X65

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	N8	sing	1.48Å	1.33Å
C3	C2	doub	1.39Å	1.44Å	Aromatic
C4	C3	sing	1.38Å	1.43Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C4	doub	1.40Å	1.44Å	Aromatic
C5	C6	sing	1.40Å	1.47Å	Aromatic
C6	C1	doub	1.39Å	1.46Å	Aromatic
N7	C6	sing	1.39Å	1.34Å
N7	C14	sing	1.46Å	1.45Å
N7	HN7	sing	0.97Å	1.00Å
N8	O10	sing	1.22Å	1.22Å
O9	N8	doub	1.22Å	1.34Å
C11	C5	sing	1.47Å	1.38Å
N12	C11	sing	1.35Å	1.36Å
N12	H112	sing	0.97Å	1.00Å
N12	H212	sing	0.97Å	1.00Å
O13	C11	doub	1.22Å	1.34Å
C14	C18	sing	1.51Å	1.51Å
C14	H114	sing	1.09Å	1.10Å
C14	H214	sing	1.09Å	1.10Å
C15	C16	sing	1.38Å	1.42Å	Aromatic
C15	S21	sing	1.76Å	1.74Å
C16	H16	sing	1.08Å	1.08Å
C17	C16	doub	1.38Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C17	sing	1.38Å	1.42Å	Aromatic
C19	C18	doub	1.38Å	1.44Å	Aromatic
C19	C20	sing	1.38Å	1.42Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	C15	doub	1.38Å	1.43Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
S21	N24	sing	1.66Å	1.50Å
S21	O23	doub	1.42Å	1.49Å
O22	S21	doub	1.42Å	1.63Å
N24	H124	sing	0.97Å	1.00Å
N24	H224	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H1	119.2°	120.0°
C1	C2	H2	119.5°	119.7°
C1	C2	C3	121.1°	120.4°
C2	C1	C6	121.6°	120.0°
H1	C1	C6	119.2°	120.0°
H2	C2	C3	119.5°	119.8°
N8	C3	C2	121.9°	119.8°
N8	C3	C4	120.1°	119.9°
C3	N8	O10	121.5°	120.0°
C3	N8	O9	121.3°	119.9°
C2	C3	C4	118.1°	120.4°
C3	C4	H4	118.5°	120.0°
C3	C4	C5	123.0°	119.9°
H4	C4	C5	118.5°	120.1°
C4	C5	C6	118.5°	119.6°
C4	C5	C11	118.1°	120.2°
C5	C6	C1	117.7°	119.7°
C5	C6	N7	119.4°	120.2°
C6	C5	C11	123.2°	120.2°
C1	C6	N7	122.7°	120.2°
C6	N7	C14	127.4°	120.0°
C6	N7	HN7	103.9°	120.0°
C14	N7	HN7	103.9°	120.0°
N7	C14	C18	113.9°	109.5°
N7	C14	H114	108.0°	109.5°
N7	C14	H214	108.1°	109.5°
O10	N8	O9	117.2°	120.1°
C5	C11	N12	122.8°	120.0°
C5	C11	O13	120.4°	120.0°
C11	N12	H112	120.0°	120.0°
C11	N12	H212	120.0°	120.0°
N12	C11	O13	116.9°	120.0°
H112	N12	H212	120.0°	120.0°
C18	C14	H114	108.0°	109.4°
C18	C14	H214	108.0°	109.5°
C14	C18	C17	118.6°	120.0°
C14	C18	C19	121.6°	120.0°
H114	C14	H214	110.9°	109.5°
C16	C15	S21	119.2°	120.0°
C15	C16	H16	120.0°	120.0°
C15	C16	C17	120.1°	120.0°
C16	C15	C20	120.5°	120.0°
S21	C15	C20	120.2°	120.0°
C15	S21	N24	113.9°	107.2°
C15	S21	O23	112.2°	106.4°
C15	S21	O22	112.3°	106.4°
H16	C16	C17	119.9°	120.0°
C16	C17	H17	119.8°	120.0°
C16	C17	C18	120.3°	120.0°
H17	C17	C18	119.9°	119.9°
C17	C18	C19	119.8°	120.0°
C18	C19	C20	119.7°	120.0°
C18	C19	H19	120.2°	120.0°
C20	C19	H19	120.1°	120.0°
C19	C20	C15	119.5°	120.0°
C19	C20	H20	120.2°	120.0°
C15	C20	H20	120.2°	120.0°
N24	S21	O23	106.1°	106.4°
N24	S21	O22	103.5°	106.4°
S21	N24	H124	109.5°	120.0°
S21	N24	H224	109.5°	120.0°
O23	S21	O22	108.3°	123.1°
H124	N24	H224	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H1	C6	180.0°	179.7°
C1	C2	H2	C3	180.0°	180.0°
C1	C2	C3	N8	179.8°	180.0°
C1	C2	C3	C4	0.0°	0.0°
C2	C1	C6	C5	1.2°	0.6°
C2	C1	C6	N7	175.7°	180.0°
H1	C1	C2	H2	0.5°	0.0°
H1	C1	C2	C3	179.5°	180.0°
H1	C1	C6	C5	178.8°	179.7°
H1	C1	C6	N7	4.3°	0.2°
H2	C2	C3	N8	0.2°	0.0°
