PDBj Mine: Chemie - SAU - 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C10	doub	1.33Å	1.44Å	Aromatic
N	C12	sing	1.31Å	1.35Å	Aromatic
N	C25	sing	1.47Å	1.46Å
C1	O1	sing	1.43Å	1.47Å
C1	O2	sing	1.43Å	1.46Å
O1	C3	sing	1.36Å	1.37Å
C2	O2	sing	1.36Å	1.37Å
C2	C3	doub	1.41Å	1.46Å	Aromatic
C2	C4	sing	1.37Å	1.38Å	Aromatic
C3	C7	sing	1.37Å	1.40Å	Aromatic
O3	C20	sing	1.36Å	1.37Å
O3	C23	sing	1.43Å	1.45Å
C4	C5	doub	1.40Å	1.40Å	Aromatic
O4	C21	sing	1.36Å	1.37Å
O4	C23	sing	1.43Å	1.45Å
C5	C6	sing	1.42Å	1.51Å	Aromatic
C5	C8	sing	1.41Å	1.38Å	Aromatic
C6	C7	doub	1.40Å	1.40Å	Aromatic
C6	C10	sing	1.46Å	1.52Å	Aromatic
C8	C9	doub	1.35Å	1.39Å	Aromatic
C9	C15	sing	1.40Å	1.39Å	Aromatic
C10	C15	sing	1.42Å	1.50Å	Aromatic
C12	C13	doub	1.40Å	1.40Å	Aromatic
C13	C14	sing	1.42Å	1.49Å	Aromatic
C13	C21	sing	1.40Å	1.48Å	Aromatic
C14	C15	doub	1.46Å	1.47Å	Aromatic
C14	C18	sing	1.39Å	1.40Å	Aromatic
C18	C19	doub	1.37Å	1.40Å	Aromatic
C19	C20	sing	1.39Å	1.40Å	Aromatic
C20	C21	doub	1.39Å	1.46Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å
C25	H25B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	N	C12	121.9°	123.4°
C10	N	C25	122.4°	121.1°
N	C10	C6	126.5°	124.9°
N	C10	C15	118.1°	118.6°
C12	N	C25	115.8°	115.3°
N	C12	C13	123.0°	121.7°
N	C12	H12	118.5°	118.7°
N	C25	H25	109.5°	109.5°
N	C25	H25A	109.4°	109.5°
N	C25	H25B	109.5°	109.5°
O1	C1	O2	105.3°	99.9°
C1	O1	C3	109.4°	106.5°
O1	C1	H1	110.9°	111.0°
O1	C1	H1A	110.9°	111.2°
C1	O2	C2	108.0°	106.9°
O2	C1	H1	110.9°	111.3°
O2	C1	H1A	110.9°	111.5°
O1	C3	C2	107.2°	106.8°
O1	C3	C7	130.0°	132.7°
O2	C2	C3	109.6°	106.9°
O2	C2	C4	129.5°	132.9°
C3	C2	C4	120.9°	120.2°
C2	C3	C7	122.8°	120.5°
C2	C4	C5	117.4°	119.7°
C2	C4	H4	121.3°	120.3°
C3	C7	C6	117.9°	120.5°
C3	C7	H7	121.1°	118.4°
C20	O3	C23	107.5°	107.1°
O3	C20	C19	129.7°	132.7°
O3	C20	C21	107.9°	106.9°
O3	C23	O4	105.5°	99.3°
O3	C23	H23	110.8°	111.2°
O3	C23	H23A	110.8°	111.4°
C4	C5	C6	122.6°	120.0°
C4	C5	C8	116.8°	120.1°
C5	C4	H4	121.3°	120.0°
C21	O4	C23	107.4°	107.0°
O4	C21	C13	131.8°	133.4°
O4	C21	C20	108.3°	107.1°
O4	C23	H23	110.8°	111.2°
O4	C23	H23A	110.8°	111.6°
C6	C5	C8	120.6°	119.8°
C5	C6	C7	118.4°	118.4°
C5	C6	C10	117.7°	118.1°
C5	C8	C9	122.1°	120.8°
C5	C8	H8	118.9°	119.4°
C7	C6	C10	123.9°	123.5°
C6	C7	H7	121.1°	121.1°
C6	C10	C15	115.3°	116.6°
C8	C9	C15	121.9°	121.2°
