905

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.49Å
O1	HO1	sing	0.97Å	0.95Å
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	C24	sing	1.40Å	1.43Å	Aromatic
C2	C3	sing	1.39Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	N1	sing	1.39Å	1.45Å
C3	C22	doub	1.39Å	1.41Å	Aromatic
N1	C4	sing	1.46Å	1.47Å
N1	HN1	sing	0.97Å	1.00Å
C4	C5	sing	1.51Å	1.50Å
C4	C12	sing	1.51Å	1.56Å
C4	H4	sing	1.09Å	1.10Å
C5	O2	doub	1.21Å	1.24Å
C5	N2	sing	1.35Å	1.32Å
N2	S1	sing	1.66Å	1.67Å
N2	HN2	sing	0.97Å	1.00Å
S1	O3	doub	1.42Å	1.43Å
S1	O4	doub	1.42Å	1.43Å
S1	C6	sing	1.76Å	1.74Å
C6	C7	doub	1.38Å	1.42Å	Aromatic
C6	C11	sing	1.38Å	1.43Å	Aromatic
C7	C8	sing	1.38Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.38Å	1.43Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	sing	1.39Å	1.43Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	N3	sing	1.40Å	1.34Å
C10	C11	doub	1.39Å	1.42Å	Aromatic
N3	HN31	sing	0.97Å	1.00Å
N3	HN32	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	C21	sing	1.38Å	1.44Å	Aromatic
C13	F1	sing	1.35Å	1.34Å
C13	C14	sing	1.39Å	1.40Å	Aromatic
C14	O5	sing	1.36Å	1.48Å
C14	C17	doub	1.38Å	1.41Å	Aromatic
O5	C15	sing	1.43Å	1.56Å
C15	C16	sing	1.53Å	1.53Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
C17	C18	sing	1.39Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	O6	sing	1.36Å	1.48Å
C18	C21	doub	1.39Å	1.43Å	Aromatic
O6	C19	sing	1.43Å	1.54Å
C19	C20	sing	1.53Å	1.53Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C20	H203	sing	1.09Å	1.10Å
C21	H21	sing	1.08Å	1.08Å
C22	C23	sing	1.38Å	1.42Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C23	C24	doub	1.40Å	1.41Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	C25	sing	1.48Å	1.47Å
C25	N4	doub	1.30Å	1.33Å
C25	N5	sing	1.38Å	1.32Å
N4	HN4	sing	0.97Å	1.00Å
N5	HN51	sing	0.97Å	1.00Å
N5	HN52	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	HO1	109.5°	106.8°
O1	C1	C2	119.6°	120.1°
O1	C1	C24	120.6°	120.1°
C2	C1	C24	119.8°	119.8°
C1	C2	C3	120.0°	120.0°
C1	C2	H2	120.0°	119.9°
C1	C24	C23	119.8°	119.8°
C1	C24	C25	120.6°	120.1°
C3	C2	H2	120.0°	120.0°
C2	C3	N1	119.0°	119.9°
C2	C3	C22	120.4°	120.2°
N1	C3	C22	120.6°	119.9°
C3	N1	C4	119.6°	120.0°
C3	N1	HN1	106.2°	120.0°
C3	C22	C23	119.8°	120.2°
C3	C22	H22	120.1°	119.8°
C4	N1	HN1	106.2°	120.0°
N1	C4	C5	112.0°	109.4°
N1	C4	C12	107.1°	109.5°
N1	C4	H4	108.1°	109.5°
C5	C4	C12	105.2°	109.5°
C5	C4	H4	109.8°	109.5°
C4	C5	O2	121.9°	120.0°
C4	C5	N2	116.2°	120.0°
C12	C4	H4	114.6°	109.5°
C4	C12	C13	120.0°	119.9°
C4	C12	C21	120.3°	120.0°
O2	C5	N2	121.8°	120.1°
C5	N2	S1	123.6°	120.0°
C5	N2	HN2	118.2°	120.1°
S1	N2	HN2	118.2°	120.0°
