4D9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	C2	doub	1.39Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	C3	sing	1.37Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C7	doub	1.40Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C9	N5	sing	1.36Å	1.34Å	Aromatic
N5	C6	sing	1.38Å	1.33Å	Aromatic
C7	C6	sing	1.41Å	1.48Å	Aromatic
N8	C7	sing	1.36Å	1.33Å	Aromatic
N8	C9	doub	1.30Å	1.36Å	Aromatic
C10	C9	sing	1.51Å	1.52Å
C11	C10	sing	1.53Å	1.54Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
N13	C11	sing	1.46Å	1.47Å
C12	C11	sing	1.51Å	1.52Å
C11	H11	sing	1.09Å	1.10Å
O14	C12	doub	1.21Å	1.27Å
C12	O15	sing	1.34Å	1.26Å
C16	N13	sing	1.35Å	1.35Å
N13	HN13	sing	0.97Å	1.00Å
O15	HO15	sing	0.97Å	0.95Å
C17	C16	sing	1.47Å	1.50Å
C16	O18	doub	1.22Å	1.22Å
C19	C17	doub	1.34Å	1.41Å	Aromatic
S20	C17	sing	1.76Å	1.77Å	Aromatic
C22	C19	sing	1.40Å	1.45Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	S20	sing	1.76Å	1.70Å	Aromatic
C26	C21	doub	1.40Å	1.40Å	Aromatic
C22	C21	sing	1.40Å	1.49Å	Aromatic
C23	C22	doub	1.42Å	1.40Å	Aromatic
C24	C23	sing	1.36Å	1.40Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	C25	doub	1.39Å	1.42Å	Aromatic
C24	H24	sing	1.08Å	1.08Å
C25	C26	sing	1.38Å	1.41Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
N5	HN5	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C2	119.8°	119.7°
C6	C1	H1	120.1°	120.1°
C1	C6	N5	134.0°	134.2°
C1	C6	C7	119.5°	119.8°
C2	C1	H1	120.1°	120.1°
C1	C2	C3	119.7°	120.4°
C1	C2	H2	120.2°	119.8°
C3	C2	H2	120.2°	119.8°
C2	C3	C4	123.2°	120.7°
C2	C3	H3	118.4°	119.6°
C4	C3	H3	118.4°	119.7°
C3	C4	C7	117.9°	119.9°
C3	C4	H4	121.1°	120.1°
C7	C4	H4	121.1°	120.0°
C4	C7	C6	119.9°	119.5°
C4	C7	N8	134.3°	133.6°
C9	N5	C6	108.6°	107.3°
N5	C9	N8	110.4°	110.1°
N5	C9	C10	125.5°	124.9°
C9	N5	HN5	125.7°	126.4°
N5	C6	C7	106.5°	106.0°
C6	N5	HN5	125.7°	126.3°
C6	C7	N8	105.8°	106.9°
C7	N8	C9	108.7°	109.6°
N8	C9	C10	124.1°	124.9°
C9	C10	C11	114.6°	109.5°
C9	C10	H10	107.8°	109.5°
C9	C10	H10A	107.8°	109.5°
C11	C10	H10	107.8°	109.5°
C11	C10	H10A	107.8°	109.5°
C10	C11	N13	119.0°	109.5°
C10	C11	C12	108.4°	109.4°
C10	C11	H11	103.6°	109.4°
H10	C10	H10A	111.1°	109.4°
N13	C11	C12	109.8°	109.5°
N13	C11	H11	102.0°	109.5°
C11	N13	C16	130.5°	120.0°
C11	N13	HN13	114.8°	120.0°
C12	C11	H11	114.0°	109.5°
C11	C12	O14	120.0°	120.0°
C11	C12	O15	117.1°	120.0°
O14	C12	O15	122.9°	119.9°
C12	O15	HO15	109.5°	117.1°
C16	N13	HN13	114.7°	120.0°
N13	C16	C17	117.9°	120.0°
N13	C16	O18	122.7°	120.0°
C17	C16	O18	119.4°	120.0°
C16	C17	C19	129.1°	124.6°
C16	C17	S20	117.3°	124.6°
C19	C17	S20	113.6°	110.7°
C17	C19	C22	109.8°	115.6°
C17	C19	H19	125.1°	122.3°
C17	S20	C21	92.9°	91.6°
C22	C19	H19	125.1°	122.2°
C19	C22	C21	113.3°	112.5°
C19	C22	C23	127.2°	128.9°
S20	C21	C26	128.3°	130.6°
S20	C21	C22	110.4°	109.6°
C26	C21	C22	121.3°	119.8°
C21	C26	C25	116.7°	120.2°
C21	C26	H26	121.6°	119.9°
C21	C22	C23	119.5°	118.6°
C22	C23	C24	118.1°	120.5°
C22	C23	H23	120.9°	119.8°
C24	C23	H23	121.0°	119.8°
C23	C24	C25	121.9°	120.7°
C23	C24	H24	119.0°	119.6°
C25	C24	H24	119.0°	119.6°
C24	C25	C26	122.4°	120.2°
C24	C25	H25	118.8°	119.9°
C26	C25	H25	118.8°	119.9°
C25	C26	H26	121.7°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	C3	0.6°	0.3°
C6	C1	C2	H2	179.4°	179.8°
C1	C6	C7	C4	0.2°	0.6°
C1	C6	N5	C9	179.9°	179.3°
C1	C6	N5	C7	179.9°	179.7°
C1	C6	C7	N8	179.8°	179.6°
C1	C6	N5	HN5	0.1°	0.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.7°	0.0°
C1	C2	C3	H3	179.3°	180.0°
C2	C1	C6	N5	180.0°	179.7°
C2	C1	C6	C7	0.2°	0.6°
H1	C1	C2	C3	179.5°	180.0°
H1	C1	C2	H2	0.6°	0.1°
H1	C1	C6	N5	0.0°	0.0°
H1	C1	C6	C7	179.9°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C7	0.3°	0.1°
C2	C3	C4	H4	179.7°	179.9°
H2	C2	C3	C4	179.3°	180.0°
H2	C2	C3	H3	0.7°	0.1°
C3	C4	C7	H4	180.0°	179.8°
C3	C4	C7	C6	0.1°	0.4°
C3	C4	C7	N8	179.6°	180.0°
H3	C3	C4	C7	179.7°	180.0°
H3	C3	C4	H4	0.3°	0.1°
C4	C7	C6	N5	179.7°	179.6°
C4	C7	C6	N8	179.6°	179.7°
C4	C7	N8	C9	179.7°	179.9°
H4	C4	C7	C6	179.9°	179.8°
H4	C4	C7	N8	0.4°	0.1°
C9	N5	C6	HN5	180.0°	179.3°
C9	N5	C6	C7	0.0°	0.4°
N5	C9	N8	C7	0.2°	0.5°
N5	C9	N8	C10	179.4°	179.5°
N5	C9	C10	C11	78.2°	125.6°
N5	C9	C10	H10	161.8°	114.4°
N5	C9	C10	H10A	41.8°	5.6°
N5	C6	C7	N8	0.1°	0.1°
C6	N5	C9	N8	0.1°	0.6°
C6	N5	C9	C10	179.3°	180.0°
C6	C7	N8	C9	0.2°	0.2°
C7	C6	N5	HN5	180.0°	179.7°
C7	N8	C9	C10	179.2°	180.0°
N8	C9	C10	C11	101.1°	55.0°
N8	C9	C10	H10	18.9°	65.0°
N8	C9	C10	H10A	138.9°	175.0°
N8	C9	N5	HN5	179.9°	179.9°
C9	C10	C11	H10	120.0°	120.1°
C9	C10	C11	H10A	120.0°	120.0°
C9	C10	H10	H10A	117.9°	120.0°
C9	C10	C11	N13	52.0°	65.0°
C9	C10	C11	C12	178.3°	175.0°
C9	C10	C11	H11	60.3°	55.0°
C10	C9	N5	HN5	0.7°	0.7°
C11	C10	H10	H10A	117.9°	120.0°
C10	C11	N13	C12	125.6°	120.0°
C10	C11	N13	H11	113.2°	120.0°
C10	C11	C12	H11	114.8°	119.9°
C10	C11	C12	O14	81.4°	120.0°
C10	C11	C12	O15	98.2°	60.0°
C10	C11	N13	C16	11.7°	155.0°
C10	C11	N13	HN13	168.3°	25.0°
H10	C10	C11	N13	68.0°	55.0°
H10	C10	C11	C12	58.3°	65.0°
H10	C10	C11	H11	179.7°	175.1°
H10A	C10	C11	N13	172.0°	175.0°
H10A	C10	C11	C12	61.7°	55.0°
H10A	C10	C11	H11	59.7°	65.0°
N13	C11	C12	H11	113.7°	120.1°
N13	C11	C12	O14	50.1°	0.0°
N13	C11	C12	O15	130.3°	180.0°
C11	N13	C16	HN13	180.0°	180.0°
C11	N13	C16	C17	105.3°	180.0°
C11	N13	C16	O18	75.7°	0.0°
C11	C12	O14	O15	179.6°	180.0°
C12	C11	N13	C16	137.3°	85.0°
C12	C11	N13	HN13	42.7°	95.0°
C11	C12	O15	HO15	179.6°	180.0°
H11	C11	C12	O14	163.8°	120.1°
H11	C11	C12	O15	16.6°	59.9°
H11	C11	N13	C16	101.5°	35.0°
H11	C11	N13	HN13	78.5°	145.0°
O14	C12	O15	HO15	0.0°	0.0°
N13	C16	C17	O18	179.0°	180.0°
N13	C16	C17	C19	1.9°	180.0°
N13	C16	C17	S20	178.6°	0.3°
HN13	N13	C16	C17	74.7°	0.0°
HN13	N13	C16	O18	104.3°	180.0°
C16	C17	C19	S20	179.6°	179.8°
C16	C17	C19	C22	179.9°	180.0°
C16	C17	C19	H19	0.1°	0.0°
C16	C17	S20	C21	179.9°	180.0°
O18	C16	C17	C19	179.1°	0.0°
O18	C16	C17	S20	0.5°	179.7°
C17	C19	C22	H19	180.0°	180.0°
C19	C17	S20	C21	0.2°	0.2°
C17	C19	C22	C21	0.3°	0.1°
C17	C19	C22	C23	179.8°	180.0°
S20	C17	C19	C22	0.3°	0.2°
S20	C17	C19	H19	179.7°	179.7°
C17	S20	C21	C26	179.7°	180.0°
C17	S20	C21	C22	0.0°	0.2°
C19	C22	C21	S20	0.2°	0.1°
C19	C22	C21	C26	179.9°	179.9°
C19	C22	C21	C23	179.6°	180.0°
C19	C22	C23	C24	179.3°	180.0°
C19	C22	C23	H23	0.7°	0.0°
H19	C19	C22	C21	179.7°	179.9°
H19	C19	C22	C23	0.2°	0.0°
S20	C21	C26	C22	179.7°	179.7°
S20	C21	C22	C23	179.7°	179.8°
S20	C21	C26	C25	179.3°	180.0°
S20	C21	C26	H26	0.7°	0.3°
C26	C21	C22	C23	0.5°	0.0°
C21	C26	C25	C24	0.7°	0.4°
C21	C26	C25	H26	180.0°	179.7°
C21	C26	C25	H25	179.2°	179.9°
C21	C22	C23	C24	0.2°	0.0°
C21	C22	C23	H23	179.8°	179.9°
C22	C21	C26	C25	1.0°	0.2°
C22	C21	C26	H26	179.0°	179.9°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	C25	0.4°	0.1°
C22	C23	C24	H24	179.6°	180.0°
C23	C24	C25	H24	180.0°	179.9°
C23	C24	C25	C26	0.1°	0.3°
C23	C24	C25	H25	179.9°	179.9°
H23	C23	C24	C25	179.6°	179.9°
H23	C23	C24	H24	0.4°	0.0°
C24	C25	C26	H25	180.0°	179.8°
C24	C25	C26	H26	179.2°	180.0°
H24	C24	C25	C26	179.9°	179.8°
H24	C24	C25	H25	0.1°	0.0°
H25	C25	C26	H26	0.8°	0.2°

Definition date:	2009-10-22
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3KAF