A1JE9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.47Å	1.47Å
C	C1	sing	1.54Å	1.53Å
C1	O	sing	1.44Å	1.44Å
O	C2	sing	1.44Å	1.43Å
C2	C3	sing	1.54Å	1.53Å
C4	C3	sing	1.54Å	1.52Å
O1	C4	sing	1.44Å	1.44Å
C5	O1	sing	1.44Å	1.43Å
C	C5	sing	1.54Å	1.53Å
C2	C5	sing	1.56Å	1.54Å
C3	O2	sing	1.45Å	1.46Å
O2	C6	sing	1.35Å	1.35Å
C6	O3	doub	1.22Å	1.21Å
N1	C6	sing	1.35Å	1.36Å
C7	N1	sing	1.40Å	1.42Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C12	C7	sing	1.39Å	1.39Å	Aromatic
N	H5	sing	1.01Å	1.00Å
N	H16	sing	1.01Å	1.00Å
C	H	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C10	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	112.7°	110.5°
N	C	C5	113.1°	110.5°
C	N	H5	109.5°	111.0°
C	N	H16	109.5°	111.0°
N	C	H	110.2°	110.4°
C	C1	O	103.4°	104.8°
C1	C	C5	101.6°	104.3°
C1	C	H	109.5°	110.5°
C	C1	H7	111.0°	110.4°
C	C1	H6	111.0°	110.4°
C1	O	C2	107.0°	105.6°
O	C1	H7	111.0°	110.3°
O	C1	H6	111.0°	110.3°
O	C2	C3	113.1°	108.7°
O	C2	C5	105.8°	104.7°
O	C2	H1	112.1°	112.7°
C2	C3	C4	102.0°	104.2°
C3	C2	C5	104.5°	104.0°
C2	C3	O2	113.8°	110.5°
C3	C2	H1	110.5°	112.7°
C2	C3	H2	110.8°	110.4°
C3	C4	O1	103.7°	104.8°
C4	C3	O2	107.1°	110.5°
C4	C3	H2	111.0°	110.6°
C3	C4	H9	110.9°	110.4°
C3	C4	H8	110.9°	110.3°
C4	O1	C5	107.3°	105.6°
O1	C4	H9	110.9°	110.4°
O1	C4	H8	110.9°	110.4°
O1	C5	C	110.4°	108.7°
O1	C5	C2	106.4°	104.7°
O1	C5	H3	112.6°	113.2°
C	C5	C2	105.0°	104.0°
C5	C	H	109.4°	110.6°
C	C5	H3	111.0°	112.8°
C5	C2	H1	110.5°	113.4°
C2	C5	H3	111.0°	112.8°
C3	O2	C6	117.7°	117.0°
O2	C3	H2	111.8°	110.5°
O2	C6	O3	124.2°	120.0°
O2	C6	N1	108.7°	120.0°
O3	C6	N1	127.1°	120.0°
C6	N1	C7	128.2°	120.1°
C6	N1	H10	115.9°	120.0°
N1	C7	C8	116.6°	120.1°
N1	C7	C12	124.1°	120.0°
C7	N1	H10	115.9°	120.0°
C7	C8	C9	120.2°	120.0°
C8	C7	C12	119.3°	119.9°
C7	C8	H11	119.9°	120.0°
C8	C9	C10	120.4°	120.0°
C9	C8	H11	119.9°	120.1°
C8	C9	H12	119.8°	120.0°
C9	C10	C11	119.7°	120.1°
C9	C10	H13	120.2°	119.9°
C10	C9	H12	119.8°	120.0°
C10	C11	C12	120.5°	120.1°
C11	C10	H13	120.1°	120.0°
C10	C11	H14	119.8°	119.9°
C11	C12	C7	119.9°	119.9°
C12	C11	H14	119.7°	119.9°
C11	C12	H15	120.0°	120.1°
C7	C12	H15	120.1°	120.0°
H5	N	H16	109.5°	111.0°
H7	C1	H6	109.5°	110.5°
H9	C4	H8	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	C5	121.3°	118.7°
N	C	C1	H	123.1°	122.5°
N	C	C1	O	83.3°	143.2°
N	C	C5	O1	145.9°	129.3°
N	C	C5	H	123.3°	122.6°
N	C	C5	C2	99.8°	119.6°
C	N	H5	H16	120.0°	124.0°
N	C	C1	H7	157.7°	97.9°
N	C	C1	H6	35.8°	24.5°
N	C	C5	H3	20.2°	2.9°
C	C1	O	H7	119.0°	118.9°
C	C1	O	H6	119.0°	118.8°
C	C1	O	C2	41.9°	40.6°
C1	C	C5	O1	93.1°	112.0°
C1	C	C5	H	115.7°	118.8°
C1	C	C5	C2	21.2°	0.9°
C1	C	N	H5	180.0°	61.4°
C1	C	N	H16	60.0°	174.6°
C	C1	H7	H6	122.8°	122.4°
C1	C	C5	H3	141.2°	121.6°
C1	O	C2	C3	86.1°	150.5°
O	C1	C	C5	38.0°	24.5°
C1	O	C2	C5	27.7°	39.9°
O	C1	C	H	153.7°	94.3°
O	C1	H7	H6	122.8°	122.2°
C1	O	C2	H1	148.2°	83.9°
O	C2	C3	C5	114.6°	111.1°
