A1EB0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O34	C32	doub	1.22Å	1.19Å
C28	C27	doub	1.38Å	1.51Å	Aromatic
C28	C29	sing	1.40Å	1.52Å	Aromatic
C32	C29	sing	1.48Å	1.51Å
C32	N33	sing	1.35Å	1.44Å
C36	N33	sing	1.46Å	1.45Å
C27	C26	sing	1.40Å	1.52Å	Aromatic
C29	C30	doub	1.40Å	1.52Å	Aromatic
C26	C14	sing	1.48Å	1.49Å
C26	C31	doub	1.39Å	1.51Å	Aromatic
C30	C31	sing	1.38Å	1.51Å	Aromatic
C15	C14	doub	1.39Å	1.52Å	Aromatic
C15	C16	sing	1.38Å	1.52Å	Aromatic
C14	C13	sing	1.39Å	1.50Å	Aromatic
C16	C17	doub	1.38Å	1.51Å	Aromatic
C13	F18	sing	1.35Å	1.35Å
C13	C12	doub	1.40Å	1.50Å	Aromatic
C17	C12	sing	1.40Å	1.51Å	Aromatic
C17	F19	sing	1.35Å	1.35Å
C12	C10	sing	1.48Å	1.50Å
O11	C10	doub	1.22Å	1.18Å
C10	N09	sing	1.35Å	1.43Å
N09	C03	sing	1.40Å	1.43Å
C03	C04	doub	1.36Å	1.36Å	Aromatic
C03	C02	sing	1.42Å	1.36Å	Aromatic
C04	N05	sing	1.36Å	1.34Å	Aromatic
O08	C06	doub	1.22Å	1.19Å
C21	C22	sing	1.53Å	1.51Å
C21	C20	sing	1.53Å	1.53Å
C22	C23	sing	1.53Å	1.52Å
C02	C06	sing	1.47Å	1.52Å
C02	N01	doub	1.32Å	1.33Å	Aromatic
C06	N07	sing	1.35Å	1.44Å
N05	N01	sing	1.28Å	1.38Å	Aromatic
N07	C20	sing	1.46Å	1.46Å
C20	C25	sing	1.53Å	1.53Å
C23	N35	sing	1.47Å	1.46Å
C23	C24	sing	1.53Å	1.52Å
C25	C24	sing	1.53Å	1.52Å
C15	H151	sing	1.08Å	1.08Å
C20	H201	sing	1.09Å	1.10Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
C22	H221	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C28	H281	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
C23	H231	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
C25	H251	sing	1.09Å	1.10Å
C27	H271	sing	1.08Å	1.08Å
C30	H301	sing	1.08Å	1.08Å
C31	H311	sing	1.08Å	1.08Å
C36	H363	sing	1.09Å	1.10Å
C36	H362	sing	1.09Å	1.10Å
C36	H361	sing	1.09Å	1.10Å
N05	H051	sing	0.97Å	1.00Å
N07	H071	sing	0.97Å	1.00Å
N09	H091	sing	0.97Å	1.00Å
N33	H331	sing	0.97Å	1.00Å
N35	H351	sing	1.01Å	1.00Å
N35	H353	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O34	C32	C29	119.1°	120.0°
O34	C32	N33	123.5°	120.0°
C27	C28	C29	118.4°	120.0°
C28	C27	C26	118.1°	120.0°
C27	C28	H281	120.8°	120.0°
C28	C27	H271	121.0°	120.0°
C28	C29	C32	119.2°	120.0°
C28	C29	C30	122.8°	120.0°
C29	C28	H281	120.8°	120.0°
C29	C32	N33	117.4°	120.0°
C32	C29	C30	118.0°	120.0°
C32	N33	C36	121.9°	120.0°
C32	N33	H331	119.1°	119.9°
N33	C36	H363	109.5°	109.5°
N33	C36	H362	109.5°	109.5°
N33	C36	H361	109.5°	109.5°
C36	N33	H331	119.1°	120.0°
