CX5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	sing	1.53Å	1.53Å
C12	N3	sing	1.47Å	1.47Å
C13	C14	sing	1.53Å	1.53Å
C7	N1	doub	1.31Å	1.36Å	Aromatic
C7	C8	sing	1.40Å	1.38Å	Aromatic
N1	C6	sing	1.34Å	1.35Å	Aromatic
C8	N2	doub	1.31Å	1.36Å	Aromatic
C6	C4	doub	1.41Å	1.39Å	Aromatic
C6	C5	sing	1.42Å	1.42Å	Aromatic
C4	C3	sing	1.36Å	1.40Å	Aromatic
C14	C10	sing	1.53Å	1.53Å
N2	C5	sing	1.34Å	1.35Å	Aromatic
C5	C1	doub	1.40Å	1.39Å	Aromatic
C3	C2	doub	1.41Å	1.40Å	Aromatic
N3	C11	sing	1.47Å	1.46Å
N3	C9	sing	1.35Å	1.40Å
C1	C2	sing	1.38Å	1.40Å	Aromatic
C2	C9	sing	1.48Å	1.49Å
C11	C10	sing	1.53Å	1.53Å
C9	O1	doub	1.21Å	1.24Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	N3	112.1°	108.7°
C12	C13	C14	114.4°	109.3°
C12	C13	H8	108.2°	109.5°
C12	C13	H9	108.2°	109.5°
C13	C12	H14	108.8°	109.6°
C13	C12	H15	108.8°	109.6°
C12	N3	C11	112.6°	118.7°
C12	N3	C9	129.7°	120.6°
N3	C12	H14	108.8°	109.5°
N3	C12	H15	108.8°	109.6°
C13	C14	C10	111.3°	109.5°
C14	C13	H8	108.2°	109.5°
C14	C13	H9	108.2°	109.5°
C13	C14	H10	109.0°	109.4°
C13	C14	H11	109.0°	109.4°
N1	C7	C8	121.7°	120.7°
C7	N1	C6	117.0°	119.8°
N1	C7	H4	119.1°	119.6°
C7	C8	N2	122.2°	120.7°
C8	C7	H4	119.1°	119.7°
C7	C8	H5	118.9°	119.7°
N1	C6	C4	120.1°	120.9°
N1	C6	C5	121.1°	119.5°
C8	N2	C5	117.1°	119.7°
N2	C8	H5	118.9°	119.7°
C4	C6	C5	118.8°	119.6°
C6	C4	C3	121.2°	120.1°
C6	C4	H3	119.4°	119.9°
C6	C5	N2	120.9°	119.6°
C6	C5	C1	119.5°	119.5°
C4	C3	C2	120.1°	120.8°
C4	C3	H2	120.0°	119.6°
C3	C4	H3	119.4°	120.0°
C14	C10	C11	110.9°	109.3°
C10	C14	H10	109.0°	109.5°
C10	C14	H11	109.0°	109.5°
C14	C10	H12	109.1°	109.5°
C14	C10	H13	109.1°	109.5°
N2	C5	C1	119.6°	120.9°
C5	C1	C2	121.3°	119.5°
C5	C1	H1	119.4°	120.2°
C3	C2	C1	119.0°	120.5°
C3	C2	C9	121.3°	119.7°
C2	C3	H2	119.9°	119.6°
C11	N3	C9	117.7°	120.6°
N3	C11	C10	110.7°	108.7°
N3	C11	H6	109.2°	109.6°
N3	C11	H7	109.2°	109.8°
N3	C9	C2	123.9°	119.9°
N3	C9	O1	121.1°	120.0°
C1	C2	C9	119.6°	119.8°
C2	C1	H1	119.3°	120.3°
C2	C9	O1	115.0°	120.1°
C10	C11	H6	109.2°	109.6°
C10	C11	H7	109.2°	109.5°
C11	C10	H12	109.1°	109.5°
C11	C10	H13	109.1°	109.5°
H6	C11	H7	109.4°	109.6°
H8	C13	H9	109.5°	109.5°
H10	C14	H11	109.5°	109.5°
H12	C10	H13	109.4°	109.5°
H14	C12	H15	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	N3	H14	120.4°	119.8°
C13	C12	N3	H15	120.4°	119.8°
C12	C13	C14	H8	120.7°	120.0°
C12	C13	C14	H9	120.7°	119.9°
C12	C13	C14	C10	45.3°	61.4°
C13	C12	N3	C11	53.9°	53.7°
C13	C12	N3	C9	126.4°	126.4°
C12	C13	H8	H9	117.8°	120.0°
C12	C13	C14	H10	165.5°	58.6°
C12	C13	C14	H11	75.0°	178.6°
C13	C12	H14	H15	118.8°	120.4°
N3	C12	C13	C14	46.3°	54.7°
C12	N3	C11	C9	179.7°	179.9°
C12	N3	C9	C2	1.3°	176.3°
C12	N3	C11	C10	60.8°	53.7°
C12	N3	C9	O1	179.8°	3.7°
C12	N3	C11	H6	59.4°	66.1°
C12	N3	C11	H7	179.0°	173.5°
N3	C12	C13	H8	74.5°	65.4°
N3	C12	C13	H9	167.0°	174.6°
N3	C12	H14	H15	118.8°	120.3°
C13	C14	C10	H10	120.3°	120.0°
C13	C14	C10	H11	120.3°	120.0°
C13	C14	C10	C11	50.8°	61.4°
C14	C13	H8	H9	117.7°	120.1°
C13	C14	H10	H11	119.2°	119.9°
C13	C14	C10	H12	69.5°	58.6°
C13	C14	C10	H13	171.0°	178.7°
C14	C13	C12	H14	74.1°	174.4°
C14	C13	C12	H15	166.7°	65.1°
N1	C7	C8	H4	180.0°	179.9°
N1	C7	C8	N2	0.3°	0.2°
C7	N1	C6	C4	179.7°	179.9°
C7	N1	C6	C5	0.1°	0.2°
N1	C7	C8	H5	179.7°	179.9°
C8	C7	N1	C6	0.5°	0.1°
C7	C8	N2	H5	180.0°	179.9°
C7	C8	N2	C5	0.3°	0.2°
N1	C6	C4	C5	179.8°	179.7°
N1	C6	C4	C3	179.8°	180.0°
N1	C6	C5	N2	0.4°	0.2°
N1	C6	C5	C1	179.7°	179.7°
N1	C6	C4	H3	0.2°	0.0°
C6	N1	C7	H4	179.5°	179.9°
C8	N2	C5	C6	0.6°	0.0°
C8	N2	C5	C1	179.5°	179.5°
N2	C8	C7	H4	179.7°	179.7°
C6	C4	C3	H3	180.0°	179.9°
C4	C6	C5	N2	179.8°	179.9°
C4	C6	C5	C1	0.1°	0.6°
C6	C4	C3	C2	1.2°	0.0°
C6	C4	C3	H2	178.8°	180.0°
C5	C6	C4	C3	0.4°	0.3°
C6	C5	N2	C1	179.9°	179.4°
C6	C5	C1	C2	0.3°	0.6°
C6	C5	C1	H1	179.7°	179.7°
C5	C6	C4	H3	179.6°	179.7°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	C1	1.6°	0.1°
C4	C3	C2	C9	179.1°	180.0°
C14	C10	C11	N3	59.0°	54.7°
C14	C10	C11	H12	120.2°	120.0°
C14	C10	C11	H13	120.2°	119.9°
C14	C10	C11	H6	61.2°	65.1°
C14	C10	C11	H7	179.2°	174.6°
C10	C14	C13	H8	75.5°	58.6°
C10	C14	C13	H9	166.0°	178.7°
C10	C14	H10	H11	119.2°	120.0°
C14	C10	H12	H13	119.3°	120.1°
N2	C5	C1	C2	179.8°	180.0°
N2	C5	C1	H1	0.2°	0.2°
C5	N2	C8	H5	179.7°	179.9°
C5	C1	C2	C3	1.2°	0.2°
C5	C1	C2	H1	180.0°	179.8°
C5	C1	C2	C9	178.7°	179.7°
C3	C2	C9	N3	52.3°	128.9°
C3	C2	C1	C9	177.5°	179.9°
C3	C2	C9	O1	126.6°	51.0°
C3	C2	C1	H1	178.8°	180.0°
C2	C3	C4	H3	178.8°	179.9°
C11	N3	C9	C2	179.0°	3.8°
N3	C11	C10	H6	120.2°	119.8°
N3	C11	C10	H7	120.2°	119.9°
C11	N3	C9	O1	0.1°	176.2°
N3	C11	H6	H7	119.4°	120.5°
N3	C11	C10	H12	61.3°	65.3°
N3	C11	C10	H13	179.2°	174.6°
C11	N3	C12	H14	66.4°	173.4°
C11	N3	C12	H15	174.3°	66.2°
N3	C9	C2	C1	130.2°	51.1°
N3	C9	C2	O1	178.9°	180.0°
C9	N3	C11	C10	119.5°	126.4°
C9	N3	C11	H6	120.3°	113.8°
C9	N3	C11	H7	0.8°	6.6°
C9	N3	C12	H14	113.3°	6.7°
C9	N3	C12	H15	6.0°	113.7°
C1	C2	C9	O1	50.8°	128.9°
C1	C2	C3	H2	178.4°	180.0°
C9	C2	C1	H1	1.3°	0.1°
C9	C2	C3	H2	0.9°	0.1°
C10	C11	H6	H7	119.4°	120.2°
C11	C10	C14	H10	171.0°	58.6°
C11	C10	C14	H11	69.5°	178.6°
C11	C10	H12	H13	119.4°	120.1°
H2	C3	C4	H3	1.2°	0.0°
H4	C7	C8	H5	0.3°	0.2°
H6	C11	C10	H12	178.5°	174.9°
H6	C11	C10	H13	59.0°	54.8°
H7	C11	C10	H12	58.9°	54.6°
H7	C11	C10	H13	60.6°	65.5°
H8	C13	C14	H10	44.8°	178.6°
H8	C13	C14	H11	164.3°	61.4°
H8	C13	C12	H14	165.1°	54.4°
H8	C13	C12	H15	45.9°	174.9°
H9	C13	C14	H10	73.7°	61.3°
H9	C13	C14	H11	45.7°	58.7°
H9	C13	C12	H14	46.6°	65.6°
H9	C13	C12	H15	72.6°	54.8°
H10	C14	C10	H12	50.8°	178.6°
H10	C14	C10	H13	68.7°	61.3°
H11	C14	C10	H12	170.3°	61.4°
H11	C14	C10	H13	50.7°	58.7°

Release date:	2013-10-09
Definition date:	2013-02-01
Last modified:	2013-10-04
Release status:	REL
Processing site:	PDBJ
Derived from:	4IY5