TBC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	sing	1.53Å	1.56Å
C10	C1A	sing	1.52Å	36.78Å
C10	H101	sing	1.10Å	1.10Å
C10	H102	sing	1.10Å	1.10Å
C2A	C2B	doub	1.41Å	1.41Å	Aromatic
C2A	C1	sing	1.40Å	37.97Å	Aromatic
C2A	C12	sing	1.40Å	37.97Å	Aromatic
C2B	C3A	sing	1.42Å	37.08Å	Aromatic
C2B	C2C	sing	1.42Å	37.08Å	Aromatic
C9	C8	sing	1.52Å	35.98Å
C9	O9	sing	1.42Å	35.98Å
C9	H9	sing	1.10Å	1.10Å
C11	C12	doub	1.40Å	38.41Å	Aromatic
C11	C1B	sing	1.41Å	38.41Å	Aromatic
C11	H11	sing	1.09Å	1.08Å
C1	C2	doub	1.39Å	0.00Å	Aromatic
C1	H1	sing	1.09Å	0.00Å
C2	C3	sing	1.39Å	0.00Å	Aromatic
C2	H2	sing	1.09Å	0.00Å
C3	C3A	doub	1.40Å	0.00Å	Aromatic
C3	H3	sing	1.09Å	0.00Å
C3A	C4	sing	1.40Å	0.00Å	Aromatic
C4	C5	doub	1.39Å	0.00Å	Aromatic
C4	H4	sing	1.09Å	0.00Å
C5	C5A	sing	1.40Å	0.00Å	Aromatic
C5	H5	sing	1.09Å	0.00Å
C5A	C2C	doub	1.41Å	0.00Å	Aromatic
C5A	C6	sing	1.40Å	0.00Å	Aromatic
C2C	C1B	sing	1.42Å	0.00Å	Aromatic
C12	H12	sing	1.09Å	0.00Å
C1B	C1A	doub	1.43Å	0.00Å	Aromatic
C6	C6A	doub	1.40Å	0.00Å	Aromatic
C6	H6	sing	1.09Å	0.00Å
C6A	C1A	sing	1.41Å	0.00Å	Aromatic
C6A	C7	sing	1.51Å	0.00Å
C7	C8	sing	1.52Å	0.00Å
C7	H72	sing	1.10Å	0.00Å
C7	H71	sing	1.10Å	0.00Å
C8	H81	sing	1.10Å	0.00Å
C8	H82	sing	1.10Å	0.00Å
O9	HO9	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C10	C1A	58.0°	114.9°
C9	C10	H101	132.1°	107.0°
C9	C10	H102	137.1°	109.6°
C10	C9	C8	119.9°	110.5°
C10	C9	O9	119.9°	108.5°
C10	C9	H9	90.1°	110.3°
C1A	C10	H101	132.1°	110.1°
C1A	C10	H102	137.1°	108.3°
C10	C1A	C1B	90.0°	120.5°
C10	C1A	C6A	90.0°	119.6°
H101	C10	H102	73.2°	106.7°
C2B	C2A	C1	49.7°	119.7°
C2B	C2A	C12	49.7°	119.0°
C2A	C2B	C3A	128.6°	119.4°
C2A	C2B	C2C	128.6°	120.2°
C1	C2A	C12	0.0°	121.3°
C2A	C1	C2	90.0°	120.5°
C2A	C1	H1	90.0°	120.6°
C2A	C12	C11	3.4°	120.7°
C2A	C12	H12	90.0°	120.7°
C3A	C2B	C2C	0.0°	120.4°
C2B	C3A	C3	90.0°	119.7°
C2B	C3A	C4	90.0°	119.3°
C2B	C2C	C5A	90.0°	119.0°
C2B	C2C	C1B	90.0°	120.8°
C8	C9	O9	0.0°	109.8°
C8	C9	H9	150.0°	110.0°
C9	C8	C7	90.0°	109.8°
C9	C8	H81	90.0°	109.8°
C9	C8	H82	90.0°	110.4°
O9	C9	H9	150.0°	107.7°
C9	O9	HO9	90.0°	106.5°
C12	C11	C1B	0.0°	122.1°
C12	C11	H11	180.0°	117.0°
C11	C12	H12	90.0°	118.6°
C1B	C11	H11	180.0°	120.9°
C11	C1B	C2C	90.0°	117.3°
C11	C1B	C1A	90.0°	123.4°
C2	C1	H1	90.0°	118.8°
C1	C2	C3	90.0°	120.1°
C1	C2	H2	90.0°	120.0°
C3	C2	H2	90.0°	119.9°
C2	C3	C3A	90.0°	120.6°
C2	C3	H3	90.0°	118.8°
C3A	C3	H3	90.0°	120.6°
C3	C3A	C4	90.0°	121.1°
C3A	C4	C5	90.0°	120.6°
C3A	C4	H4	90.0°	120.7°
C5	C4	H4	90.0°	118.7°
C4	C5	C5A	90.0°	120.9°
C4	C5	H5	90.0°	118.6°
C5A	C5	H5	90.0°	120.6°
C5	C5A	C2C	90.0°	119.8°
C5	C5A	C6	90.0°	120.6°
C2C	C5A	C6	90.0°	119.6°
C5A	C2C	C1B	90.0°	120.2°
C5A	C6	C6A	90.0°	121.3°
C5A	C6	H6	90.0°	119.8°
C2C	C1B	C1A	90.0°	119.3°
C1B	C1A	C6A	90.0°	119.8°
C6A	C6	H6	90.0°	118.9°
C6	C6A	C1A	90.0°	119.8°
C6	C6A	C7	90.0°	117.9°
C1A	C6A	C7	90.0°	122.3°
C6A	C7	C8	90.0°	113.3°
C6A	C7	H72	90.0°	109.9°
C6A	C7	H71	90.0°	108.1°
C8	C7	H72	90.0°	108.6°
C8	C7	H71	90.0°	109.5°
C7	C8	H81	90.0°	110.5°
C7	C8	H82	90.0°	110.3°
H72	C7	H71	90.0°	107.5°
H81	C8	H82	90.0°	105.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C10	C1A	H101	120.0°	120.9°
C9	C10	C1A	H102	126.6°	122.8°
C9	C10	H101	H102	139.3°	117.2°
C10	C9	C8	O9	90.0°	119.6°
C10	C9	C8	H9	180.0°	122.0°
C10	C9	O9	H9	180.0°	119.4°
C9	C10	C1A	C1B	90.0°	167.5°
C9	C10	C1A	C6A	90.0°	14.9°
C10	C9	C8	C7	90.0°	62.3°
C10	C9	C8	H81	90.0°	59.4°
C10	C9	C8	H82	90.0°	175.8°
C10	C9	O9	HO9	90.0°	43.6°
C1A	C10	H101	H102	139.2°	117.3°
C1A	C10	C9	C8	0.0°	44.9°
C1A	C10	C9	O9	0.0°	165.3°
C1A	C10	C9	H9	180.0°	76.9°
C10	C1A	C1B	C11	90.0°	0.0°
C10	C1A	C1B	C2C	90.0°	179.9°
C10	C1A	C1B	C6A	90.0°	177.6°
C10	C1A	C6A	C6	90.0°	179.5°
C10	C1A	C6A	C7	90.0°	2.0°
H101	C10	C9	C8	120.0°	167.5°
H101	C10	C9	O9	120.0°	72.1°
H101	C10	C9	H9	60.0°	45.7°
H101	C10	C1A	C1B	90.0°	46.6°
H101	C10	C1A	C6A	90.0°	135.8°
H102	C10	C9	C8	126.5°	77.2°
H102	C10	C9	O9	126.5°	43.2°
H102	C10	C9	H9	53.4°	161.0°
H102	C10	C1A	C1B	90.0°	69.7°
H102	C10	C1A	C6A	90.0°	107.9°
C2B	C2A	C1	C12	90.0°	179.9°
C2A	C2B	C3A	C2C	90.0°	179.9°
C2B	C2A	C12	C11	89.5°	0.2°
C2B	C2A	C1	C2	90.0°	0.0°
C2B	C2A	C1	H1	90.0°	180.0°
C2A	C2B	C3A	C3	90.0°	0.1°
C2A	C2B	C3A	C4	90.0°	179.8°
C2A	C2B	C2C	C5A	90.0°	179.6°
C2A	C2B	C2C	C1B	90.0°	0.3°
C2B	C2A	C12	H12	90.0°	179.7°
C1	C2A	C2B	C3A	0.0°	0.1°
C1	C2A	C2B	C2C	0.0°	180.0°
C1	C2A	C12	C11	90.0°	179.9°
C2A	C1	C2	H1	90.0°	179.9°
C2A	C1	C2	C3	90.0°	0.1°
C2A	C1	C2	H2	90.0°	180.0°
C1	C2A	C12	H12	90.0°	0.2°
C12	C2A	C2B	C3A	0.0°	179.8°
C12	C2A	C2B	C2C	0.0°	0.1°
C2A	C12	C11	H12	90.0°	180.0°
C2A	C12	C11	C1B	90.0°	0.1°
C2A	C12	C11	H11	135.2°	179.6°
C12	C2A	C1	C2	90.0°	179.9°
C12	C2A	C1	H1	90.0°	0.1°