N2	S1	O3	109.3°	105.7°
N2	S1	O4	109.8°	105.8°
N2	S1	C6	104.9°	107.4°
O3	S1	O4	111.8°	125.3°
O3	S1	C6	110.5°	105.8°
O4	S1	C6	110.3°	105.8°
S1	C6	C7	121.3°	120.0°
S1	C6	C11	118.1°	119.9°
C7	C6	C11	120.5°	120.1°
C6	C7	C8	119.1°	120.1°
C6	C7	H7	120.5°	119.9°
C6	C11	C10	120.3°	119.9°
C6	C11	H11	119.8°	120.1°
C8	C7	H7	120.4°	119.9°
C7	C8	C9	120.2°	120.1°
C7	C8	H8	119.9°	120.0°
C9	C8	H8	119.9°	119.9°
C8	C9	C10	120.2°	119.9°
C8	C9	H9	119.9°	120.1°
C10	C9	H9	119.9°	120.0°
C9	C10	N3	120.5°	120.1°
C9	C10	C11	119.6°	119.8°
N3	C10	C11	119.9°	120.1°
C10	N3	HN31	109.5°	120.0°
C10	N3	HN32	109.5°	120.0°
C10	C11	H11	119.8°	120.0°
HN31	N3	HN32	109.5°	120.0°
C13	C12	C21	119.8°	120.1°
C12	C13	F1	120.7°	120.0°
C12	C13	C14	120.2°	120.0°
C12	C21	C18	119.2°	120.1°
C12	C21	H21	120.4°	119.9°
F1	C13	C14	119.2°	120.0°
C13	C14	O5	119.2°	120.0°
C13	C14	C17	120.5°	119.9°
O5	C14	C17	120.2°	120.1°
C14	O5	C15	110.4°	106.8°
C14	C17	C18	120.5°	119.9°
C14	C17	H17	119.8°	120.0°
O5	C15	C16	108.8°	109.5°
O5	C15	H151	109.8°	109.5°
O5	C15	H152	109.7°	109.5°
C16	C15	H151	109.8°	109.5°
C16	C15	H152	109.7°	109.5°
C15	C16	H161	109.5°	109.5°
C15	C16	H162	109.5°	109.5°
C15	C16	H163	109.5°	109.5°
H151	C15	H152	109.0°	109.4°
H161	C16	H162	109.5°	109.4°
H161	C16	H163	109.5°	109.5°
H162	C16	H163	109.4°	109.5°
C18	C17	H17	119.7°	120.0°
C17	C18	O6	117.4°	120.0°
C17	C18	C21	119.9°	120.0°
O6	C18	C21	122.7°	120.0°
C18	O6	C19	113.1°	106.8°
C18	C21	H21	120.4°	120.0°
O6	C19	C20	107.1°	109.4°
O6	C19	H191	110.8°	109.5°
O6	C19	H192	110.3°	109.5°
C20	C19	H191	110.8°	109.5°
C20	C19	H192	110.2°	109.5°
C19	C20	H201	109.5°	109.4°
C19	C20	H202	109.5°	109.5°
C19	C20	H203	109.5°	109.5°
H191	C19	H192	107.7°	109.4°
H201	C20	H202	109.5°	109.4°
H201	C20	H203	109.4°	109.5°
H202	C20	H203	109.5°	109.5°
C23	C22	H22	120.1°	119.9°
C22	C23	C24	120.2°	120.0°
C22	C23	H23	119.9°	119.9°
C24	C23	H23	119.9°	120.0°
C23	C24	C25	119.6°	120.1°
C24	C25	N4	120.1°	120.0°
C24	C25	N5	119.9°	120.0°
N4	C25	N5	120.0°	119.9°
C25	N4	HN4	108.8°	120.0°
C25	N5	HN51	125.6°	120.0°
C25	N5	HN52	108.8°	120.0°
HN51	N5	HN52	125.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C24	179.7°	179.8°
O1	C1	C2	C3	180.0°	179.7°
O1	C1	C2	H2	0.0°	0.2°
O1	C1	C24	C23	179.9°	180.0°
O1	C1	C24	C25	0.1°	0.1°
HO1	O1	C1	C2	30.0°	89.8°
HO1	O1	C1	C24	150.3°	90.0°
C1	C2	C3	H2	180.0°	179.5°
C1	C2	C3	N1	179.6°	179.8°
C1	C2	C3	C22	0.0°	0.6°
C2	C1	C24	C23	0.4°	0.2°
C2	C1	C24	C25	179.8°	179.7°
C24	C1	C2	C3	0.3°	0.5°
C24	C1	C2	H2	179.7°	180.0°
C1	C24	C23	C22	0.2°	0.0°
C1	C24	C23	C25	179.8°	179.9°
C1	C24	C23	H23	179.8°	180.0°
C1	C24	C25	N4	179.9°	0.1°
