A1I12

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C05	sing	1.54Å	1.57Å
C01	C02	sing	1.55Å	1.31Å
C05	N04	sing	1.47Å	1.54Å
C02	C03	sing	1.55Å	1.65Å
O07	C06	doub	1.22Å	1.14Å
N04	C06	sing	1.35Å	1.42Å
N04	C03	sing	1.48Å	1.31Å
C06	C08	sing	1.48Å	1.56Å
C08	C13	doub	1.40Å	1.38Å	Aromatic
C08	C09	sing	1.40Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C09	C10	doub	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.37Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C11	C14	sing	1.51Å	1.57Å
C14	N15	sing	1.47Å	1.44Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C02	H5	sing	1.09Å	1.10Å
C02	H6	sing	1.09Å	1.10Å
C03	H7	sing	1.09Å	1.10Å
C03	H8	sing	1.09Å	1.10Å
C05	H9	sing	1.09Å	1.10Å
C05	H10	sing	1.09Å	1.10Å
C09	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
N15	H15	sing	1.01Å	1.00Å
N15	H16	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C05	C01	C02	104.3°	102.9°
C01	C05	N04	101.6°	107.3°
C05	C01	H3	110.7°	110.7°
C05	C01	H4	110.8°	110.7°
C01	C05	H9	111.4°	109.9°
C01	C05	H10	111.4°	109.8°
C01	C02	C03	106.9°	101.6°
C02	C01	H3	110.7°	110.7°
C02	C01	H4	110.8°	110.7°
C01	C02	H5	110.1°	111.0°
C01	C02	H6	110.1°	111.0°
C05	N04	C06	124.3°	125.7°
C05	N04	C03	106.7°	108.7°
N04	C05	H9	111.4°	109.9°
N04	C05	H10	111.4°	109.9°
C02	C03	N04	106.5°	104.8°
C03	C02	H5	110.1°	111.0°
C03	C02	H6	110.1°	111.0°
C02	C03	H7	110.2°	110.4°
C02	C03	H8	110.2°	110.4°
O07	C06	N04	115.7°	120.0°
O07	C06	C08	120.6°	120.0°
C06	N04	C03	129.0°	125.6°
N04	C06	C08	123.7°	120.0°
N04	C03	H7	110.2°	110.4°
N04	C03	H8	110.2°	110.4°
C06	C08	C13	118.3°	120.1°
C06	C08	C09	122.5°	120.1°
C13	C08	C09	119.2°	119.8°
C08	C13	C12	121.9°	119.8°
C08	C13	H2	119.0°	120.1°
C08	C09	C10	118.8°	119.8°
C08	C09	H11	120.6°	120.1°
C13	C12	C11	119.2°	120.1°
C12	C13	H2	119.1°	120.1°
C13	C12	H12	120.4°	119.9°
C09	C10	C11	121.3°	120.1°
C09	C10	H1	119.4°	120.0°
C10	C09	H11	120.6°	120.1°
C12	C11	C10	119.5°	120.3°
C12	C11	C14	118.5°	119.8°
C11	C12	H12	120.4°	119.9°
C10	C11	C14	122.0°	119.9°
C11	C10	H1	119.3°	119.9°
C11	C14	N15	112.4°	109.5°
C11	C14	H13	108.7°	109.5°
C11	C14	H14	108.8°	109.4°
N15	C14	H13	108.8°	109.5°
N15	C14	H14	108.7°	109.5°
C14	N15	H15	109.5°	111.0°
C14	N15	H16	109.5°	111.0°
H3	C01	H4	109.5°	110.8°
H5	C02	H6	109.4°	110.9°
H7	C03	H8	109.5°	110.3°
H9	C05	H10	109.5°	110.0°
H13	C14	H14	109.5°	109.5°
H15	N15	H16	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C05	C01	C02	H3	119.2°	118.3°
C05	C01	C02	H4	119.2°	118.4°
C01	C05	N04	H9	118.7°	119.4°
C01	C05	N04	H10	118.7°	119.4°
C05	C01	C02	C03	27.1°	35.6°
C01	C05	N04	C06	146.1°	179.0°
C01	C05	N04	C03	33.1°	1.1°
C05	C01	H3	H4	122.4°	123.2°
C05	C01	C02	H5	146.7°	153.6°
C05	C01	C02	H6	92.5°	82.6°
C01	C05	H9	H10	123.7°	121.1°
C02	C01	C05	N04	37.3°	22.2°
C01	C02	C03	H5	119.6°	118.0°
C01	C02	C03	H6	119.6°	118.1°
C01	C02	C03	N04	6.8°	37.1°
C02	C01	H3	H4	122.4°	123.3°
C01	C02	H5	H6	121.2°	123.9°
C01	C02	C03	H7	112.7°	81.8°
C01	C02	C03	H8	126.3°	156.0°
C02	C01	C05	H9	81.5°	97.2°
C02	C01	C05	H10	156.0°	141.6°
C05	N04	C03	C02	17.6°	24.2°
C05	N04	C06	O07	0.7°	175.0°
C05	N04	C06	C03	179.0°	179.9°
C05	N04	C06	C08	179.8°	5.0°
N04	C05	C01	H3	81.9°	140.6°
N04	C05	C01	H4	156.4°	96.2°
C05	N04	C03	H7	137.2°	94.7°
C05	N04	C03	H8	101.9°	143.0°
N04	C05	H9	H10	123.7°	121.1°
C02	C03	N04	C06	161.5°	155.9°
C02	C03	N04	H7	119.5°	118.9°
C02	C03	N04	H8	119.5°	118.9°
C03	C02	C01	H3	92.1°	153.9°
C03	C02	C01	H4	146.3°	82.8°
C03	C02	H5	H6	121.2°	123.9°
C02	C03	H7	H8	121.4°	122.3°
O07	C06	N04	C08	179.1°	179.9°
O07	C06	N04	C03	179.7°	4.9°
O07	C06	C08	C13	23.1°	41.6°
O07	C06	C08	C09	156.3°	137.6°
N04	C06	C08	C13	155.9°	138.5°
N04	C06	C08	C09	24.6°	42.3°
C06	N04	C03	H7	42.0°	85.2°
C06	N04	C03	H8	78.9°	37.1°
C06	N04	C05	H9	95.2°	59.6°
C06	N04	C05	H10	27.4°	61.6°
C03	N04	C06	C08	1.2°	175.1°
N04	C03	C02	H5	126.4°	155.1°
N04	C03	C02	H6	112.8°	81.0°
N04	C03	H7	H8	121.4°	122.3°
C03	N04	C05	H9	85.6°	120.5°
C03	N04	C05	H10	151.8°	118.3°
C06	C08	C13	C09	179.5°	179.2°
C06	C08	C13	C12	179.7°	180.0°
C06	C08	C09	C10	179.7°	179.7°
C06	C08	C13	H2	0.3°	0.5°
C06	C08	C09	H11	0.3°	0.2°
C08	C13	C12	H2	180.0°	179.5°
C13	C08	C09	C10	0.8°	0.5°
C08	C13	C12	C11	0.8°	0.6°
C13	C08	C09	H11	179.2°	179.4°
C08	C13	C12	H12	179.2°	180.0°
C09	C08	C13	C12	0.2°	0.8°
C08	C09	C10	H11	180.0°	179.8°
C08	C09	C10	C11	0.4°	0.1°
C08	C09	C10	H1	179.7°	179.7°
C09	C08	C13	H2	179.8°	179.7°
C13	C12	C11	H12	180.0°	179.4°
C13	C12	C11	C10	1.2°	0.0°
C13	C12	C11	C14	179.7°	180.0°
C09	C10	C11	C12	0.7°	0.3°
C09	C10	C11	H1	180.0°	179.7°
C09	C10	C11	C14	179.1°	179.7°
C12	C11	C10	C14	178.4°	180.0°
C12	C11	C14	N15	118.1°	90.0°
C12	C11	C10	H1	179.3°	180.0°
C11	C12	C13	H2	179.2°	180.0°
C12	C11	C14	H13	2.3°	30.0°
C12	C11	C14	H14	121.5°	150.0°
C10	C11	C14	N15	63.4°	90.0°
C11	C10	C09	H11	179.6°	179.9°
C10	C11	C12	H12	178.8°	179.5°
C10	C11	C14	H13	176.1°	150.0°
C10	C11	C14	H14	57.0°	30.0°
C11	C14	N15	H13	120.4°	120.0°
C11	C14	N15	H14	120.4°	120.0°
C14	C11	C10	H1	0.9°	0.0°
C14	C11	C12	H12	0.3°	0.6°
C11	C14	H13	H14	118.7°	120.0°
C11	C14	N15	H15	180.0°	180.0°
C11	C14	N15	H16	60.0°	56.1°
N15	C14	H13	H14	118.7°	120.0°
C14	N15	H15	H16	120.0°	123.9°
H1	C10	C09	H11	0.4°	0.4°
H2	C13	C12	H12	0.8°	0.5°
H3	C01	C02	H5	27.5°	88.1°
H3	C01	C02	H6	148.3°	35.8°
H3	C01	C05	H9	159.4°	21.1°
H3	C01	C05	H10	36.8°	100.0°
H4	C01	C02	H5	94.1°	35.2°
H4	C01	C02	H6	26.6°	159.1°
H4	C01	C05	H9	37.7°	144.4°
H4	C01	C05	H10	84.8°	23.2°
H5	C02	C03	H7	6.9°	36.2°
H5	C02	C03	H8	114.1°	86.0°
H6	C02	C03	H7	127.7°	160.1°
H6	C02	C03	H8	6.7°	37.8°
H13	C14	N15	H15	59.6°	60.0°
H13	C14	N15	H16	179.5°	176.1°
H14	C14	N15	H15	59.5°	60.0°
H14	C14	N15	H16	60.4°	63.9°

Release date:	2026-01-21
Definition date:	2025-02-17
Last modified:	2026-01-16
Release status:	REL
Processing site:	PDBE
Derived from:	9IES