6	C5	120.0°	120.3°
C7	C6	H4	120.0°	119.8°
C6	C7	H5	120.1°	119.9°
N1	C3	C2	116.2°	120.0°
N1	C3	O1	122.7°	120.0°
C3	N1	H1	118.5°	120.0°
C6	C5	H3	119.3°	119.9°
C5	C6	H4	120.0°	119.9°
C2	C3	O1	121.1°	120.0°
C3	C2	C1	125.0°	109.5°
C3	C2	H11	105.4°	109.5°
C3	C2	H12	105.4°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.4°
C2	C1	H10	109.5°	109.5°
C1	C2	H11	105.5°	109.5°
C1	C2	H12	105.5°	109.5°
H8	C1	H9	109.4°	109.5°
H8	C1	H10	109.5°	109.5°
H9	C1	H10	109.5°	109.5°
H11	C2	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C13	C14	H7	180.0°	180.0°
C13	N3	C12	H2	180.0°	179.8°
N3	C13	C14	C15	0.9°	0.3°
C13	N3	C12	N2	179.4°	179.8°
C13	N3	C12	C15	0.8°	0.2°
N3	C13	C14	H14	179.1°	180.0°
C14	C13	N3	C12	1.1°	0.0°
C13	C14	C15	H14	180.0°	179.7°
C13	C14	C15	C12	0.4°	0.4°
C13	C14	C15	C16	178.8°	180.0°
C14	C13	N3	H2	178.9°	179.7°
N3	C12	C15	C14	0.2°	0.4°
N3	C12	N2	C15	179.8°	180.0°
N3	C12	N2	C11	179.6°	180.0°
N3	C12	C15	C16	179.7°	180.0°
C12	N3	C13	H7	178.9°	180.0°
C14	C15	C12	N2	179.9°	179.6°
C14	C15	C12	C16	179.4°	179.6°
C14	C15	C16	C10	177.2°	179.6°
C15	C14	C13	H7	179.0°	179.7°
C14	C15	C16	H15	2.7°	0.5°
N2	C12	C15	C16	0.5°	0.0°
C12	N2	C11	C10	2.1°	0.1°
N2	C12	N3	H2	0.6°	0.0°
C12	N2	C11	H13	177.9°	180.0°
C15	C12	N2	C11	0.3°	0.0°
C12	C15	C16	C10	3.6°	0.0°
C15	C12	N3	H2	179.2°	180.0°
C12	C15	C14	H14	179.6°	179.9°
C12	C15	C16	H15	176.4°	180.0°
N2	C11	C10	H13	180.0°	179.9°
N2	C11	C10	C16	5.1°	0.1°
N2	C11	C10	C9	173.1°	179.9°
C15	C16	C10	C11	5.6°	0.1°
C15	C16	C10	H15	180.0°	179.9°
C15	C16	C10	C9	172.6°	180.0°
C16	C15	C14	H14	1.2°	0.3°
C11	C10	C16	C9	167.0°	179.9°
C11	C10	C9	C8	43.1°	130.1°
C11	C10	C9	C4	143.5°	50.5°
C11	C10	C16	H15	174.5°	179.9°
C16	C10	C9	C8	123.8°	50.0°
C16	C10	C9	C4	49.6°	129.4°
C16	C10	C11	H13	174.9°	180.0°
C10	C9	C8	C4	176.0°	179.4°
C10	C9	C8	C7	177.6°	180.0°
C10	C9	C4	N1	4.0°	0.3°
C10	C9	C4	C5	174.2°	180.0°
C10	C9	C8	H6	2.3°	0.3°
C9	C10	C11	H13	6.9°	0.0°
C9	C10	C16	H15	7.4°	0.0°
C9	C8	C7	H6	180.0°	179.7°
C8	C9	C4	N1	176.7°	179.7°
C8	C9	C4	C5	1.5°	0.6°
C9	C8	C7	C6	1.2°	0.3°
C9	C8	C7	H5	178.8°	179.7°
C4	C9	C8	C7	1.7°	0.6°
C9	C4	N1	C5	178.4°	179.7°
C9	C4	N1	C3	142.7°	154.8°
C9	C4	C5	C6	0.9°	0.3°
C9	C4	N1	H1	37.3°	25.5°
C9	C4	C5	H3	179.1°	179.8°
C4	C9	C8	H6	178.3°	179.7°
C8	C7	C6	H5	180.0°	180.0°
C8	C7	C6	C5	0.4°	0.0°
C8	C7	C6	H4	179.6°	179.9°
C4	N1	C3	H1	180.0°	179.7°
N1	C4	C5	C6	177.9°	180.0°
C4	N1	C3	C2	37.0°	174.4°
C4	N1	C3	O1	143.4°	5.6°
N1	C4	C5	H3	2.1°	0.0°
C4	C5	C6	C7	0.3°	0.0°
C5	C4	N1	C3	38.8°	24.9°
C4	C5	C6	H3	180.0°	180.0°
C5	C4	N1	H1	141.2°	154.8°
C4	C5	C6	H4	179.7°	179.9°
C7	C6	C5	H4	180.0°	179.9°
C7	C6	C5	H3	179.7°	180.0°
C6	C7	C8	H6	178.8°	180.0°
N1	C3	C2	O1	179.6°	180.0°
N1	C3	C2	C1	175.7°	180.0°
N1	C3	C2	H11	62.1°	60.0°
N1	C3	C2	H12	53.7°	60.0°
C5	C6	C7	H5	179.5°	180.0°
C3	C2	C1	H11	122.1°	120.0°
C3	C2	C1	H12	122.1°	120.0°
C2	C3	N1	H1	143.1°	5.3°
C3	C2	C1	H8	180.0°	60.0°
C3	C2	C1	H9	60.0°	60.0°
C3	C2	C1	H10	60.0°	180.0°
C3	C2	H11	H12	113.0°	120.0°
O1	C3	C2	C1	3.9°	0.0°
O1	C3	N1	H1	36.6°	174.7°
O1	C3	C2	H11	118.2°	120.0°
O1	C3	C2	H12	126.0°	120.0°
C2	C1	H8	H9	120.0°	120.0°
C2	C1	H8	H10	120.0°	120.0°
C2	C1	H9	H10	120.0°	120.0°
C1	C2	H11	H12	113.0°	120.0°
H2	N3	C13	H7	1.1°	0.3°
H3	C5	C6	H4	0.3°	0.0°
H4	C6	C7	H5	0.5°	0.1°
H5	C7	C8	H6	1.2°	0.0°
H7	C13	C14	H14	0.9°	0.0°
H8	C1	H9	H10	120.0°	120.0°
H8	C1	C2	H11	57.9°	60.0°
H8	C1	C2	H12	57.9°	NaN°
H9	C1	C2	H11	177.9°	180.0°
H9	C1	C2	H12	62.1°	60.0°
H10	C1	C2	H11	62.1°	60.1°
H10	C1	C2	H12	177.9°	60.0°

Release date:	2025-01-08
Definition date:	2024-11-25
Last modified:	2025-01-03
Release status:	REL
Processing site:	PDBE
Derived from:	9HHW