O	C2	C3	H1	126.6°	125.6°
O	C2	C3	C4	137.5°	112.1°
O	C2	C5	O1	119.7°	91.1°
O	C2	C5	C	2.6°	23.0°
O	C2	C5	H1	121.5°	123.2°
O	C2	C3	O2	22.6°	6.6°
C2	O	C1	H7	77.1°	159.5°
C2	O	C1	H6	160.9°	78.2°
O	C2	C3	H2	104.4°	129.1°
O	C2	C5	H3	117.5°	145.5°
C2	C3	C4	O2	119.7°	118.7°
C2	C3	C4	H2	118.0°	118.7°
C2	C3	C4	O1	38.1°	24.5°
C3	C2	C5	O1	0.1°	22.9°
C3	C2	C5	C	117.0°	137.0°
C3	C2	C5	H1	118.9°	122.8°
C2	C3	O2	H2	126.4°	122.5°
C2	C3	O2	C6	78.6°	150.0°
C2	C3	C4	H9	157.1°	143.4°
C2	C3	C4	H8	81.0°	94.4°
C3	C2	C5	H3	122.9°	100.6°
C3	C4	O1	H9	119.1°	118.9°
C3	C4	O1	H8	119.1°	118.8°
C3	C4	O1	C5	40.0°	40.6°
C4	C3	C2	C5	22.9°	0.9°
C4	C3	O2	H2	121.7°	122.7°
C4	C3	O2	C6	169.6°	95.2°
C4	C3	C2	H1	95.9°	122.3°
C3	C4	H9	H8	122.7°	122.2°
C4	O1	C5	C	138.2°	150.5°
C4	O1	C5	C2	24.7°	39.8°
O1	C4	C3	O2	81.6°	94.2°
O1	C4	C3	H2	156.1°	143.2°
O1	C4	H9	H8	122.7°	122.3°
C4	O1	C5	H3	97.0°	83.4°
O1	C5	C	C2	114.3°	111.1°
O1	C5	C	H3	125.7°	126.4°
O1	C5	C2	H3	122.8°	123.5°
O1	C5	C	H	22.6°	6.7°
O1	C5	C2	H1	118.8°	145.7°
C5	O1	C4	H9	159.0°	159.5°
C5	O1	C4	H8	79.1°	78.3°
C	C5	C2	H3	120.1°	122.5°
C5	C	N	H5	65.5°	176.3°
C5	C	N	H16	54.5°	59.8°
C5	C	C1	H7	81.0°	143.3°
C5	C	C1	H6	157.1°	94.2°
C	C5	C2	H1	124.1°	100.3°
C5	C2	C3	O2	92.0°	117.7°
C2	C5	C	H	136.9°	117.8°
C5	C2	C3	H2	141.0°	119.7°
C3	O2	C6	O3	23.1°	0.0°
C3	O2	C6	N1	155.9°	180.0°
O2	C3	C2	H1	149.1°	119.0°
O2	C3	C4	H9	37.4°	24.7°
O2	C3	C4	H8	159.3°	146.9°
O2	C6	O3	N1	178.9°	180.0°
O2	C6	N1	C7	169.9°	175.4°
C6	O2	C3	H2	47.8°	27.5°
O2	C6	N1	H10	10.1°	4.6°
O3	C6	N1	C7	11.0°	4.6°
O3	C6	N1	H10	168.9°	175.3°
C6	N1	C7	H10	180.0°	180.0°
C6	N1	C7	C8	176.5°	144.9°
C6	N1	C7	C12	4.7°	35.1°
N1	C7	C8	C12	178.9°	179.9°
N1	C7	C8	C9	178.4°	179.8°
N1	C7	C12	C11	178.4°	180.0°
N1	C7	C12	H15	1.6°	0.1°
N1	C7	C8	H11	1.5°	0.0°
C7	C8	C9	H11	180.0°	179.8°
C7	C8	C9	C10	0.3°	0.5°
C8	C7	C12	C11	0.4°	0.1°
C8	C7	C12	H15	179.6°	180.0°
C7	C8	C9	H12	179.7°	180.0°
C8	C7	N1	H10	3.5°	35.1°
C8	C9	C10	H12	180.0°	179.5°
C8	C9	C10	C11	0.1°	0.5°
C9	C8	C7	C12	0.5°	0.2°
C8	C9	C10	H13	179.9°	179.7°
C9	C10	C11	H13	180.0°	179.8°
C9	C10	C11	C12	0.0°	0.2°
C9	C10	C11	H14	180.0°	179.8°
C10	C9	C8	H11	179.7°	179.7°
C10	C11	C12	H14	180.0°	180.0°
C10	C11	C12	C7	0.2°	0.1°
C10	C11	C12	H15	179.8°	180.0°
C11	C10	C9	H12	179.9°	180.0°
C11	C12	C7	H15	180.0°	179.9°
C12	C11	C10	H13	180.0°	180.0°
C7	C12	C11	H14	179.8°	180.0°
C12	C7	C8	H11	179.6°	180.0°
C12	C7	N1	H10	175.3°	144.9°
H5	N	C	H	57.4°	61.1°
H16	N	C	H	177.4°	62.9°
H	C	C1	H7	34.6°	24.5°
H	C	C1	H6	87.3°	146.9°
H	C	C5	H3	103.1°	119.7°
H13	C10	C11	H14	0.1°	0.0°
H13	C10	C9	H12	0.1°	0.2°
H14	C11	C12	H15	0.2°	0.1°
H1	C2	C3	H2	22.2°	3.5°
H1	C2	C5	H3	4.1°	22.2°
H2	C3	C4	H9	84.9°	97.9°
H2	C3	C4	H8	37.0°	24.3°
H11	C8	C9	H12	0.3°	0.2°

Release date:	2025-12-31
Definition date:	2025-06-03
Last modified:	2025-12-26
Release status:	REL
Processing site:	PDBE
Derived from:	9RDZ