C27	C26	C14	116.9°	120.0°
C27	C26	C31	123.8°	120.0°
C26	C27	H271	121.0°	120.0°
C29	C30	C31	119.1°	119.9°
C29	C30	H301	120.4°	120.0°
C14	C26	C31	119.2°	120.0°
C26	C14	C15	114.1°	120.0°
C26	C14	C13	124.4°	120.0°
C26	C31	C30	117.8°	120.1°
C26	C31	H311	121.1°	119.9°
C31	C30	H301	120.4°	120.0°
C30	C31	H311	121.1°	120.0°
C14	C15	C16	120.7°	120.3°
C15	C14	C13	121.4°	120.0°
C14	C15	H151	119.6°	119.9°
C15	C16	C17	117.9°	120.3°
C16	C15	H151	119.6°	119.9°
C15	C16	H161	121.1°	119.8°
C14	C13	F18	121.5°	120.2°
C14	C13	C12	117.2°	119.6°
C16	C17	C12	120.0°	120.1°
C16	C17	F19	122.2°	120.0°
C17	C16	H161	121.1°	119.9°
F18	C13	C12	121.3°	120.2°
C13	C12	C17	122.7°	119.7°
C13	C12	C10	119.5°	120.1°
C12	C17	F19	117.8°	119.9°
C17	C12	C10	117.7°	120.2°
C12	C10	O11	122.5°	120.0°
C12	C10	N09	114.7°	120.0°
O11	C10	N09	122.8°	119.9°
C10	N09	C03	121.3°	120.0°
C10	N09	H091	119.4°	120.0°
N09	C03	C04	128.7°	127.3°
N09	C03	C02	122.5°	127.3°
C03	N09	H091	119.4°	119.9°
C04	C03	C02	108.8°	105.4°
C03	C04	N05	107.0°	107.1°
C03	C04	H041	126.5°	126.4°
C03	C02	C06	124.7°	126.5°
C03	C02	N01	107.9°	107.1°
C04	N05	N01	108.5°	110.2°
N05	C04	H041	126.5°	126.5°
C04	N05	H051	125.7°	124.9°
O08	C06	C02	121.0°	120.0°
O08	C06	N07	121.1°	120.0°
C22	C21	C20	110.8°	109.5°
C21	C22	C23	113.4°	109.5°
C22	C21	H211	109.1°	109.5°
C22	C21	H212	109.1°	109.5°
C21	C22	H222	108.5°	109.5°
C21	C22	H221	108.5°	109.5°
C21	C20	N07	104.8°	109.5°
C21	C20	C25	116.4°	109.4°
C21	C20	H201	109.3°	109.5°
C20	C21	H211	109.1°	109.4°
C20	C21	H212	109.2°	109.5°
C22	C23	N35	104.3°	109.5°
C22	C23	C24	115.8°	109.4°
C23	C22	H222	108.5°	109.5°
C23	C22	H221	108.5°	109.4°
C22	C23	H231	109.0°	109.5°
C06	C02	N01	127.4°	126.5°
C02	C06	N07	117.9°	120.0°
C02	N01	N05	107.7°	110.3°
C06	N07	C20	122.8°	120.0°
C06	N07	H071	118.6°	120.0°
N01	N05	H051	125.8°	124.9°
N07	C20	C25	106.4°	109.5°
N07	C20	H201	110.4°	109.5°
C20	N07	H071	118.6°	120.0°
C20	C25	C24	113.2°	109.4°
C25	C20	H201	109.4°	109.4°
C20	C25	H252	108.5°	109.5°
C20	C25	H251	108.5°	109.4°
N35	C23	C24	109.0°	109.5°
N35	C23	H231	109.7°	109.5°
C23	N35	H351	109.5°	111.0°
C23	N35	H353	109.5°	111.0°
C23	C24	C25	111.1°	109.5°
C23	C24	H241	109.1°	109.5°
C23	C24	H242	109.0°	109.5°
C24	C23	H231	108.9°	109.5°
C25	C24	H241	109.1°	109.5°
C25	C24	H242	109.1°	109.4°
C24	C25	H252	108.5°	109.5°
C24	C25	H251	108.5°	109.5°
H211	C21	H212	109.5°	109.5°
H222	C22	H221	109.5°	109.5°
H241	C24	H242	109.5°	109.4°
H252	C25	H251	109.5°	109.5°
H363	C36	H362	109.5°	109.5°
H363	C36	H361	109.5°	109.5°
H362	C36	H361	109.5°	109.4°
H351	N35	H353	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O34	C32	C29	C28	7.7°	0.0°
O34	C32	C29	N33	176.6°	180.0°
O34	C32	N33	C36	2.7°	0.0°
O34	C32	C29	C30	172.8°	179.8°
O34	C32	N33	H331	177.3°	180.0°
C27	C28	C29	H281	180.0°	180.0°
C27	C28	C29	C32	179.5°	179.9°
C28	C27	C26	H271	180.0°	180.0°
C27	C28	C29	C30	0.0°	0.2°
C28	C27	C26	C14	177.1°	180.0°
C28	C27	C26	C31	0.9°	0.2°
C28	C29	C32	C30	179.5°	179.8°
C28	C29	C32	N33	168.9°	180.0°
C29	C28	C27	C26	0.3°	0.0°
C28	C29	C30	C31	0.3°	0.3°
C29	C28	C27	H271	179.7°	180.0°
C28	C29	C30	H301	179.7°	180.0°
C29	C32	N33	C36	179.1°	180.0°
C32	C29	C30	C31	179.2°	179.9°
C32	C29	C28	H281	0.5°	0.0°
C32	C29	C30	H301	0.8°	0.2°
C29	C32	N33	H331	0.9°	0.0°
C32	N33	C36	H331	180.0°	180.0°
N33	C32	C29	C30	10.6°	0.2°
C32	N33	C36	H363	180.0°	60.0°
C32	N33	C36	H362	60.0°	60.0°
C32	N33	C36	H361	60.0°	180.0°
N33	C36	H363	H362	120.0°	120.0°
N33	C36	H363	H361	120.0°	120.0°
N33	C36	H362	H361	120.0°	120.0°
C27	C26	C14	C31	176.5°	179.7°
C27	C26	C31	C30	1.1°	0.2°
C27	C26	C14	C15	57.9°	130.3°
C27	C26	C14	C13	123.9°	49.7°
C26	C27	C28	H281	179.7°	180.0°
C27	C26	C31	H311	178.9°	179.8°
C29	C30	C31	C26	0.7°	0.0°
C29	C30	C31	H301	180.0°	179.7°
C30	C29	C28	H281	180.0°	179.8°
C29	C30	C31	H311	179.3°	180.0°
C14	C26	C31	C30	177.3°	180.0°
C26	C14	C15	C13	178.3°	179.9°
C26	C14	C15	C16	179.5°	180.0°
C26	C14	C13	F18	0.9°	0.0°
C26	C14	C13	C12	179.7°	179.7°
C26	C14	C15	H151	0.5°	0.1°
C14	C26	C27	H271	2.9°	0.0°
C14	C26	C31	H311	2.7°	0.0°
C26	C31	C30	H311	180.0°	180.0°
C31	C26	C14	C15	118.6°	50.0°
C31	C26	C14	C13	59.7°	130.0°
C31	C26	C27	H271	179.1°	179.8°
C26	C31	C30	H301	179.2°	179.7°
C14	C15	C16	H151	180.0°	180.0°
C14	C15	C16	C17	0.8°	0.3°
C15	C14	C13	F18	179.0°	180.0°
C15	C14	C13	C12	1.6°	0.3°
C14	C15	C16	H161	179.3°	180.0°
C16	C15	C14	C13	1.2°	0.0°
C15	C16	C17	H161	180.0°	179.7°
C15	C16	C17	C12	0.8°	0.2°
C15	C16	C17	F19	179.1°	179.7°
C14	C13	F18	C12	179.3°	179.7°
C14	C13	C12	C17	1.7°	0.3°
C14	C13	C12	C10	179.8°	179.7°
C13	C14	C15	H151	178.8°	180.0°
C16	C17	C12	C13	1.4°	0.0°
C16	C17	C12	F19	178.4°	180.0°
C16	C17	C12	C10	179.5°	180.0°
