7P0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C21	sing	1.48Å	1.49Å
C20	O22	doub	1.22Å	1.23Å
C20	N19	sing	1.35Å	1.38Å
C21	C23	sing	1.40Å	1.38Å	Aromatic
C21	C25	doub	1.39Å	1.38Å	Aromatic
C23	C24	doub	1.36Å	1.38Å	Aromatic
C24	C27	sing	1.39Å	1.39Å	Aromatic
C25	C26	sing	1.39Å	1.38Å	Aromatic
C26	C27	doub	1.41Å	1.37Å	Aromatic
C26	C31	sing	1.47Å	1.47Å
C27	N28	sing	1.38Å	1.41Å
N28	C29	sing	1.34Å	1.39Å
C29	C30	sing	1.40Å	1.47Å
C29	O32	doub	1.22Å	1.23Å
C30	C31	doub	1.37Å	1.34Å
N19	C17	sing	1.47Å	1.44Å
C17	C16	sing	1.51Å	1.51Å
C17	C18	sing	1.53Å	1.52Å
C16	O39	doub	1.21Å	1.22Å
C16	N15	sing	1.35Å	1.38Å
C18	C33	sing	1.51Å	1.50Å
C33	C34	sing	1.38Å	1.38Å	Aromatic
C33	C38	doub	1.38Å	1.38Å	Aromatic
C34	C35	doub	1.38Å	1.38Å	Aromatic
C38	C37	sing	1.38Å	1.38Å	Aromatic
C35	C36	sing	1.38Å	1.38Å	Aromatic
C37	C36	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.39Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C3	CL7	sing	1.74Å	1.75Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C5	C13	sing	1.51Å	1.50Å
C6	N8	sing	1.40Å	1.41Å
N8	C9	sing	1.35Å	1.37Å	Aromatic
N8	N12	sing	1.41Å	1.35Å	Aromatic
C9	N10	doub	1.31Å	1.32Å	Aromatic
N10	N11	sing	1.28Å	1.37Å	Aromatic
N11	N12	doub	1.29Å	1.33Å	Aromatic
C13	C14	sing	1.53Å	1.51Å
C14	N15	sing	1.47Å	1.45Å
C31	O40	sing	1.35Å	1.36Å
N19	H19	sing	0.97Å	1.00Å
C23	H23	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
N28	H28	sing	0.97Å	1.00Å
C30	H30	sing	1.08Å	1.08Å
C17	H17	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
N15	H15	sing	0.97Å	1.00Å
C34	H34	sing	1.08Å	1.08Å
C38	H38	sing	1.08Å	1.08Å
C35	H35	sing	1.08Å	1.08Å
C37	H37	sing	1.08Å	1.08Å
C36	H36	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
O40	H40	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C20	O22	120.5°	119.9°
C21	C20	N19	116.1°	120.0°
C20	C21	C23	120.7°	119.9°
C20	C21	C25	118.9°	120.0°
O22	C20	N19	123.3°	120.1°
C20	N19	C17	121.1°	120.0°
C20	N19	H19	119.5°	120.0°
C23	C21	C25	120.4°	120.1°
C21	C23	C24	119.1°	120.7°
C21	C23	H23	120.4°	119.7°
C21	C25	C26	120.3°	119.3°
C21	C25	H25	119.8°	120.3°
C23	C24	C27	120.2°	120.2°
C24	C23	H23	120.4°	119.7°
C23	C24	H24	119.9°	119.9°
C24	C27	C26	120.6°	119.7°
