A1JE5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	N01	sing	1.47Å	1.48Å
C01	C05	sing	1.50Å	1.48Å
N01	C02	sing	1.47Å	1.49Å
C02	C03	sing	1.53Å	1.55Å
C02	C07	sing	1.51Å	1.51Å
C03	C04	sing	1.50Å	1.49Å
C04	C05	doub	1.31Å	1.34Å
C04	N03	sing	1.40Å	1.38Å
C05	N02	sing	1.40Å	1.44Å
C07	N04	doub	1.31Å	1.36Å	Aromatic
C07	O01	sing	1.34Å	1.43Å	Aromatic
N04	C08	sing	1.35Å	1.36Å	Aromatic
C08	N05	doub	1.31Å	1.37Å	Aromatic
C08	C09	sing	1.49Å	1.45Å
N05	O01	sing	1.21Å	1.54Å	Aromatic
C09	C10	doub	1.40Å	1.47Å	Aromatic
C09	C13	sing	1.40Å	1.48Å	Aromatic
C10	C11	sing	1.38Å	1.34Å	Aromatic
C11	N06	doub	1.32Å	1.37Å	Aromatic
N06	C12	sing	1.32Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.36Å	Aromatic
C01	H01	sing	1.09Å	1.10Å
C01	H02	sing	1.09Å	1.10Å
C02	H04	sing	1.09Å	1.10Å
C03	H06	sing	1.09Å	1.10Å
C03	H05	sing	1.09Å	1.10Å
C10	H09	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
N01	H1	sing	1.01Å	1.00Å
N02	H3	sing	0.97Å	1.00Å
N02	H07	sing	0.97Å	1.00Å
N03	H4	sing	0.97Å	1.00Å
N03	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N01	C01	C05	113.4°	110.2°
C01	N01	C02	112.1°	110.3°
N01	C01	H01	108.5°	109.3°
N01	C01	H02	108.5°	109.3°
C01	N01	H1	108.8°	111.0°
C01	C05	C04	123.3°	123.1°
C01	C05	N02	128.0°	118.4°
C05	C01	H01	108.5°	109.3°
C05	C01	H02	108.5°	109.4°
N01	C02	C03	111.3°	108.5°
N01	C02	C07	112.9°	109.6°
N01	C02	H04	107.0°	109.8°
C02	N01	H1	108.8°	111.0°
C03	C02	C07	112.0°	109.7°
C02	C03	C04	109.6°	109.7°
C03	C02	H04	106.3°	109.6°
C02	C03	H06	109.4°	109.5°
C02	C03	H05	109.4°	109.4°
C02	C07	N04	122.3°	126.4°
C02	C07	O01	125.6°	126.4°
C07	C02	H04	106.8°	109.6°
C03	C04	C05	123.2°	122.7°
C03	C04	N03	124.6°	118.7°
C04	C03	H06	109.4°	109.5°
C04	C03	H05	109.4°	109.4°
C05	C04	N03	112.2°	118.7°
C04	C05	N02	108.6°	118.5°
C04	N03	H4	109.5°	120.0°
C04	N03	H2	109.5°	120.0°
C05	N02	H3	109.5°	120.0°
C05	N02	H07	109.5°	120.0°
N04	C07	O01	112.1°	107.1°
C07	N04	C08	107.4°	105.6°
C07	O01	N05	102.5°	110.0°
N04	C08	N05	113.4°	107.2°
N04	C08	C09	121.1°	126.4°
N05	C08	C09	125.3°	126.4°
C08	N05	O01	104.6°	110.1°
C08	C09	C10	120.5°	120.9°
C08	C09	C13	122.7°	120.9°
C10	C09	C13	116.6°	118.2°
C09	C10	C11	119.3°	119.0°
C09	C10	H09	120.3°	120.5°
C09	C13	C12	118.9°	119.0°
C09	C13	H12	120.6°	120.5°
C10	C11	N06	122.8°	120.9°
C11	C10	H09	120.4°	120.5°
C10	C11	H10	118.6°	119.6°
C11	N06	C12	120.1°	122.0°
N06	C11	H10	118.6°	119.5°
N06	C12	C13	122.3°	120.9°
N06	C12	H11	118.9°	119.5°
C13	C12	H11	118.9°	119.6°
C12	C13	H12	120.6°	120.4°
H01	C01	H02	109.4°	109.2°
H06	C03	H05	109.4°	109.4°
H3	N02	H07	109.5°	120.1°
H4	N03	H2	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N01	C01	C05	H01	120.6°	120.2°
N01	C01	C05	H02	120.6°	120.2°
C01	N01	C02	H1	120.4°	123.4°
C01	N01	C02	C03	60.7°	69.2°
C01	N01	C02	C07	172.3°	171.0°
N01	C01	C05	C04	10.8°	17.1°
N01	C01	C05	N02	169.4°	163.0°
N01	C01	H01	H02	118.2°	119.6°
C01	N01	C02	H04	55.1°	50.6°
C05	C01	N01	C02	40.9°	51.1°
C01	C05	C04	C03	0.0°	0.4°
C01	C05	C04	N02	179.8°	179.9°
C01	C05	C04	N03	179.9°	179.7°
C05	C01	H01	H02	118.2°	119.7°
C05	C01	N01	H1	79.5°	72.2°
C01	C05	N02	H3	180.0°	6.4°
C01	C05	N02	H07	60.0°	173.6°
N01	C02	C03	C07	127.5°	119.7°
N01	C02	C03	H04	116.2°	119.9°
N01	C02	C07	H04	117.3°	120.5°
N01	C02	C03	C04	47.5°	49.2°
N01	C02	C07	N04	166.8°	136.0°
N01	C02	C07	O01	14.2°	44.4°
C02	N01	C01	H01	79.7°	171.4°
C02	N01	C01	H02	161.5°	69.1°
N01	C02	C03	H06	72.5°	70.9°
N01	C02	C03	H05	167.6°	169.2°
C03	C02	C07	H04	116.0°	120.4°
C02	C03	C04	H06	120.0°	120.1°
C02	C03	C04	H05	120.0°	120.0°
C02	C03	C04	C05	18.3°	16.6°
C02	C03	C04	N03	161.6°	163.5°
C03	C02	C07	N04	40.1°	105.0°
C03	C02	C07	O01	140.8°	74.7°
C02	C03	H06	H05	119.9°	119.8°
C03	C02	N01	H1	59.7°	54.2°
C07	C02	C03	C04	175.0°	168.9°
C02	C07	N04	O01	179.2°	179.7°
C02	C07	N04	C08	179.4°	179.9°
C02	C07	O01	N05	179.5°	179.9°
C07	C02	C03	H06	55.0°	48.8°
C07	C02	C03	H05	64.9°	71.0°
C07	C02	N01	H1	67.3°	65.6°
C03	C04	C05	N03	179.9°	179.9°
C03	C04	C05	N02	179.8°	179.7°
C04	C03	C02	H04	68.7°	70.7°
C04	C03	H06	H05	119.9°	119.9°
C03	C04	N03	H4	180.0°	6.5°
C03	C04	N03	H2	60.0°	173.6°
C04	C05	C01	H01	109.8°	137.3°
C04	C05	C01	H02	131.4°	103.1°
C05	C04	C03	H06	101.7°	103.5°
C05	C04	C03	H05	138.3°	136.6°
C04	C05	N02	H3	0.2°	173.7°
C04	C05	N02	H07	119.8°	6.3°
C05	C04	N03	H4	0.1°	173.4°
C05	C04	N03	H2	120.1°	6.5°
N03	C04	C05	N02	0.1°	0.3°
N03	C04	C03	H06	78.3°	76.4°
N03	C04	C03	H05	41.6°	43.5°
C04	N03	H4	H2	120.0°	179.9°
N02	C05	C01	H01	70.0°	42.8°
N02	C05	C01	H02	48.8°	76.8°
C05	N02	H3	H07	120.0°	180.0°
C07	N04	C08	N05	1.9°	0.2°
C07	N04	C08	C09	177.1°	179.8°
N04	C07	O01	N05	0.4°	0.3°
N04	C07	C02	H04	75.9°	15.4°
O01	C07	N04	C08	1.4°	0.3°
C07	O01	N05	C08	0.7°	0.2°
O01	C07	C02	H04	103.2°	164.9°
N04	C08	N05	C09	174.9°	180.0°
N04	C08	N05	O01	1.7°	0.0°
N04	C08	C09	C10	146.8°	180.0°
N04	C08	C09	C13	27.8°	0.3°
N05	C08	C09	C10	27.8°	0.0°
N05	C08	C09	C13	157.6°	179.7°
C09	C08	N05	O01	176.6°	180.0°
C08	C09	C10	C13	174.9°	179.7°
C08	C09	C10	C11	176.4°	180.0°
C08	C09	C13	C12	176.7°	180.0°
C08	C09	C10	H09	3.5°	0.0°
C08	C09	C13	H12	3.3°	0.1°
C09	C10	C11	H09	180.0°	180.0°
C09	C10	C11	N06	0.9°	0.0°
C10	C09	C13	C12	1.9°	0.2°
C09	C10	C11	H10	179.1°	180.0°
C10	C09	C13	H12	178.2°	179.6°
C13	C09	C10	C11	1.5°	0.3°
C09	C13	C12	N06	1.6°	0.1°
C09	C13	C12	H12	180.0°	179.9°
C13	C09	C10	H09	178.5°	179.8°
C09	C13	C12	H11	178.4°	180.0°
C10	C11	N06	H10	180.0°	180.0°
C10	C11	N06	C12	0.5°	0.4°
C11	N06	C12	C13	0.9°	0.4°
N06	C11	C10	H09	179.1°	179.9°
C11	N06	C12	H11	179.1°	179.7°
N06	C12	C13	H11	180.0°	180.0°
C12	N06	C11	H10	179.5°	179.7°
N06	C12	C13	H12	178.4°	180.0°
H01	C01	N01	H1	159.9°	48.0°
H02	C01	N01	H1	41.0°	167.5°
H04	C02	C03	H06	171.3°	169.2°
H04	C02	C03	H05	51.3°	49.3°
H04	C02	N01	H1	175.5°	174.0°
H09	C10	C11	H10	0.9°	0.0°
H11	C12	C13	H12	1.6°	0.1°

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