S45

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C7	sing	1.74Å	1.80Å
C7	C10	doub	1.38Å	1.40Å	Aromatic
C7	C9	sing	1.38Å	1.40Å	Aromatic
C10	C6	sing	1.38Å	1.40Å	Aromatic
C6	C4	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C4	C1	sing	1.48Å	1.50Å	Aromatic
C5	C9	doub	1.38Å	1.40Å	Aromatic
C1	N1	sing	1.35Å	1.37Å	Aromatic
C1	N2	doub	1.31Å	1.37Å	Aromatic
N1	C2	doub	1.31Å	1.34Å	Aromatic
C2	O1	sing	1.34Å	1.36Å	Aromatic
C2	C3	sing	1.51Å	1.49Å
O1	N2	sing	1.21Å	1.44Å	Aromatic
C3	C11	sing	1.53Å	1.54Å
C3	C8	sing	1.53Å	1.53Å
C11	C13	sing	1.53Å	1.54Å
C13	C12	sing	1.53Å	1.53Å
C12	N3	sing	1.47Å	1.46Å
N3	C8	sing	1.47Å	1.46Å
C10	H10	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C3	H3	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
N3	HN3	sing	1.01Å	1.00Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C7	C10	120.3°	119.9°
CL1	C7	C9	120.8°	119.9°
C10	C7	C9	118.8°	120.2°
C7	C10	C6	120.1°	120.1°
C7	C10	H10	119.9°	120.0°
C7	C9	C5	120.9°	120.1°
C7	C9	H9	119.6°	119.9°
C10	C6	C4	120.9°	119.9°
C6	C10	H10	119.9°	119.9°
C10	C6	H6	119.6°	120.0°
C6	C4	C5	119.4°	119.8°
C6	C4	C1	119.4°	120.1°
C4	C6	H6	119.6°	120.1°
C5	C4	C1	121.2°	120.1°
C4	C5	C9	120.0°	119.9°
C4	C5	H5	120.0°	120.1°
C4	C1	N1	122.2°	126.4°
C4	C1	N2	128.6°	126.4°
C9	C5	H5	120.0°	120.1°
C5	C9	H9	119.6°	120.0°
N1	C1	N2	109.3°	107.2°
C1	N1	C2	110.1°	105.6°
C1	N2	O1	104.6°	110.1°
N1	C2	O1	107.6°	107.1°
N1	C2	C3	132.4°	126.4°
O1	C2	C3	120.1°	126.5°
C2	O1	N2	108.5°	110.0°
C2	C3	C11	108.4°	109.5°
C2	C3	C8	112.4°	109.5°
C2	C3	H3	109.0°	109.5°
C11	C3	C8	111.5°	109.2°
C3	C11	C13	114.6°	109.2°
C11	C3	H3	109.9°	109.5°
C3	C11	H11	107.8°	109.6°
C3	C11	H11A	106.6°	109.5°
C3	C8	N3	111.0°	109.5°
C8	C3	H3	105.7°	109.5°
C3	C8	H8	109.0°	109.5°
C3	C8	H8A	108.6°	109.5°
C11	C13	C12	111.1°	109.2°
C13	C11	H11	107.8°	109.5°
C13	C11	H11A	106.6°	109.5°
C11	C13	H13	108.9°	109.5°
C11	C13	H13A	108.5°	109.5°
C13	C12	N3	111.1°	109.5°
C12	C13	H13	108.9°	109.5°
C12	C13	H13A	108.6°	109.5°
C13	C12	H12	108.9°	109.5°
C13	C12	H12A	108.6°	109.4°
C12	N3	C8	119.6°	111.2°
N3	C12	H12	108.9°	109.5°
N3	C12	H12A	108.5°	109.4°
C12	N3	HN3	106.2°	111.0°
C8	N3	HN3	106.2°	111.0°
N3	C8	H8	109.0°	109.5°
N3	C8	H8A	108.6°	109.5°
H11	C11	H11A	113.6°	109.6°
H13	C13	H13A	110.8°	109.6°
H12	C12	H12A	110.8°	109.5°
H8	C8	H8A	110.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C7	C10	C9	179.4°	179.7°
CL1	C7	C10	C6	179.3°	180.0°
CL1	C7	C9	C5	178.8°	179.8°
CL1	C7	C10	H10	0.7°	0.1°
CL1	C7	C9	H9	1.2°	0.0°
C7	C10	C6	H10	180.0°	180.0°
C7	C10	C6	C4	0.2°	0.0°
C10	C7	C9	C5	0.5°	0.5°
C7	C10	C6	H6	179.7°	180.0°
C10	C7	C9	H9	179.4°	179.7°
C9	C7	C10	C6	0.1°	0.3°
C7	C9	C5	C4	0.7°	0.5°
C7	C9	C5	H9	180.0°	179.8°
C9	C7	C10	H10	179.9°	179.8°
C7	C9	C5	H5	179.3°	179.8°
C10	C6	C4	H6	180.0°	180.0°
C10	C6	C4	C5	0.1°	0.0°
C10	C6	C4	C1	179.1°	180.0°
C6	C4	C5	C1	179.1°	179.9°