C24	C27	N28	120.8°	120.7°
C27	C24	H24	119.9°	119.9°
C25	C26	C27	119.3°	120.0°
C25	C26	C31	122.5°	121.1°
C26	C25	H25	119.8°	120.3°
C27	C26	C31	118.1°	118.9°
C26	C27	N28	118.5°	119.6°
C26	C31	C30	123.0°	118.3°
C26	C31	O40	115.9°	120.8°
C27	N28	C29	125.1°	121.2°
C27	N28	H28	117.5°	119.4°
N28	C29	C30	116.1°	121.9°
N28	C29	O32	124.0°	119.0°
C29	N28	H28	117.5°	119.4°
C30	C29	O32	119.9°	119.1°
C29	C30	C31	119.3°	120.1°
C29	C30	H30	120.4°	119.9°
C30	C31	O40	121.2°	120.8°
C31	C30	H30	120.4°	120.0°
N19	C17	C16	104.6°	109.4°
N19	C17	C18	110.2°	109.5°
C17	N19	H19	119.5°	120.0°
N19	C17	H17	112.2°	109.5°
C16	C17	C18	107.5°	109.5°
C17	C16	O39	123.0°	120.0°
C17	C16	N15	114.0°	119.9°
C16	C17	H17	111.1°	109.5°
C17	C18	C33	114.1°	109.4°
C18	C17	H17	111.0°	109.5°
C17	C18	H181	108.3°	109.5°
C17	C18	H182	108.3°	109.4°
O39	C16	N15	123.0°	120.0°
C16	N15	C14	119.4°	120.0°
C16	N15	H15	120.3°	120.1°
C18	C33	C34	120.4°	120.0°
C18	C33	C38	120.1°	120.1°
C33	C18	H181	108.3°	109.5°
C33	C18	H182	108.3°	109.5°
C34	C33	C38	119.5°	120.0°
C33	C34	C35	120.8°	120.0°
C33	C34	H34	119.6°	120.0°
C33	C38	C37	120.0°	120.0°
C33	C38	H38	120.0°	120.0°
C34	C35	C36	119.6°	120.0°
C35	C34	H34	119.6°	120.0°
C34	C35	H35	120.2°	120.0°
C38	C37	C36	120.3°	120.0°
C37	C38	H38	120.0°	120.0°
C38	C37	H37	119.8°	120.0°
C35	C36	C37	120.0°	120.1°
C36	C35	H35	120.2°	120.1°
C35	C36	H36	120.0°	120.0°
C36	C37	H37	119.9°	120.0°
C37	C36	H36	120.0°	120.0°
C2	C1	C6	120.4°	120.0°
C1	C2	C3	119.4°	120.0°
C2	C1	H1	119.8°	120.0°
C1	C2	H2	120.3°	120.0°
C1	C6	C5	120.6°	119.9°
C1	C6	N8	119.0°	120.1°
C6	C1	H1	119.8°	120.0°
C2	C3	C4	119.7°	120.1°
C2	C3	CL7	120.2°	119.9°
C3	C2	H2	120.3°	120.0°
C4	C3	CL7	120.0°	120.0°
C3	C4	C5	121.8°	120.1°
C3	C4	H4	119.1°	120.0°
C4	C5	C6	118.1°	120.0°
C4	C5	C13	119.0°	120.0°
C5	C4	H4	119.1°	120.0°
C6	C5	C13	122.9°	120.0°
C5	C6	N8	120.4°	120.0°
C5	C13	C14	112.9°	109.5°
C5	C13	H131	108.6°	109.5°
C5	C13	H132	108.6°	109.5°
C6	N8	C9	128.5°	127.4°
C6	N8	N12	122.8°	127.4°
C9	N8	N12	108.6°	105.2°
N8	C9	N10	109.3°	107.3°
N8	C9	H9	125.4°	126.4°
N8	N12	N11	105.5°	106.6°
C9	N10	N11	105.1°	110.7°
N10	C9	H9	125.4°	126.4°
N10	N11	N12	111.6°	110.2°
C13	C14	N15	111.0°	109.5°