C1	C24	C25	N5	0.1°	180.0°
C2	C3	N1	C22	179.6°	179.7°
C2	C3	N1	C4	0.2°	179.7°
C2	C3	N1	HN1	119.7°	0.3°
C2	C3	C22	C23	0.2°	0.3°
C2	C3	C22	H22	179.8°	179.8°
H2	C2	C3	N1	0.4°	0.3°
H2	C2	C3	C22	180.0°	179.9°
C3	N1	C4	HN1	120.0°	180.0°
C3	N1	C4	C5	161.7°	150.0°
C3	N1	C4	C12	83.4°	90.0°
C3	N1	C4	H4	40.6°	30.0°
N1	C3	C22	C23	179.4°	180.0°
N1	C3	C22	H22	0.6°	0.1°
C22	C3	N1	C4	179.4°	0.0°
C22	C3	N1	HN1	60.6°	180.0°
C3	C22	C23	H22	180.0°	179.9°
C3	C22	C23	C24	0.1°	0.0°
C3	C22	C23	H23	179.9°	179.9°
N1	C4	C5	C12	116.0°	120.0°
N1	C4	C5	H4	120.2°	120.0°
N1	C4	C12	H4	119.9°	120.0°
N1	C4	C5	O2	2.0°	0.0°
N1	C4	C5	N2	178.2°	180.0°
N1	C4	C12	C13	124.3°	149.9°
N1	C4	C12	C21	55.4°	29.7°
HN1	N1	C4	C5	41.7°	30.0°
HN1	N1	C4	C12	156.6°	90.0°
HN1	N1	C4	H4	79.4°	150.0°
C5	C4	C12	H4	120.8°	120.0°
C4	C5	O2	N2	179.8°	180.0°
C4	C5	N2	S1	179.5°	180.0°
C4	C5	N2	HN2	0.4°	0.0°
C5	C4	C12	C13	116.3°	90.1°
C5	C4	C12	C21	64.0°	90.3°
C12	C4	C5	O2	114.0°	120.0°
C12	C4	C5	N2	65.8°	60.0°
C4	C12	C13	C21	179.7°	179.6°
C4	C12	C13	F1	0.3°	0.2°
C4	C12	C13	C14	179.8°	180.0°
C4	C12	C21	C18	179.9°	179.8°
C4	C12	C21	H21	0.1°	0.3°
H4	C4	C5	O2	122.2°	120.0°
H4	C4	C5	N2	58.1°	60.0°
H4	C4	C12	C13	4.5°	29.9°
H4	C4	C12	C21	175.2°	149.7°
O2	C5	N2	S1	0.3°	0.0°
O2	C5	N2	HN2	179.8°	180.0°
C5	N2	S1	HN2	180.0°	180.0°
C5	N2	S1	O3	45.8°	172.6°
C5	N2	S1	O4	168.8°	52.6°
C5	N2	S1	C6	72.7°	60.0°
N2	S1	O3	O4	121.9°	123.1°
N2	S1	O3	C6	114.9°	113.7°
N2	S1	O4	C6	115.1°	113.8°
N2	S1	C6	C7	145.5°	90.0°
N2	S1	C6	C11	34.4°	90.3°
HN2	N2	S1	O3	134.2°	7.4°
HN2	N2	S1	O4	11.2°	127.4°
HN2	N2	S1	C6	107.3°	120.0°
O3	S1	O4	C6	123.3°	123.2°
O3	S1	C6	C7	27.8°	22.6°
O3	S1	C6	C11	152.2°	157.1°
O4	S1	C6	C7	96.3°	157.4°
O4	S1	C6	C11	83.7°	22.3°
S1	C6	C7	C11	179.9°	179.7°
S1	C6	C7	C8	179.9°	180.0°
S1	C6	C7	H7	0.1°	0.0°
S1	C6	C11	C10	180.0°	179.7°
S1	C6	C11	H11	0.0°	0.2°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C6	C7	C8	H8	179.9°	180.0°
C7	C6	C11	C10	0.1°	0.6°
C7	C6	C11	H11	180.0°	179.9°
C11	C6	C7	C8	0.1°	0.3°
C11	C6	C7	H7	179.9°	179.7°
C6	C11	C10	C9	0.1°	0.5°
C6	C11	C10	N3	180.0°	179.7°
C6	C11	C10	H11	180.0°	179.5°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.1°
C7	C8	C9	H9	179.9°	180.0°
H7	C7	C8	C9	179.9°	179.9°
H7	C7	C8	H8	0.1°	0.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	N3	179.9°	180.0°
C8	C9	C10	C11	0.1°	0.3°
H8	C8	C9	C10	179.9°	180.0°
H8	C8	C9	H9	0.1°	0.1°
C9	C10	N3	C11	179.9°	179.7°
C9	C10	N3	HN31	107.4°	0.1°
C9	C10	N3	HN32	12.6°	180.0°
C9	C10	C11	H11	179.9°	180.0°
H9	C9	C10	N3	0.1°	0.1°
H9	C9	C10	C11	179.9°	179.8°
C10	N3	HN31	HN32	120.0°	180.0°
N3	C10	C11	H11	0.0°	0.2°
C11	C10	N3	HN31	72.6°	179.8°
C11	C10	N3	HN32	167.3°	0.3°
C12	C13	F1	C14	180.0°	179.9°
C12	C13	C14	O5	179.5°	179.9°
C12	C13	C14	C17	0.1°	0.0°
C13	C12	C21	C18	0.2°	0.5°
C13	C12	C21	H21	179.8°	179.9°
C21	C12	C13	F1	180.0°	179.8°
C21	C12	C13	C14	0.1°	0.3°
C12	C21	C18	C17	0.3°	0.5°
C12	C21	C18	O6	179.7°	179.7°
C12	C21	C18	H21	180.0°	179.5°
F1	C13	C14	O5	0.6°	0.1°
F1	C13	C14	C17	180.0°	179.9°
C13	C14	O5	C17	179.4°	180.0°
C13	C14	O5	C15	175.1°	180.0°
C13	C14	C17	C18	0.1°	0.0°
C13	C14	C17	H17	179.9°	180.0°
C14	O5	C15	C16	176.8°	180.0°
C14	O5	C15	H151	56.6°	59.9°
C14	O5	C15	H152	63.2°	60.0°
O5	C14	C17	C18	179.5°	180.0°
O5	C14	C17	H17	0.5°	0.0°
C17	C14	O5	C15	4.3°	0.0°
C14	C17	C18	H17	180.0°	180.0°
C14	C17	C18	O6	179.7°	180.0°
C14	C17	C18	C21	0.2°	0.2°
O5	C15	C16	H151	120.2°	120.0°
O5	C15	C16	H152	120.0°	120.0°
O5	C15	H151	H152	120.2°	119.9°
O5	C15	C16	H161	27.0°	180.0°
O5	C15	C16	H162	93.0°	60.0°
O5	C15	C16	H163	147.0°	60.0°
C16	C15	H151	H152	120.2°	120.0°
C15	C16	H161	H162	120.0°	120.0°
C15	C16	H161	H163	120.0°	120.0°
C15	C16	H162	H163	120.0°	120.0°
H151	C15	C16	H161	147.2°	59.9°
H151	C15	C16	H162	27.3°	60.0°
H151	C15	C16	H163	92.7°	179.9°
H152	C15	C16	H161	93.0°	60.0°
H152	C15	C16	H162	147.0°	180.0°
H152	C15	C16	H163	27.0°	60.0°
H161	C16	H162	H163	120.0°	120.0°
C17	C18	O6	C21	179.4°	179.8°
C17	C18	O6	C19	175.8°	0.0°
C17	C18	C21	H21	179.7°	180.0°
H17	C17	C18	O6	0.3°	0.0°
H17	C17	C18	C21	179.8°	179.8°
C18	O6	C19	C20	169.1°	180.0°
C18	O6	C19	H191	48.2°	60.0°
C18	O6	C19	H192	70.9°	60.0°
O6	C18	C21	H21	0.3°	0.2°
C21	C18	O6	C19	3.6°	179.8°
O6	C19	C20	H191	120.9°	120.0°
O6	C19	C20	H192	120.0°	120.0°
O6	C19	H191	H192	120.7°	120.0°
O6	C19	C20	H201	179.3°	180.0°
O6	C19	C20	H202	60.7°	60.1°
O6	C19	C20	H203	59.3°	60.0°
C20	C19	H191	H192	120.6°	120.0°
C19	C20	H201	H202	120.0°	119.9°
C19	C20	H201	H203	120.0°	120.1°
C19	C20	H202	H203	120.1°	120.1°
H191	C19	C20	H201	58.4°	60.0°
H191	C19	C20	H202	178.4°	179.9°
H191	C19	C20	H203	61.6°	60.0°
H192	C19	C20	H201	60.7°	59.9°
H192	C19	C20	H202	59.3°	59.9°
H192	C19	C20	H203	179.3°	180.0°
H201	C20	H202	H203	119.9°	120.0°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	C25	180.0°	179.9°
H22	C22	C23	C24	179.9°	179.9°
H22	C22	C23	H23	0.1°	0.0°
C23	C24	C25	N4	0.3°	180.0°
C23	C24	C25	N5	179.7°	0.1°
H23	C23	C24	C25	0.0°	0.1°
C24	C25	N4	N5	180.0°	179.9°
C24	C25	N4	HN4	180.0°	180.0°
C24	C25	N5	HN51	180.0°	180.0°
C24	C25	N5	HN52	0.0°	0.1°
N4	C25	N5	HN51	0.0°	0.1°
N4	C25	N5	HN52	180.0°	180.0°
N5	C25	N4	HN4	0.0°	0.1°
C25	N5	HN51	HN52	180.0°	180.0°

Definition date:	2005-01-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1YGC