H2	C2	C3	C4	179.9°	180.0°
H2	C2	C1	C6	179.5°	179.7°
N8	C3	C2	C4	179.9°	180.0°
N8	C3	C4	H4	0.0°	0.0°
N8	C3	C4	C5	180.0°	180.0°
C3	N8	O10	O9	179.9°	180.0°
C2	C3	C4	H4	179.8°	179.9°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C1	C6	0.5°	0.3°
C2	C3	N8	O10	0.1°	0.0°
C2	C3	N8	O9	179.8°	180.0°
C3	C4	H4	C5	180.0°	179.9°
C3	C4	C5	C6	0.9°	0.3°
C4	C3	N8	O10	180.0°	180.0°
C4	C3	N8	O9	0.1°	0.0°
C3	C4	C5	C11	174.9°	180.0°
H4	C4	C5	C6	179.1°	179.8°
H4	C4	C5	C11	5.1°	0.1°
C4	C5	C6	C11	175.6°	179.7°
C4	C5	C6	C1	1.3°	0.6°
C4	C5	C6	N7	176.0°	179.9°
C4	C5	C11	N12	26.9°	6.0°
C4	C5	C11	O13	153.9°	174.0°
C5	C6	C1	N7	174.5°	179.5°
C5	C6	N7	C14	172.8°	174.4°
C5	C6	N7	HN7	67.2°	5.5°
C6	C5	C11	N12	148.7°	174.3°
C6	C5	C11	O13	30.5°	5.7°
C1	C6	N7	C14	1.6°	5.1°
C1	C6	N7	HN7	118.4°	175.0°
C1	C6	C5	C11	174.3°	179.7°
C6	N7	C14	HN7	120.0°	179.9°
N7	C6	C5	C11	0.5°	0.2°
C6	N7	C14	C18	81.3°	180.0°
C6	N7	C14	H114	158.7°	60.1°
C6	N7	C14	H214	38.7°	60.0°
N7	C14	C18	H114	120.0°	120.0°
N7	C14	C18	H214	120.0°	120.1°
N7	C14	H114	H214	118.2°	120.1°
N7	C14	C18	C17	138.6°	90.0°
N7	C14	C18	C19	41.4°	90.0°
HN7	N7	C14	C18	38.7°	0.1°
HN7	N7	C14	H114	81.3°	120.0°
HN7	N7	C14	H214	158.7°	120.0°
C5	C11	N12	O13	179.2°	179.9°
C5	C11	N12	H112	179.2°	0.1°
C5	C11	N12	H212	0.8°	180.0°
C11	N12	H112	H212	180.0°	179.9°
H112	N12	C11	O13	0.0°	180.0°
H212	N12	C11	O13	180.0°	0.1°
C18	C14	H114	H214	118.2°	120.0°
C14	C18	C17	C16	180.0°	180.0°
C14	C18	C17	H17	0.0°	0.0°
C14	C18	C17	C19	179.9°	180.0°
C14	C18	C19	C20	179.9°	179.7°
C14	C18	C19	H19	0.1°	0.0°
H114	C14	C18	C17	101.4°	30.0°
H114	C14	C18	C19	78.6°	150.0°
H214	C14	C18	C17	18.6°	150.0°
H214	C14	C18	C19	161.4°	30.0°
C16	C15	S21	C20	180.0°	179.7°
C15	C16	H16	C17	180.0°	179.9°
C15	C16	C17	H17	179.9°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C16	C15	C20	C19	0.2°	0.6°
C16	C15	C20	H20	179.8°	180.0°
C16	C15	S21	N24	119.8°	90.0°
C16	C15	S21	O23	0.7°	23.5°
C16	C15	S21	O22	123.0°	156.4°
S21	C15	C16	H16	0.2°	0.0°
S21	C15	C16	C17	179.9°	180.0°
S21	C15	C20	C19	179.8°	179.7°
S21	C15	C20	H20	0.2°	0.3°
C15	S21	N24	O23	123.9°	113.6°
C15	S21	N24	O22	122.2°	113.6°
C15	S21	O23	O22	124.5°	123.0°
C15	S21	N24	H124	180.0°	0.1°
C15	S21	N24	H224	60.0°	180.0°
H16	C16	C17	H17	0.1°	0.0°
H16	C16	C17	C18	179.9°	179.9°
H16	C16	C15	C20	179.8°	179.6°
C16	C17	H17	C18	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C17	C16	C15	C20	0.1°	0.3°
H17	C17	C18	C19	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.3°
C17	C18	C19	H19	179.8°	180.0°
C18	C19	C20	H19	180.0°	179.7°
C18	C19	C20	C15	0.2°	0.6°
C18	C19	C20	H20	179.8°	180.0°
C19	C20	C15	H20	180.0°	179.4°
H19	C19	C20	C15	179.8°	179.7°
H19	C19	C20	H20	0.2°	0.3°
C20	C15	S21	N24	60.2°	90.3°
C20	C15	S21	O23	179.4°	156.1°
C20	C15	S21	O22	57.1°	23.3°
N24	S21	O23	O22	110.6°	122.9°
S21	N24	H124	H224	120.0°	179.9°
O23	S21	N24	H124	56.1°	113.6°
O23	S21	N24	H224	63.9°	66.4°
O22	S21	N24	H124	57.8°	113.5°
O22	S21	N24	H224	177.8°	66.4°

Definition date:	2011-03-03
Last modified:	2012-08-03
Release status:	REL
Processing site:	RCSB
Derived from:	3QXO