C14	C13	H131	108.6°	109.5°
C14	C13	H132	108.6°	109.5°
C13	C14	H141	109.1°	109.5°
C13	C14	H142	109.1°	109.5°
C14	N15	H15	120.3°	120.0°
N15	C14	H141	109.1°	109.5°
N15	C14	H142	109.1°	109.5°
C31	O40	H40	109.5°	114.0°
H181	C18	H182	109.5°	109.5°
H131	C13	H132	109.5°	109.5°
H141	C14	H142	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C20	O22	N19	177.6°	179.7°
C20	C21	C23	C25	179.3°	179.7°
C20	C21	C23	C24	179.7°	180.0°
C20	C21	C25	C26	179.7°	180.0°
C21	C20	N19	C17	169.6°	180.0°
C21	C20	N19	H19	10.5°	0.0°
C20	C21	C23	H23	0.4°	0.0°
C20	C21	C25	H25	0.3°	0.0°
O22	C20	C21	C23	156.5°	180.0°
O22	C20	C21	C25	22.9°	0.3°
O22	C20	N19	C17	8.2°	0.3°
O22	C20	N19	H19	171.8°	179.8°
N19	C20	C21	C23	21.3°	0.3°
N19	C20	C21	C25	159.4°	179.4°
C20	N19	C17	H19	180.0°	180.0°
C20	N19	C17	C16	124.2°	155.0°
C20	N19	C17	C18	120.5°	85.0°
C20	N19	C17	H17	3.7°	35.0°
C21	C23	C24	H23	180.0°	180.0°
C21	C23	C24	C27	0.3°	0.0°
C23	C21	C25	C26	0.3°	0.3°
C23	C21	C25	H25	179.7°	179.7°
C21	C23	C24	H24	179.7°	180.0°
C25	C21	C23	C24	0.3°	0.3°
C21	C25	C26	H25	180.0°	180.0°
C21	C25	C26	C27	0.3°	0.0°
C21	C25	C26	C31	179.4°	180.0°
C25	C21	C23	H23	179.7°	179.7°
C23	C24	C27	H24	180.0°	180.0°
C23	C24	C27	C26	0.2°	0.3°
C23	C24	C27	N28	179.5°	180.0°
C24	C27	C26	C25	0.2°	0.3°
C24	C27	C26	N28	179.7°	179.8°
C24	C27	C26	C31	179.4°	179.7°
C24	C27	N28	C29	179.6°	180.0°
C27	C24	C23	H23	179.7°	180.0°
C24	C27	N28	H28	0.4°	0.0°
C25	C26	C27	C31	179.2°	180.0°
C25	C26	C27	N28	179.5°	180.0°
C25	C26	C31	C30	179.5°	179.3°
C25	C26	C31	O40	0.6°	0.1°
C26	C27	N28	C29	0.1°	0.3°
C27	C26	C31	C30	0.3°	0.7°
C27	C26	C31	O40	179.8°	180.0°
C27	C26	C25	H25	179.7°	180.0°
C26	C27	C24	H24	179.7°	179.7°
C26	C27	N28	H28	179.9°	179.8°
C31	C26	C27	N28	0.3°	0.1°
C26	C31	C30	C29	0.1°	1.0°
C26	C31	C30	O40	179.9°	179.2°
C31	C26	C25	H25	0.6°	0.1°
C26	C31	C30	H30	179.8°	179.6°
C26	C31	O40	H40	180.0°	180.0°
C27	N28	C29	H28	180.0°	179.9°
C27	N28	C29	C30	0.1°	0.0°
C27	N28	C29	O32	179.9°	179.9°
N28	C27	C24	H24	0.5°	0.0°
N28	C29	C30	O32	179.8°	179.9°
N28	C29	C30	C31	0.1°	0.7°
N28	C29	C30	H30	179.9°	180.0°
C29	C30	C31	H30	180.0°	179.4°
C29	C30	C31	O40	180.0°	179.8°
C30	C29	N28	H28	179.9°	179.9°
O32	C29	C30	C31	179.9°	179.4°