C9	C8	H8	119.0°	119.8°
C8	C9	H9	119.0°	119.0°
C9	C15	C10	122.3°	120.5°
C9	C15	C14	118.2°	121.4°
C15	C9	H9	119.0°	119.8°
C10	C15	C14	119.4°	118.1°
C12	C13	C14	121.0°	118.4°
C12	C13	C21	124.7°	122.2°
C13	C12	H12	118.5°	119.5°
C14	C13	C21	114.2°	119.4°
C13	C14	C15	116.5°	117.3°
C13	C14	C18	122.4°	119.8°
C13	C21	C20	119.8°	119.5°
C15	C14	C18	121.1°	122.9°
C14	C18	C19	122.4°	119.9°
C14	C18	H18	118.8°	120.3°
C18	C19	C20	118.8°	121.1°
C19	C18	H18	118.8°	119.8°
C18	C19	H19	120.6°	119.5°
C19	C20	C21	122.4°	120.4°
C20	C19	H19	120.6°	119.4°
H1	C1	H1A	108.0°	111.5°
H23	C23	H23A	108.1°	111.6°
H25	C25	H25A	109.5°	109.5°
H25	C25	H25B	109.4°	109.5°
H25A	C25	H25B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	N	C12	C25	179.2°	174.8°
N	C10	C6	C5	179.4°	159.9°
N	C10	C6	C7	0.3°	19.7°
N	C10	C6	C15	179.9°	179.5°
N	C10	C15	C9	179.5°	163.8°
C10	N	C12	C13	0.4°	7.5°
N	C10	C15	C14	0.2°	17.4°
C10	N	C12	H12	179.6°	172.7°
C10	N	C25	H25	180.0°	96.0°
C10	N	C25	H25A	60.0°	143.9°
C10	N	C25	H25B	60.0°	24.0°
C12	N	C10	C6	179.3°	161.5°
C12	N	C10	C15	0.8°	18.0°
N	C12	C13	H12	180.0°	179.9°
N	C12	C13	C14	0.5°	3.3°
N	C12	C13	C21	180.0°	177.8°
C12	N	C25	H25	0.8°	79.0°
C12	N	C25	H25A	120.8°	41.1°
C12	N	C25	H25B	119.2°	161.0°
C25	N	C10	C6	0.2°	23.9°
C25	N	C10	C15	179.9°	156.5°
C25	N	C12	C13	179.6°	167.3°
C25	N	C12	H12	0.4°	12.5°
N	C25	H25	H25A	120.0°	120.1°
N	C25	H25	H25B	120.0°	120.0°
N	C25	H25A	H25B	120.0°	120.0°
O1	C1	O2	H1	120.0°	117.2°
O1	C1	O2	H1A	120.0°	117.6°
O1	C1	O2	C2	7.0°	33.8°
C1	O1	C3	C2	4.5°	23.3°
C1	O1	C3	C7	174.2°	155.6°
O1	C1	H1	H1A	121.7°	124.5°
O2	C1	O1	C3	7.1°	34.6°
C1	O2	C2	C3	4.5°	21.1°
C1	O2	C2	C4	174.4°	159.4°
O2	C1	H1	H1A	121.7°	125.2°
O1	C3	C2	O2	0.0°	1.4°
O1	C3	C2	C7	178.8°	179.0°
O1	C3	C2	C4	179.0°	178.2°
O1	C3	C7	C6	178.9°	178.0°
C3	O1	C1	H1	127.1°	83.0°
C3	O1	C1	H1A	112.9°	152.4°
O1	C3	C7	H7	1.1°	5.6°
O2	C2	C3	C4	179.0°	179.6°
O2	C2	C3	C7	178.8°	177.6°
O2	C2	C4	C5	178.5°	179.0°
C2	O2	C1	H1	127.0°	83.5°
C2	O2	C1	H1A	113.0°	151.3°
O2	C2	C4	H4	1.5°	1.3°
C3	C2	C4	C5	0.3°	0.5°
C2	C3	C7	C6	0.4°	0.8°
C3	C2	C4	H4	179.7°	179.2°
C2	C3	C7	H7	179.6°	175.7°
C4	C2	C3	C7	0.2°	2.8°
C2	C4	C5	H4	180.0°	179.7°
C2	C4	C5	C6	0.7°	7.2°
C2	C4	C5	C8	180.0°	170.3°
C3	C7	C6	C5	0.7°	7.4°
C3	C7	C6	H7	180.0°	176.4°
C3	C7	C6	C10	179.8°	172.2°
O3	C20	C21	O4	0.2°	0.5°
C20	O3	C23	O4	17.9°	33.4°
O3	C20	C21	C13	179.0°	178.7°
O3	C20	C19	C18	178.8°	179.8°
O3	C20	C19	C21	178.4°	180.0°
O3	C20	C19	H19	1.2°	0.3°
C20	O3	C23	H23	102.1°	83.8°
C20	O3	C23	H23A	137.9°	151.1°
O3	C23	O4	C21	17.8°	33.7°
O3	C23	O4	H23	120.0°	117.2°
O3	C23	O4	H23A	120.0°	117.5°
C23	O3	C20	C19	167.2°	158.5°
C23	O3	C20	C21	11.4°	21.5°
O3	C23	H23	H23A	121.6°	125.0°
C4	C5	C6	C8	179.3°	177.6°
C4	C5	C6	C7	0.9°	10.6°
C4	C5	C6	C10	180.0°	169.0°
C4	C5	C8	C9	179.9°	179.2°
C4	C5	C8	H8	0.1°	0.5°
O4	C21	C13	C12	2.0°	2.2°
O4	C21	C13	C14	178.5°	178.9°
O4	C21	C13	C20	178.4°	178.9°
O4	C21	C20	C19	178.5°	179.5°
C21	O4	C23	H23	102.2°	83.5°
C21	O4	C23	H23A	137.7°	151.2°
C23	O4	C21	C13	167.5°	156.7°
C23	O4	C21	C20	11.1°	22.4°
O4	C23	H23	H23A	121.6°	125.3°
C5	C6	C7	C10	179.1°	179.6°
C6	C5	C8	C9	0.5°	1.6°
C5	C6	C10	C15	0.5°	20.6°
C6	C5	C4	H4	179.3°	172.5°
C5	C6	C7	H7	179.3°	169.0°
C6	C5	C8	H8	179.5°	178.1°
C8	C5	C6	C7	179.8°	166.9°
C8	C5	C6	C10	0.6°	13.5°
C5	C8	C9	H8	180.0°	179.7°
C5	C8	C9	C15	0.4°	2.9°
C8	C5	C4	H4	0.0°	10.0°
C5	C8	C9	H9	179.7°	177.1°
C7	C6	C10	C15	179.6°	159.8°
C6	C10	C15	C9	0.4°	16.6°
C6	C10	C15	C14	179.9°	162.2°
C10	C6	C7	H7	0.2°	11.5°
C8	C9	C15	H9	180.0°	180.0°
C8	C9	C15	C10	0.3°	5.1°
C8	C9	C15	C14	180.0°	173.7°
C9	C15	C10	C14	179.7°	178.8°
C9	C15	C14	C13	179.6°	174.0°
C9	C15	C14	C18	0.4°	6.0°
C15	C9	C8	H8	179.6°	177.4°
C10	C15	C14	C13	0.7°	7.2°
C10	C15	C14	C18	180.0°	172.8°
C10	C15	C9	H9	179.7°	174.9°
C12	C13	C14	C21	179.6°	178.9°
C12	C13	C14	C15	1.1°	2.8°
C12	C13	C14	C18	179.7°	177.1°
C12	C13	C21	C20	179.6°	176.8°
C13	C14	C15	C18	179.3°	180.0°
C13	C14	C18	C19	0.0°	0.7°
C14	C13	C21	C20	0.0°	2.1°
C14	C13	C12	H12	179.4°	176.5°
C13	C14	C18	H18	180.0°	179.3°
C21	C13	C14	C15	179.4°	178.2°
C21	C13	C14	C18	0.1°	1.8°
C13	C21	C20	C19	0.3°	1.3°
C21	C13	C12	H12	0.1°	2.4°
C15	C14	C18	C19	179.2°	179.4°
C14	C15	C9	H9	0.1°	6.3°
C15	C14	C18	H18	0.8°	0.7°
C14	C18	C19	H18	180.0°	180.0°
C14	C18	C19	C20	0.3°	0.1°
C14	C18	C19	H19	179.7°	179.9°
C18	C19	C20	H19	180.0°	179.8°
C18	C19	C20	C21	0.4°	0.2°
C20	C19	C18	H18	179.7°	179.9°
C21	C20	C19	H19	179.6°	179.6°
H8	C8	C9	H9	0.3°	2.6°
H18	C18	C19	H19	0.3°	0.1°
H25	C25	H25A	H25B	120.0°	120.0°

Definition date:	2010-07-25
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3NX5