393

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.42Å	1.39Å
C1	C25	doub	1.39Å	1.39Å	Aromatic
C1	C5	sing	1.40Å	1.39Å	Aromatic
N2	O3	sing	1.25Å	1.24Å
N2	O4	doub	1.26Å	1.22Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C6	C23	sing	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.50Å	1.53Å
C7	N8	sing	1.45Å	1.45Å
C7	H71	sing	1.10Å	1.10Å
C7	H72	sing	1.10Å	1.10Å
N8	C9	sing	1.40Å	1.34Å
N8	HN8	sing	1.01Å	1.00Å
C9	O22	doub	1.24Å	1.23Å
C9	C10	sing	1.46Å	1.51Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C10	C16	sing	1.39Å	1.41Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C11	H11	sing	1.09Å	1.08Å
C12	C13	doub	1.40Å	1.40Å	Aromatic
C12	H12	sing	1.09Å	1.08Å
C13	C15	sing	1.39Å	1.40Å	Aromatic
C13	CL1	sing	1.72Å	1.69Å
C15	C16	doub	1.40Å	1.40Å	Aromatic
C15	H15	sing	1.09Å	1.08Å
C16	O17	sing	1.36Å	1.39Å
O17	C18	sing	1.43Å	1.45Å
C18	C19	sing	1.50Å	1.52Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C19	O21	doub	1.22Å	1.22Å
C19	O20	sing	1.36Å	1.32Å
O20	HO20	sing	0.98Å	0.95Å
C23	C24	doub	1.40Å	1.40Å	Aromatic
C23	H23	sing	1.09Å	1.08Å
C24	C25	sing	1.40Å	1.40Å	Aromatic
C24	H24	sing	1.09Å	1.08Å
C25	H25	sing	1.09Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C25	118.2°	120.0°
N2	C1	C5	119.6°	120.0°
C1	N2	O3	121.9°	119.0°
C1	N2	O4	111.2°	119.0°
C25	C1	C5	122.1°	120.0°
C1	C25	C24	118.3°	120.0°
C1	C25	H25	120.9°	120.8°
C1	C5	C6	119.9°	119.6°
C1	C5	H5	120.0°	120.3°
O3	N2	O4	126.9°	122.0°
C6	C5	H5	120.0°	120.1°
C5	C6	C23	118.4°	120.8°
C5	C6	C7	118.8°	119.6°
C23	C6	C7	122.8°	119.6°
C6	C23	C24	121.1°	119.6°
C6	C23	H23	119.4°	120.9°
C6	C7	N8	112.0°	112.0°
C6	C7	H71	108.6°	110.6°
C6	C7	H72	108.1°	111.0°
N8	C7	H71	108.7°	107.9°
N8	C7	H72	108.1°	107.8°
C7	N8	C9	120.3°	123.5°
C7	N8	HN8	119.9°	117.1°
H71	C7	H72	111.4°	107.3°
C9	N8	HN8	119.8°	119.3°
N8	C9	O22	120.0°	122.6°
N8	C9	C10	121.1°	116.9°
O22	C9	C10	117.7°	120.4°
C9	C10	C11	121.8°	119.1°
C9	C10	C16	118.9°	120.8°
C11	C10	C16	119.3°	120.0°
C10	C11	C12	121.3°	120.0°
C10	C11	H11	119.4°	120.6°
C10	C16	C15	119.3°	120.0°
C10	C16	O17	114.4°	120.9°
C12	C11	H11	119.4°	119.4°
C11	C12	C13	119.9°	120.0°
C11	C12	H12	120.0°	119.2°
C13	C12	H12	120.0°	120.8°
C12	C13	C15	119.0°	120.0°
C12	C13	CL1	120.7°	120.0°
C15	C13	CL1	120.1°	120.0°
C13	C15	C16	121.2°	120.0°
C13	C15	H15	119.4°	120.5°
C16	C15	H15	119.4°	119.6°
C15	C16	O17	126.3°	119.1°
C16	O17	C18	116.7°	117.0°
O17	C18	C19	108.0°	109.8°
O17	C18	H181	109.9°	108.3°
O17	C18	H182	110.3°	109.0°
C19	C18	H181	110.0°	109.4°
C19	C18	H182	110.3°	110.2°
C18	C19	O21	122.7°	125.8°
C18	C19	O20	116.0°	110.2°
H181	C18	H182	108.3°	110.2°
O21	C19	O20	121.1°	124.0°
C19	O20	HO20	109.5°	111.9°
C24	C23	H23	119.5°	119.5°
C23	C24	C25	120.1°	120.0°
C23	C24	H24	119.9°	120.0°
C25	C24	H24	119.9°	120.0°
C24	C25	H25	120.9°	119.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C25	C5	180.0°	180.0°
C1	N2	O3	O4	179.7°	179.9°
N2	C1	C5	C6	179.8°	180.0°
N2	C1	C5	H5	0.2°	0.0°
N2	C1	C25	C24	179.5°	180.0°
N2	C1	C25	H25	0.5°	0.0°
C25	C1	N2	O3	0.7°	0.0°
C25	C1	N2	O4	179.5°	180.0°
C25	C1	C5	C6	0.2°	0.0°
C25	C1	C5	H5	179.8°	180.0°
C1	C25	C24	C23	1.2°	0.0°
C1	C25	C24	H25	180.0°	179.9°
C1	C25	C24	H24	178.9°	179.9°
C5	C1	N2	O3	179.3°	180.0°
C5	C1	N2	O4	0.5°	0.1°
C1	C5	C6	H5	180.0°	180.0°
C1	C5	C6	C23	0.4°	0.1°
C1	C5	C6	C7	179.6°	180.0°
C5	C1	C25	C24	0.5°	0.0°
C5	C1	C25	H25	179.5°	179.9°
C5	C6	C23	C7	179.2°	179.9°
C5	C6	C7	N8	172.7°	90.1°
C5	C6	C7	H71	67.3°	149.5°
C5	C6	C7	H72	53.7°	30.5°
C5	C6	C23	C24	1.1°	0.1°
C5	C6	C23	H23	178.9°	180.0°
H5	C5	C6	C23	179.6°	180.0°
H5	C5	C6	C7	0.4°	0.1°
C23	C6	C7	N8	6.5°	90.0°
C23	C6	C7	H71	113.6°	30.4°
C23	C6	C7	H72	125.4°	149.4°
C6	C23	C24	H23	180.0°	179.9°
C6	C23	C24	C25	1.4°	0.0°
C6	C23	C24	H24	178.6°	179.9°
C6	C7	N8	H71	120.0°	122.0°
C6	C7	N8	H72	118.9°	122.4°
C6	C7	H71	H72	119.0°	121.2°
C6	C7	N8	C9	104.0°	90.0°
C6	C7	N8	HN8	76.0°	86.0°
C7	C6	C23	C24	179.8°	180.0°
C7	C6	C23	H23	0.2°	0.1°
N8	C7	H71	H72	119.0°	115.9°
C7	N8	C9	HN8	180.0°	175.9°
C7	N8	C9	O22	5.7°	0.0°
C7	N8	C9	C10	172.2°	178.9°
H71	C7	N8	C9	16.0°	32.0°
H71	C7	N8	HN8	164.0°	152.0°
H72	C7	N8	C9	137.0°	147.6°
H72	C7	N8	HN8	43.0°	36.4°
N8	C9	O22	C10	166.9°	178.8°
N8	C9	C10	C11	132.6°	150.0°
N8	C9	C10	C16	47.4°	30.0°
HN8	N8	C9	O22	174.3°	175.9°
HN8	N8	C9	C10	7.8°	3.0°
O22	C9	C10	C11	34.2°	31.1°
O22	C9	C10	C16	145.8°	148.9°
C9	C10	C11	C16	180.0°	180.0°
C9	C10	C11	C12	179.9°	180.0°
C9	C10	C11	H11	0.1°	0.0°
C9	C10	C16	C15	179.9°	180.0°
C9	C10	C16	O17	0.2°	0.1°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.1°
C10	C11	C12	H12	179.9°	180.0°
C11	C10	C16	C15	0.1°	0.1°
C11	C10	C16	O17	179.9°	179.9°
C16	C10	C11	C12	0.0°	0.0°
C16	C10	C11	H11	180.0°	180.0°
C10	C16	C15	C13	0.2°	0.1°
C10	C16	C15	O17	179.9°	179.9°
C10	C16	C15	H15	179.8°	179.9°
C10	C16	O17	C18	154.1°	119.9°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C15	0.3°	0.1°
C11	C12	C13	CL1	175.5°	180.0°
H11	C11	C12	C13	179.9°	180.0°
H11	C11	C12	H12	0.1°	0.0°
C12	C13	C15	CL1	175.2°	180.0°
C12	C13	C15	C16	0.3°	0.0°
C12	C13	C15	H15	179.7°	180.0°
H12	C12	C13	C15	179.7°	180.0°
H12	C12	C13	CL1	4.6°	0.0°
C13	C15	C16	H15	180.0°	180.0°
C13	C15	C16	O17	179.7°	179.9°
CL1	C13	C15	C16	175.5°	179.9°
CL1	C13	C15	H15	4.4°	0.1°
C15	C16	O17	C18	25.9°	60.0°
H15	C15	C16	O17	0.3°	0.0°
C16	O17	C18	C19	79.1°	179.3°
C16	O17	C18	H181	40.9°	60.0°
C16	O17	C18	H182	160.3°	60.0°
O17	C18	C19	H181	120.0°	118.6°
O17	C18	C19	H182	120.6°	120.0°
O17	C18	H181	H182	120.6°	119.1°
O17	C18	C19	O21	13.7°	1.4°
O17	C18	C19	O20	162.6°	178.6°
C19	C18	H181	H182	120.6°	121.3°
C18	C19	O21	O20	176.1°	180.0°
C18	C19	O20	HO20	176.3°	180.0°
H181	C18	C19	O21	133.7°	120.0°
H181	C18	C19	O20	42.6°	60.0°
H182	C18	C19	O21	106.9°	118.6°
H182	C18	C19	O20	76.8°	61.3°
O21	C19	O20	HO20	0.0°	0.1°
C23	C24	C25	H24	180.0°	179.9°
C23	C24	C25	H25	178.9°	179.9°
H23	C23	C24	C25	178.5°	179.9°
H23	C23	C24	H24	1.4°	0.0°
H24	C24	C25	H25	1.1°	0.2°

Definition date:	2006-10-05
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB