MI2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.41Å	1.42Å	Aromatic
C1	C5	sing	1.46Å	1.38Å	Aromatic
C1	C16	sing	1.39Å	1.42Å	Aromatic
C2	N3	sing	1.38Å	1.34Å	Aromatic
C2	C13	sing	1.39Å	1.43Å	Aromatic
N3	C4	sing	1.38Å	1.35Å	Aromatic
N3	HN3	sing	0.97Å	1.00Å
C4	C5	doub	1.36Å	1.39Å	Aromatic
C4	C6	sing	1.48Å	1.51Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C7	sing	1.40Å	1.43Å	Aromatic
C6	C11	doub	1.40Å	1.45Å	Aromatic
C7	C8	doub	1.38Å	1.42Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.42Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	sing	1.38Å	1.43Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	sing	1.51Å	1.50Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H123	sing	1.09Å	1.10Å
C13	C14	doub	1.36Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.40Å	1.43Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.39Å	1.43Å	Aromatic
C15	C17	sing	1.48Å	1.46Å
C16	H16	sing	1.08Å	1.08Å
C17	N18	doub	1.38Å	1.42Å
C17	N19	sing	1.30Å	1.41Å
N18	HN18	sing	0.97Å	1.00Å
N19	H191	sing	5.31Å	1.00Å
N19	H192	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	106.5°	106.3°
C2	C1	C16	123.5°	120.0°
C1	C2	N3	108.9°	107.4°
C1	C2	C13	119.8°	119.6°
C5	C1	C16	129.9°	133.8°
C1	C5	C4	106.2°	106.9°
C1	C5	H5	126.9°	126.6°
C1	C16	C15	115.7°	119.4°
C1	C16	H16	122.1°	120.3°
N3	C2	C13	131.4°	133.0°
C2	N3	C4	108.2°	109.9°
C2	N3	HN3	125.9°	125.0°
C2	C13	C14	118.2°	120.2°
C2	C13	H13	120.9°	119.9°
C4	N3	HN3	125.9°	125.1°
N3	C4	C5	110.2°	109.6°
N3	C4	C6	124.3°	125.2°
C5	C4	C6	125.5°	125.2°
C4	C5	H5	126.9°	126.6°
C4	C6	C7	117.3°	120.1°
C4	C6	C11	122.7°	120.2°
C7	C6	C11	120.0°	119.7°
C6	C7	C8	120.2°	119.8°
C6	C7	H7	119.9°	120.1°
C6	C11	C10	118.4°	119.9°
C6	C11	C12	123.9°	120.1°
C8	C7	H7	119.9°	120.1°
C7	C8	C9	120.2°	120.2°
C7	C8	H8	119.9°	119.9°
C9	C8	H8	119.9°	120.0°
C8	C9	C10	119.9°	120.3°
C8	C9	H9	120.0°	119.9°
C10	C9	H9	120.1°	119.9°
C9	C10	C11	121.3°	120.2°
C9	C10	H10	119.4°	119.9°
C11	C10	H10	119.4°	119.9°
C10	C11	C12	117.7°	120.1°
C11	C12	H121	109.5°	109.5°
C11	C12	H122	109.5°	109.4°
C11	C12	H123	109.5°	109.5°
H121	C12	H122	109.5°	109.5°
H121	C12	H123	109.4°	109.5°
H122	C12	H123	109.5°	109.5°
C14	C13	H13	120.9°	119.9°
C13	C14	C15	120.4°	120.7°
C13	C14	H14	119.8°	119.7°
C15	C14	H14	119.8°	119.6°
C14	C15	C16	122.3°	120.1°
C14	C15	C17	119.1°	119.9°
C16	C15	C17	118.6°	120.0°
C15	C16	H16	122.2°	120.3°
C15	C17	N18	119.3°	120.0°
C15	C17	N19	120.7°	120.0°
N18	C17	N19	120.0°	120.0°
C17	N18	HN18	108.1°	120.0°
C17	N19	H191	126.0°	60.1°
C17	N19	H192	108.0°	120.1°
H191	N19	H192	126.0°	178.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	C16	179.6°	179.8°
C1	C2	N3	C13	179.8°	179.9°
C1	C2	N3	C4	0.2°	0.0°
C1	C2	N3	HN3	179.8°	179.9°
C2	C1	C5	C4	0.1°	0.4°
C2	C1	C5	H5	179.9°	179.8°
C1	C2	C13	C14	0.4°	0.1°
C1	C2	C13	H13	179.6°	180.0°
C2	C1	C16	C15	0.1°	0.1°
C2	C1	C16	H16	179.9°	179.9°
C5	C1	C2	N3	0.2°	0.2°
C5	C1	C2	C13	179.9°	179.7°
C1	C5	C4	N3	0.0°	0.4°
C1	C5	C4	H5	180.0°	179.9°
C1	C5	C4	C6	179.7°	179.9°
C5	C1	C16	C15	179.6°	179.7°
C5	C1	C16	H16	0.4°	0.4°
C16	C1	C2	N3	179.8°	180.0°
C16	C1	C2	C13	0.3°	0.1°
C16	C1	C5	C4	179.7°	179.9°
C16	C1	C5	H5	0.4°	0.0°
C1	C16	C15	C14	0.1°	0.0°
C1	C16	C15	H16	180.0°	180.0°
C1	C16	C15	C17	179.4°	180.0°
C2	N3	C4	HN3	180.0°	180.0°
C2	N3	C4	C5	0.2°	0.3°
C2	N3	C4	C6	179.6°	180.0°
N3	C2	C13	C14	179.8°	179.9°
N3	C2	C13	H13	0.2°	0.1°
C13	C2	N3	C4	179.9°	179.9°
C13	C2	N3	HN3	0.0°	0.0°
C2	C13	C14	H13	180.0°	179.9°
C2	C13	C14	C15	0.2°	0.0°
C2	C13	C14	H14	179.8°	179.9°
N3	C4	C5	C6	179.7°	179.8°
N3	C4	C5	H5	179.9°	179.8°
N3	C4	C6	C7	133.5°	134.3°
N3	C4	C6	C11	46.6°	45.1°
HN3	N3	C4	C5	179.9°	179.7°
HN3	N3	C4	C6	0.4°	0.1°
C5	C4	C6	C7	46.8°	45.4°
C5	C4	C6	C11	133.1°	135.1°
C6	C4	C5	H5	0.3°	0.0°
C4	C6	C7	C11	179.9°	179.4°
C4	C6	C7	C8	179.9°	180.0°
C4	C6	C7	H7	0.1°	0.2°
C4	C6	C11	C10	179.9°	180.0°
C4	C6	C11	C12	0.1°	0.3°
C6	C7	C8	H7	180.0°	179.8°
C6	C7	C8	C9	0.1°	0.3°
C6	C7	C8	H8	179.9°	179.7°
C7	C6	C11	C10	0.0°	0.6°
C7	C6	C11	C12	180.0°	179.7°
C11	C6	C7	C8	0.0°	0.6°
C11	C6	C7	H7	180.0°	179.6°
C6	C11	C10	C9	0.0°	0.3°
C6	C11	C10	C12	180.0°	179.7°
C6	C11	C10	H10	180.0°	179.7°
C6	C11	C12	H121	38.3°	84.9°
C6	C11	C12	H122	158.3°	35.0°
C6	C11	C12	H123	81.7°	155.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	H9	179.9°	180.0°
H7	C7	C8	C9	179.9°	179.9°
H7	C7	C8	H8	0.1°	0.1°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H10	180.0°	180.0°
H8	C8	C9	C10	179.9°	180.0°
H8	C8	C9	H9	0.1°	0.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	180.0°	180.0°
H9	C9	C10	C11	179.9°	179.9°
H9	C9	C10	H10	0.0°	0.1°
C10	C11	C12	H121	141.8°	95.4°
C10	C11	C12	H122	21.8°	144.6°
C10	C11	C12	H123	98.3°	24.6°
H10	C10	C11	C12	0.0°	0.0°
C11	C12	H121	H122	120.0°	120.0°
C11	C12	H121	H123	120.0°	120.0°
C11	C12	H122	H123	120.0°	120.0°
H121	C12	H122	H123	120.0°	120.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	C17	179.5°	180.0°
H13	C13	C14	C15	179.8°	180.0°
H13	C13	C14	H14	0.2°	0.0°
C14	C15	C16	C17	179.5°	180.0°
C14	C15	C16	H16	179.9°	179.9°
C14	C15	C17	N18	40.8°	0.0°
C14	C15	C17	N19	140.0°	180.0°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	C17	0.5°	0.0°
C16	C15	C17	N18	138.7°	180.0°
C16	C15	C17	N19	40.5°	0.0°
C17	C15	C16	H16	0.6°	0.0°
C15	C17	N18	N19	179.2°	180.0°
C15	C17	N18	HN18	0.4°	180.0°
C15	C17	N19	H191	0.0°	1.3°
C15	C17	N19	H192	180.0°	180.0°
N18	C17	N19	H191	179.2°	178.7°
N18	C17	N19	H192	0.8°	0.0°
N19	C17	N18	HN18	179.6°	0.0°
C17	N19	H191	H192	180.0°	95.8°

Definition date:	2006-02-24
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB