D13

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	doub	1.31Å	1.36Å	Aromatic
C1	N5	sing	1.36Å	1.33Å	Aromatic
C1	C18	sing	1.48Å	1.54Å	Aromatic
N2	C3	sing	1.34Å	1.36Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C3	C6	sing	1.48Å	1.55Å	Aromatic
C4	N5	sing	1.37Å	1.32Å	Aromatic
C4	C12	sing	1.48Å	1.58Å	Aromatic
N5	HN5	sing	0.97Å	1.02Å
C6	C7	doub	1.40Å	1.34Å	Aromatic
C6	C11	sing	1.40Å	1.36Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	N9	doub	1.32Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
N9	C10	sing	1.32Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	H11	sing	1.08Å	1.10Å
C12	C13	doub	1.40Å	1.31Å	Aromatic
C12	C17	sing	1.40Å	1.34Å	Aromatic
C13	C14	sing	1.38Å	1.33Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	I14	sing	2.09Å	2.06Å
C14	C15	doub	1.38Å	1.34Å	Aromatic
C15	C16	sing	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	H17	sing	1.08Å	1.10Å
C18	C19	doub	1.40Å	1.34Å	Aromatic
C18	C23	sing	1.39Å	1.33Å	Aromatic
C19	C20	sing	1.38Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C21	doub	1.38Å	1.35Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	sing	1.38Å	1.38Å	Aromatic
C21	S24	sing	1.76Å	1.77Å
C22	C23	doub	1.38Å	1.42Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	H23	sing	1.08Å	1.10Å
S24	O24	doub	1.42Å	1.49Å
S24	C25	sing	1.81Å	1.74Å
C25	H251	sing	1.09Å	1.12Å
C25	H252	sing	1.09Å	1.12Å
C25	H253	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	N5	117.2°	109.1°
N2	C1	C18	123.2°	125.4°
C1	N2	C3	99.1°	109.5°
N5	C1	C18	119.5°	125.5°
C1	N5	C4	103.2°	107.2°
C1	N5	HN5	128.7°	126.4°
C1	C18	C19	120.4°	120.1°
C1	C18	C23	118.8°	120.2°
N2	C3	C4	111.2°	107.7°
N2	C3	C6	118.8°	126.1°
C4	C3	C6	128.3°	126.1°
C3	C4	N5	109.2°	106.4°
C3	C4	C12	130.5°	126.8°
C3	C6	C7	115.4°	120.9°
C3	C6	C11	123.1°	121.0°
N5	C4	C12	118.2°	126.8°
C4	N5	HN5	128.1°	126.4°
C4	C12	C13	115.5°	120.1°
C4	C12	C17	125.1°	120.1°
C7	C6	C11	121.3°	118.1°
C6	C7	C8	120.4°	119.0°
C6	C7	H7	118.5°	120.5°
C6	C11	C10	120.8°	119.0°
C6	C11	H11	118.8°	120.5°
C8	C7	H7	121.2°	120.5°
C7	C8	N9	119.0°	120.9°
C7	C8	H8	119.9°	119.6°
N9	C8	H8	121.1°	119.6°
C8	N9	C10	120.2°	122.0°
N9	C10	C11	118.3°	120.9°
N9	C10	H10	121.0°	119.5°
C11	C10	H10	120.7°	119.6°
C10	C11	H11	120.4°	120.5°
C13	C12	C17	119.2°	119.7°
C12	C13	C14	123.3°	119.8°
C12	C13	H13	117.8°	120.1°
C12	C17	C16	119.6°	119.8°
C12	C17	H17	117.9°	120.1°
C14	C13	H13	118.9°	120.1°
C13	C14	I14	115.4°	119.9°
C13	C14	C15	121.6°	120.1°
I14	C14	C15	122.9°	119.9°
C14	C15	C16	117.1°	120.3°
C14	C15	H15	119.4°	119.8°
C16	C15	H15	123.5°	119.9°
C15	C16	C17	119.3°	120.2°
C15	C16	H16	120.3°	119.9°
C17	C16	H16	120.4°	119.9°
C16	C17	H17	122.5°	120.0°
C19	C18	C23	120.7°	119.7°
C18	C19	C20	121.5°	119.9°
C18	C19	H19	116.9°	120.1°
C18	C23	C22	119.8°	119.9°
C18	C23	H23	116.8°	120.0°
C20	C19	H19	121.6°	120.1°
C19	C20	C21	118.9°	120.1°
C19	C20	H20	122.3°	119.9°
C21	C20	H20	118.9°	119.9°
C20	C21	C22	119.6°	120.3°
C20	C21	S24	121.2°	119.9°
C22	C21	S24	119.2°	119.9°
C21	C22	C23	119.5°	120.2°
C21	C22	H22	119.1°	119.9°
C21	S24	O24	110.2°	100.0°
C21	S24	C25	112.9°	100.0°
C23	C22	H22	121.4°	119.9°
C22	C23	H23	123.4°	120.1°
O24	S24	C25	117.1°	109.4°
S24	C25	H251	112.9°	109.5°
S24	C25	H252	110.9°	109.4°
S24	C25	H253	110.9°	109.5°
H251	C25	H252	110.9°	109.5°
H251	C25	H253	111.0°	109.5°
H252	C25	H253	99.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	N5	C18	175.5°	179.7°
C1	N2	C3	C4	0.2°	0.4°
C1	N2	C3	C6	166.0°	179.8°
N2	C1	N5	C4	2.2°	0.3°
N2	C1	N5	HN5	177.7°	179.8°
N2	C1	C18	C19	144.4°	40.0°
N2	C1	C18	C23	39.5°	140.0°
N5	C1	N2	C3	1.5°	0.4°
C1	N5	C4	C3	1.9°	0.0°
C1	N5	C4	HN5	180.0°	180.0°
C1	N5	C4	C12	163.3°	179.9°
N5	C1	C18	C19	40.5°	140.3°
N5	C1	C18	C23	135.7°	39.7°
C18	C1	N2	C3	173.8°	179.9°
C18	C1	N5	C4	173.2°	180.0°
C18	C1	N5	HN5	6.8°	0.0°
C1	C18	C19	C23	176.1°	180.0°
C1	C18	C19	C20	175.9°	180.0°
C1	C18	C19	H19	4.1°	0.0°
C1	C18	C23	C22	176.2°	179.7°
C1	C18	C23	H23	3.8°	0.0°
N2	C3	C4	C6	164.5°	179.8°
N2	C3	C4	N5	1.1°	0.2°
N2	C3	C4	C12	161.6°	179.7°
N2	C3	C6	C7	12.3°	137.3°
N2	C3	C6	C11	163.4°	42.4°
C3	C4	N5	C12	165.2°	179.9°
C3	C4	N5	HN5	178.1°	180.0°
C4	C3	C6	C7	151.3°	42.5°
C4	C3	C6	C11	33.1°	137.8°
C3	C4	C12	C13	138.7°	47.0°
C3	C4	C12	C17	36.5°	132.8°
C6	C3	C4	N5	165.6°	180.0°
C6	C3	C4	C12	2.9°	0.1°
C3	C6	C7	C11	175.7°	179.7°
C3	C6	C7	C8	175.5°	180.0°
C3	C6	C7	H7	4.4°	0.0°
C3	C6	C11	C10	175.2°	179.8°
C3	C6	C11	H11	4.7°	0.2°
N5	C4	C12	C13	22.8°	133.1°
N5	C4	C12	C17	162.0°	47.1°
C12	C4	N5	HN5	16.8°	0.1°
C4	C12	C13	C17	175.5°	179.8°
C4	C12	C13	C14	174.6°	179.8°
C4	C12	C13	H13	5.4°	0.2°
C4	C12	C17	C16	173.8°	180.0°
C4	C12	C17	H17	6.2°	0.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	N9	0.1°	0.1°
C6	C7	C8	H8	179.9°	180.0°
C7	C6	C11	C10	0.1°	0.5°
C7	C6	C11	H11	179.9°	180.0°