C17	C16	C15	H151	179.2°	179.7°
F18	C13	C12	C17	178.9°	180.0°
F18	C13	C12	C10	0.8°	0.0°
C13	C12	C17	C10	178.2°	180.0°
C13	C12	C17	F19	179.7°	180.0°
C13	C12	C10	O11	137.3°	89.7°
C13	C12	C10	N09	44.1°	90.0°
C17	C12	C10	O11	44.4°	90.3°
C17	C12	C10	N09	134.1°	90.0°
C12	C17	C16	H161	179.2°	179.9°
F19	C17	C12	C10	2.1°	0.0°
F19	C17	C16	H161	0.9°	0.0°
C12	C10	O11	N09	178.4°	179.7°
C12	C10	N09	C03	179.3°	180.0°
C12	C10	N09	H091	0.7°	0.0°
O11	C10	N09	C03	0.7°	0.3°
O11	C10	N09	H091	179.3°	179.7°
C10	N09	C03	H091	180.0°	180.0°
C10	N09	C03	C04	7.6°	0.1°
C10	N09	C03	C02	173.8°	180.0°
N09	C03	C04	C02	178.8°	180.0°
N09	C03	C04	N05	179.2°	179.9°
N09	C03	C02	C06	1.5°	0.0°
N09	C03	C02	N01	180.0°	179.7°
N09	C03	C04	H041	0.7°	0.0°
C03	C04	N05	H041	180.0°	179.9°
C04	C03	C02	C06	179.7°	180.0°
C04	C03	C02	N01	1.1°	0.3°
C03	C04	N05	N01	0.3°	0.2°
C03	C04	N05	H051	179.7°	180.0°
C04	C03	N09	H091	172.3°	180.0°
C02	C03	C04	N05	0.5°	0.0°
C03	C02	C06	O08	11.7°	0.3°
C03	C02	C06	N01	178.2°	179.6°
C03	C02	C06	N07	167.8°	179.7°
C03	C02	N01	N05	1.3°	0.5°
C02	C03	C04	H041	179.5°	180.0°
C02	C03	N09	H091	6.3°	0.0°
C04	N05	N01	C02	1.0°	0.5°
C04	N05	N01	H051	180.0°	179.8°
O08	C06	C02	N07	179.6°	179.9°
O08	C06	C02	N01	170.0°	179.9°
O08	C06	N07	C20	0.7°	0.1°
O08	C06	N07	H071	179.3°	179.9°
C22	C21	C20	H211	120.2°	120.0°
C22	C21	C20	H212	120.2°	120.0°
C21	C22	C23	H222	120.6°	120.0°
C21	C22	C23	H221	120.6°	120.0°
C22	C21	C20	N07	160.3°	60.0°
C22	C21	C20	C25	43.1°	60.0°
C21	C22	C23	N35	174.5°	180.0°
C21	C22	C23	C24	54.8°	60.0°
C22	C21	C20	H201	81.4°	180.0°
C22	C21	H211	H212	119.4°	120.0°
C21	C22	H222	H221	118.2°	120.0°
C21	C22	C23	H231	68.4°	60.0°
C20	C21	C22	C23	8.3°	60.1°
C21	C20	N07	C06	92.8°	85.1°
C21	C20	N07	C25	123.9°	119.9°
C21	C20	N07	H201	117.5°	120.1°
C21	C20	C25	H201	124.5°	120.0°
C21	C20	C25	C24	51.3°	60.0°
C20	C21	H211	H212	119.4°	120.0°
C20	C21	C22	H222	112.3°	60.0°
C20	C21	C22	H221	128.9°	180.0°
C21	C20	C25	H252	171.9°	60.0°
C21	C20	C25	H251	69.3°	180.0°
C21	C20	N07	H071	87.1°	95.0°
C22	C23	N35	C24	124.2°	119.9°
C22	C23	N35	H231	116.6°	120.1°
C22	C23	C24	H231	123.2°	120.0°
C22	C23	C24	C25	46.4°	60.1°
C23	C22	C21	H211	111.9°	180.0°
C23	C22	C21	H212	128.5°	60.0°
C23	C22	H222	H221	118.2°	120.0°
C22	C23	C24	H241	73.9°	60.0°
C22	C23	C24	H242	166.6°	180.0°
C22	C23	N35	H351	180.0°	180.0°