O32	C29	N28	H28	0.1°	0.0°
O32	C29	C30	H30	0.1°	0.0°
C30	C31	O40	H40	0.1°	0.8°
N19	C17	C16	C18	117.2°	120.0°
N19	C17	C16	H17	121.3°	120.0°
N19	C17	C18	H17	124.9°	120.0°
N19	C17	C16	O39	26.0°	0.0°
N19	C17	C16	N15	153.9°	180.0°
N19	C17	C18	C33	54.7°	65.0°
N19	C17	C18	H181	65.9°	54.9°
N19	C17	C18	H182	175.4°	175.0°
C16	C17	C18	H17	121.7°	120.0°
C17	C16	O39	N15	180.0°	180.0°
C16	C17	C18	C33	168.2°	175.0°
C17	C16	N15	C14	176.0°	180.0°
C16	C17	N19	H19	55.7°	25.0°
C16	C17	C18	H181	47.5°	65.0°
C16	C17	C18	H182	71.1°	55.0°
C17	C16	N15	H15	4.1°	0.1°
C18	C17	C16	O39	91.1°	120.0°
C18	C17	C16	N15	88.9°	60.0°
C17	C18	C33	H181	120.7°	120.0°
C17	C18	C33	H182	120.7°	119.9°
C17	C18	C33	C34	64.3°	90.0°
C17	C18	C33	C38	116.2°	90.3°
C18	C17	N19	H19	59.5°	95.0°
C17	C18	H181	H182	117.9°	120.0°
O39	C16	N15	C14	4.0°	0.0°
O39	C16	C17	H17	147.3°	120.0°
O39	C16	N15	H15	176.0°	180.0°
C16	N15	C14	C13	157.9°	180.0°
C16	N15	C14	H15	180.0°	179.9°
N15	C16	C17	H17	32.7°	60.0°
C16	N15	C14	H141	81.9°	60.0°
C16	N15	C14	H142	37.7°	60.0°
C18	C33	C34	C38	179.5°	179.7°
C18	C33	C34	C35	179.6°	180.0°
C18	C33	C38	C37	180.0°	180.0°
C33	C18	C17	H17	70.1°	55.0°
C33	C18	H181	H182	117.9°	120.0°
C18	C33	C34	H34	0.4°	0.1°
C18	C33	C38	H38	0.0°	0.1°
C33	C34	C35	H34	180.0°	180.0°
C34	C33	C38	C37	0.5°	0.3°
C33	C34	C35	C36	0.2°	0.0°
C34	C33	C18	H181	175.0°	29.9°
C34	C33	C18	H182	56.3°	150.0°
C34	C33	C38	H38	179.5°	179.6°
C33	C34	C35	H35	179.8°	179.9°
C38	C33	C34	C35	0.1°	0.3°
C33	C38	C37	H38	180.0°	179.9°
C33	C38	C37	C36	0.5°	0.0°
C38	C33	C18	H181	4.5°	149.8°
C38	C33	C18	H182	123.2°	29.7°
C38	C33	C34	H34	179.9°	179.8°
C33	C38	C37	H37	179.5°	179.9°
C34	C35	C36	H35	180.0°	180.0°
C34	C35	C36	C37	0.2°	0.2°
C34	C35	C36	H36	179.8°	180.0°
C38	C37	C36	C35	0.2°	0.2°
C38	C37	C36	H37	180.0°	179.9°
C38	C37	C36	H36	179.8°	180.0°
C35	C36	C37	H36	180.0°	179.8°
C36	C35	C34	H34	179.7°	180.0°
C35	C36	C37	H37	179.8°	179.7°
C36	C37	C38	H38	179.5°	179.9°
C37	C36	C35	H35	179.8°	179.8°
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	CL7	179.7°	179.9°
C2	C1	C6	C5	0.3°	0.0°
C2	C1	C6	N8	179.1°	179.9°
C6	C1	C2	C3	0.3°	0.1°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	N8	179.4°	180.0°
C1	C6	C5	C13	179.5°	180.0°
C1	C6	N8	C9	108.0°	0.0°
C1	C6	N8	N12	68.6°	179.7°
C6	C1	C2	H2	179.7°	180.0°
C2	C3	C4	CL7	179.5°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	H1	179.7°	179.7°
C2	C3	C4	H4	179.8°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C3	C4	C5	C13	179.3°	180.0°
C4	C3	C2	H2	179.9°	180.0°
CL7	C3	C4	C5	179.4°	180.0°
CL7	C3	C2	H2	0.3°	0.0°
CL7	C3	C4	H4	0.6°	0.0°
C4	C5	C6	C13	179.5°	179.9°
C4	C5	C6	N8	179.3°	180.0°
C4	C5	C13	C14	95.5°	95.0°
C4	C5	C13	H131	25.0°	25.1°
C4	C5	C13	H132	143.9°	145.0°
C5	C6	N8	C9	72.6°	180.0°
C5	C6	N8	N12	110.8°	0.4°
C6	C5	C13	C14	85.0°	85.0°
C5	C6	C1	H1	179.7°	179.7°
C6	C5	C4	H4	179.8°	180.0°
C6	C5	C13	H131	154.5°	155.0°
C6	C5	C13	H132	35.5°	35.0°
C13	C5	C6	N8	0.1°	0.1°
C5	C13	C14	H131	120.5°	120.0°
C5	C13	C14	H132	120.5°	120.0°
C5	C13	C14	N15	167.5°	180.0°
C13	C5	C4	H4	0.7°	0.1°
C5	C13	H131	H132	118.4°	120.0°
C5	C13	C14	H141	47.2°	60.0°
C5	C13	C14	H142	72.3°	60.0°
C6	N8	C9	N12	177.0°	179.7°
C6	N8	C9	N10	177.0°	180.0°
C6	N8	N12	N11	177.1°	179.8°
N8	C6	C1	H1	0.9°	0.3°
C6	N8	C9	H9	3.0°	0.0°
N8	C9	N10	H9	180.0°	180.0°
N8	C9	N10	N11	0.2°	0.0°
C9	N8	N12	N11	0.1°	0.4°
N12	N8	C9	N10	0.1°	0.3°
N8	N12	N11	N10	0.2°	0.4°
N12	N8	C9	H9	180.0°	179.8°
C9	N10	N11	N12	0.2°	0.3°
N11	N10	C9	H9	179.9°	180.0°
C13	C14	N15	H141	120.2°	120.0°
C13	C14	N15	H142	120.2°	120.0°
C13	C14	N15	H15	22.1°	0.1°
C14	C13	H131	H132	118.4°	120.0°
C13	C14	H141	H142	119.3°	120.0°
N15	C14	C13	H131	72.0°	60.0°
N15	C14	C13	H132	47.0°	60.0°
N15	C14	H141	H142	119.3°	120.0°
O40	C31	C30	H30	0.0°	0.4°
H19	N19	C17	H17	176.3°	145.0°
H23	C23	C24	H24	0.3°	0.0°
H17	C17	C18	H181	169.2°	175.0°
H17	C17	C18	H182	50.6°	65.0°
H15	N15	C14	H141	98.1°	120.0°
H15	N15	C14	H142	142.3°	120.1°
H34	C34	C35	H35	0.2°	0.0°
H38	C38	C37	H37	0.5°	0.0°
H35	C35	C36	H36	0.2°	0.0°
H37	C37	C36	H36	0.2°	0.2°
H1	C1	C2	H2	0.4°	0.3°
H131	C13	C14	H141	167.7°	180.0°
H131	C13	C14	H142	48.2°	60.0°
H132	C13	C14	H141	73.3°	60.0°
H132	C13	C14	H142	167.2°	180.0°

Release date:	2015-02-11
Definition date:	2014-02-26
Last modified:	2015-02-06
Release status:	REL
Processing site:	EBI
Sub-components:	7DM PHE BXR
Derived from:	4CRB