C6	C4	C5	C9	0.4°	0.3°
C6	C4	C1	N1	50.5°	180.0°
C6	C4	C1	N2	129.6°	0.3°
C4	C6	C10	H10	179.8°	180.0°
C6	C4	C5	H5	179.6°	180.0°
C4	C5	C9	H5	180.0°	179.7°
C5	C4	C1	N1	128.7°	0.0°
C5	C4	C1	N2	51.3°	179.6°
C5	C4	C6	H6	179.9°	180.0°
C4	C5	C9	H9	179.3°	179.7°
C1	C4	C5	C9	179.5°	179.8°
C4	C1	N1	N2	180.0°	179.7°
C4	C1	N1	C2	179.7°	180.0°
C4	C1	N2	O1	179.7°	179.8°
C1	C4	C6	H6	0.9°	0.0°
C1	C4	C5	H5	0.5°	0.1°
C1	N1	C2	O1	0.2°	0.1°
C1	N1	C2	C3	179.7°	180.0°
N1	C1	N2	O1	0.3°	0.5°
N2	C1	N1	C2	0.3°	0.3°
C1	N2	O1	C2	0.2°	0.4°
N1	C2	O1	C3	179.6°	180.0°
N1	C2	O1	N2	0.0°	0.2°
N1	C2	C3	C11	10.5°	120.1°
N1	C2	C3	C8	134.1°	120.2°
N1	C2	C3	H3	109.1°	0.1°
O1	C2	C3	C11	170.0°	60.0°
O1	C2	C3	C8	46.4°	59.8°
O1	C2	C3	H3	70.4°	179.9°
C3	C2	O1	N2	179.6°	179.7°
C2	C3	C11	C8	124.1°	119.9°
C2	C3	C11	H3	119.0°	120.1°
C2	C3	C8	H3	118.7°	120.1°
C2	C3	C11	C13	83.1°	177.6°
C2	C3	C8	N3	133.5°	179.1°
C2	C3	C11	H11	36.8°	57.7°
C2	C3	C11	H11A	159.1°	62.6°
C2	C3	C8	H8	106.5°	60.9°
C2	C3	C8	H8A	14.1°	59.1°
C11	C3	C8	H3	119.4°	120.0°
C3	C11	C13	H11	120.0°	119.9°
C3	C11	C13	H11A	117.7°	119.9°
C3	C11	C13	C12	54.8°	57.7°
C11	C3	C8	N3	11.7°	59.2°
C3	C11	H11	H11A	117.9°	120.2°
C3	C11	C13	H13	65.2°	177.6°
C3	C11	C13	H13A	174.1°	62.2°
C11	C3	C8	H8	131.7°	179.2°
C11	C3	C8	H8A	107.7°	60.8°
C8	C3	C11	C13	41.0°	57.7°
C3	C8	N3	C12	57.8°	61.8°
C3	C8	N3	H8	120.0°	120.0°
C3	C8	N3	H8A	119.4°	120.1°
C8	C3	C11	H11	161.0°	62.2°
C8	C3	C11	H11A	76.7°	177.5°
C3	C8	N3	HN3	177.8°	174.1°
C3	C8	H8	H8A	119.4°	120.0°
C11	C13	C12	H13	120.0°	119.9°
C11	C13	C12	H13A	119.3°	119.9°
C11	C13	C12	N3	13.1°	59.2°
C13	C11	C3	H3	157.9°	62.3°
C13	C11	H11	H11A	117.9°	120.1°
C11	C13	H13	H13A	119.3°	120.1°
C11	C13	C12	H12	133.1°	60.9°
C11	C13	C12	H12A	106.2°	179.2°
C13	C12	N3	H12	120.0°	120.0°
C13	C12	N3	H12A	119.3°	120.0°
C13	C12	N3	C8	43.7°	61.8°
C12	C13	C11	H11	174.8°	62.3°
C12	C13	C11	H11A	62.9°	177.6°
C12	C13	H13	H13A	119.3°	120.1°
C13	C12	H12	H12A	119.4°	120.0°
C13	C12	N3	HN3	163.6°	174.1°
C12	N3	C8	HN3	120.0°	124.1°
N3	C12	C13	H13	106.9°	179.1°
N3	C12	C13	H13A	132.4°	60.7°
N3	C12	H12	H12A	119.3°	120.0°
C12	N3	C8	H8	177.8°	178.2°
C12	N3	C8	H8A	61.5°	58.3°
N3	C8	C3	H3	107.7°	60.8°
C8	N3	C12	H12	76.3°	58.2°
C8	N3	C12	H12A	163.0°	178.2°
N3	C8	H8	H8A	119.4°	120.0°
H10	C10	C6	H6	0.3°	0.0°
H5	C5	C9	H9	0.7°	0.0°
H3	C3	C11	H11	82.1°	177.8°
H3	C3	C11	H11A	40.2°	57.6°
H3	C3	C8	H8	12.3°	59.2°
H3	C3	C8	H8A	132.9°	179.2°
H11	C11	C13	H13	54.8°	57.6°
H11	C11	C13	H13A	65.9°	177.8°
H11A	C11	C13	H13	177.1°	62.5°
H11A	C11	C13	H13A	56.4°	57.7°
H13	C13	C12	H12	13.1°	59.1°
H13	C13	C12	H12A	133.8°	60.9°
H13A	C13	C12	H12	107.7°	179.2°
H13A	C13	C12	H12A	13.1°	59.3°
H12	C12	N3	HN3	43.7°	65.8°
H12A	C12	N3	HN3	77.0°	54.2°
HN3	N3	C8	H8	62.2°	54.1°
HN3	N3	C8	H8A	58.4°	65.8°

Definition date:	2009-05-12
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3HCM