C22	C23	N35	H353	60.0°	55.9°
C06	C02	N01	N05	179.8°	179.9°
C02	C06	N07	C20	178.9°	180.0°
C02	C06	N07	H071	1.1°	0.1°
N01	C02	C06	N07	10.4°	0.1°
C02	N01	N05	H051	179.0°	179.8°
C06	N07	C20	H071	180.0°	179.9°
C06	N07	C20	C25	143.3°	155.0°
C06	N07	C20	H201	24.7°	35.0°
N01	N05	C04	H041	179.7°	179.7°
N07	C20	C25	H201	119.2°	120.1°
N07	C20	C25	C24	167.6°	59.9°
N07	C20	C21	H211	79.5°	60.0°
N07	C20	C21	H212	40.1°	180.0°
N07	C20	C25	H252	71.8°	180.0°
N07	C20	C25	H251	47.0°	60.0°
C20	C25	C24	C23	5.3°	60.1°
C20	C25	C24	H252	120.5°	120.1°
C20	C25	C24	H251	120.5°	119.9°
C25	C20	C21	H211	163.3°	180.0°
C25	C20	C21	H212	77.1°	60.0°
C20	C25	C24	H241	125.6°	60.0°
C20	C25	C24	H242	114.9°	179.9°
C20	C25	H252	H251	118.2°	120.0°
C25	C20	N07	H071	36.7°	24.9°
N35	C23	C24	H231	119.7°	120.0°
N35	C23	C24	C25	163.6°	180.0°
N35	C23	C22	H222	54.0°	60.0°
N35	C23	C22	H221	64.9°	60.0°
N35	C23	C24	H241	43.3°	60.0°
N35	C23	C24	H242	76.2°	60.0°
C23	N35	H351	H353	120.0°	124.0°
C23	C24	C25	H241	120.3°	120.1°
C23	C24	C25	H242	120.2°	120.0°
C24	C23	C22	H222	65.8°	60.0°
C24	C23	C22	H221	175.3°	180.0°
C23	C24	H241	H242	119.2°	120.0°
C23	C24	C25	H252	125.8°	60.0°
C23	C24	C25	H251	115.2°	180.0°
C24	C23	N35	H351	55.8°	60.1°
C24	C23	N35	H353	64.2°	64.0°
C24	C25	C20	H201	73.2°	180.0°
C25	C24	H241	H242	119.3°	120.0°
C25	C24	C23	H231	76.8°	59.9°
C24	C25	H252	H251	118.3°	120.0°
H151	C15	C16	H161	0.8°	0.1°
H201	C20	C21	H211	38.8°	60.0°
H201	C20	C21	H212	158.4°	59.9°
H201	C20	C25	H252	47.4°	60.0°
H201	C20	C25	H251	166.3°	60.1°
H201	C20	N07	H071	155.3°	144.9°
H211	C21	C22	H222	127.5°	60.0°
H211	C21	C22	H221	8.7°	60.0°
H212	C21	C22	H222	8.0°	180.0°
H212	C21	C22	H221	110.9°	60.0°
H222	C22	C23	H231	171.1°	180.0°
H221	C22	C23	H231	52.2°	60.0°
H241	C24	C23	H231	162.9°	180.0°
H241	C24	C25	H252	113.9°	180.0°
H241	C24	C25	H251	5.0°	59.9°
H242	C24	C23	H231	43.5°	60.0°
H242	C24	C25	H252	5.6°	60.0°
H242	C24	C25	H251	124.5°	60.0°
H281	C28	C27	H271	0.3°	0.0°
H041	C04	N05	H051	0.3°	0.1°
H231	C23	N35	H351	63.4°	59.9°
H231	C23	N35	H353	176.6°	176.0°
H301	C30	C31	H311	0.7°	0.3°
H363	C36	H362	H361	120.0°	120.0°
H363	C36	N33	H331	0.0°	120.0°
H362	C36	N33	H331	120.0°	120.0°
H361	C36	N33	H331	120.0°	0.0°

Release date:	2025-09-17
Definition date:	2024-09-19
Last modified:	2025-09-12
Release status:	REL
Processing site:	PDBC
Derived from:	9JJ5