C11	C6	C7	C8	0.2°	0.2°
C11	C6	C7	H7	179.9°	179.7°
C6	C11	C10	N9	0.0°	0.5°
C6	C11	C10	H11	180.0°	179.5°
C6	C11	C10	H10	180.0°	179.7°
C7	C8	N9	H8	180.0°	179.9°
C7	C8	N9	C10	0.1°	0.1°
H7	C7	C8	N9	180.0°	180.0°
H7	C7	C8	H8	0.0°	0.1°
C8	N9	C10	C11	0.1°	0.2°
C8	N9	C10	H10	179.9°	179.9°
H8	C8	N9	C10	179.9°	180.0°
N9	C10	C11	H10	180.0°	179.8°
N9	C10	C11	H11	180.0°	180.0°
H10	C10	C11	H11	0.0°	0.1°
C12	C13	C14	H13	180.0°	179.6°
C12	C13	C14	I14	177.4°	179.8°
C12	C13	C14	C15	0.3°	0.4°
C13	C12	C17	C16	1.2°	0.2°
C13	C12	C17	H17	178.8°	179.8°
C17	C12	C13	C14	0.9°	0.4°
C17	C12	C13	H13	179.1°	180.0°
C12	C17	C16	C15	0.9°	0.0°
C12	C17	C16	H17	180.0°	180.0°
C12	C17	C16	H16	179.1°	180.0°
C13	C14	I14	C15	177.1°	179.7°
C13	C14	C15	C16	0.1°	0.2°
C13	C14	C15	H15	179.9°	179.8°
H13	C13	C14	I14	2.6°	0.3°
H13	C13	C14	C15	179.7°	180.0°
I14	C14	C15	C16	176.8°	180.0°
I14	C14	C15	H15	3.2°	0.1°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.2°	0.0°
C14	C15	C16	H16	179.8°	180.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	H17	179.1°	180.0°
H15	C15	C16	C17	179.8°	180.0°
H15	C15	C16	H16	0.2°	0.0°
H16	C16	C17	H17	0.9°	0.0°
C18	C19	C20	H19	180.0°	179.9°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	H20	179.8°	180.0°
C19	C18	C23	C22	0.0°	0.3°
C19	C18	C23	H23	180.0°	180.0°
C23	C18	C19	C20	0.2°	0.0°
C23	C18	C19	H19	179.8°	179.9°
C18	C23	C22	C21	0.6°	0.6°
C18	C23	C22	H23	180.0°	179.7°
C18	C23	C22	H22	179.4°	179.9°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	0.7°	0.3°
C19	C20	C21	S24	177.9°	180.0°
H19	C19	C20	C21	179.8°	179.9°
H19	C19	C20	H20	0.2°	0.1°
C20	C21	C22	S24	178.7°	179.7°
C20	C21	C22	C23	0.9°	0.6°
C20	C21	C22	H22	179.0°	179.9°
C20	C21	S24	O24	99.7°	158.0°
C20	C21	S24	C25	33.4°	90.0°
H20	C20	C21	C22	179.2°	179.7°
H20	C20	C21	S24	2.1°	0.0°
C21	C22	C23	H22	180.0°	179.5°
C21	C22	C23	H23	179.4°	179.7°
C22	C21	S24	O24	79.0°	21.7°
C22	C21	S24	C25	148.0°	90.3°
S24	C21	C22	C23	177.7°	179.7°
S24	C21	C22	H22	2.3°	0.2°
C21	S24	O24	C25	130.9°	104.5°
C21	S24	C25	H251	180.0°	180.0°
C21	S24	C25	H252	54.8°	60.0°
C21	S24	C25	H253	54.7°	59.9°
H22	C22	C23	H23	0.6°	0.2°
O24	S24	C25	H251	50.4°	75.6°
O24	S24	C25	H252	175.6°	164.5°
O24	S24	C25	H253	75.0°	44.6°
S24	C25	H251	H252	125.2°	119.9°
S24	C25	H251	H253	125.3°	120.1°
S24	C25	H252	H253	116.8°	120.0°
H251	C25	H252	H253	116.9°	120.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1IAN