C2B	C3A	C3	C2	90.0°	0.0°
C2B	C3A	C3	C4	90.0°	179.9°
C2B	C3A	C3	H3	90.0°	180.0°
C2B	C3A	C4	C5	90.0°	0.1°
C2B	C3A	C4	H4	90.0°	180.0°
C3A	C2B	C2C	C5A	90.0°	0.3°
C3A	C2B	C2C	C1B	90.0°	179.8°
C2B	C2C	C1B	C11	90.0°	0.6°
C2C	C2B	C3A	C3	90.0°	180.0°
C2C	C2B	C3A	C4	90.0°	0.1°
C2B	C2C	C5A	C5	90.0°	0.4°
C2B	C2C	C5A	C1B	90.0°	179.9°
C2B	C2C	C5A	C6	90.0°	179.4°
C2B	C2C	C1B	C1A	90.0°	179.5°
C8	C9	O9	H9	90.0°	119.8°
C9	C8	C7	C6A	90.0°	49.2°
C9	C8	C7	H81	90.0°	121.3°
C9	C8	C7	H82	90.0°	121.9°
C9	C8	C7	H72	90.0°	171.5°
C9	C8	C7	H71	90.0°	71.4°
C9	C8	H81	H82	90.0°	119.2°
C8	C9	O9	HO9	90.0°	77.3°
O9	C9	C8	C7	90.0°	178.0°
O9	C9	C8	H81	90.0°	60.3°
O9	C9	C8	H82	90.0°	56.2°
H9	C9	C8	C7	90.0°	59.7°
H9	C9	C8	H81	90.0°	178.6°
H9	C9	C8	H82	90.0°	62.2°
H9	C9	O9	HO9	90.0°	163.0°
C12	C11	C1B	H11	90.0°	179.6°
C12	C11	C1B	C2C	90.0°	0.5°
C12	C11	C1B	C1A	90.0°	179.6°
C11	C1B	C2C	C5A	90.0°	179.2°
C11	C1B	C2C	C1A	90.0°	179.9°
C1B	C11	C12	H12	90.0°	179.9°
C11	C1B	C1A	C6A	90.0°	177.6°
H11	C11	C1B	C2C	90.0°	179.1°
H11	C11	C12	H12	90.0°	0.4°
H11	C11	C1B	C1A	90.0°	0.8°
C1	C2	C3	H2	90.0°	179.9°
C1	C2	C3	C3A	90.0°	0.1°
C1	C2	C3	H3	90.0°	179.9°
H1	C1	C2	C3	90.0°	179.9°
H1	C1	C2	H2	90.0°	0.1°
C2	C3	C3A	H3	90.0°	180.0°
C2	C3	C3A	C4	90.0°	179.9°
H2	C2	C3	C3A	90.0°	180.0°
H2	C2	C3	H3	90.0°	0.0°
C3	C3A	C4	C5	90.0°	179.8°
C3	C3A	C4	H4	90.0°	0.2°
H3	C3	C3A	C4	90.0°	0.1°
C3A	C4	C5	H4	90.0°	179.9°
C3A	C4	C5	C5A	90.0°	0.1°
C3A	C4	C5	H5	90.0°	179.8°
C4	C5	C5A	H5	90.0°	179.9°
C4	C5	C5A	C2C	90.0°	0.2°
C4	C5	C5A	C6	90.0°	179.6°
H4	C4	C5	C5A	90.0°	180.0°
H4	C4	C5	H5	90.0°	0.1°
C5	C5A	C2C	C6	90.0°	179.8°
C5	C5A	C2C	C1B	90.0°	179.7°
C5	C5A	C6	C6A	90.0°	179.8°
C5	C5A	C6	H6	90.0°	0.0°
H5	C5	C5A	C2C	90.0°	180.0°
H5	C5	C5A	C6	90.0°	0.2°
C5A	C2C	C1B	C1A	90.0°	0.7°
C2C	C5A	C6	C6A	90.0°	0.0°
C2C	C5A	C6	H6	90.0°	179.8°
C6	C5A	C2C	C1B	90.0°	0.5°
C5A	C6	C6A	H6	90.0°	179.8°
C5A	C6	C6A	C1A	90.0°	1.7°
C5A	C6	C6A	C7	90.0°	179.4°
C2C	C1B	C1A	C6A	90.0°	2.3°
C1B	C1A	C6A	C6	90.0°	2.8°
C1B	C1A	C6A	C7	90.0°	179.6°
C6	C6A	C1A	C7	90.0°	177.6°
C6	C6A	C7	C8	90.0°	162.8°
C6	C6A	C7	H72	90.0°	41.2°
C6	C6A	C7	H71	90.0°	75.7°
H6	C6	C6A	C1A	90.0°	178.5°
H6	C6	C6A	C7	90.0°	0.8°
C1A	C6A	C7	C8	90.0°	19.6°
C1A	C6A	C7	H72	90.0°	141.2°
C1A	C6A	C7	H71	90.0°	101.9°
C6A	C7	C8	H72	90.0°	122.3°
C6A	C7	C8	H71	90.0°	120.7°
C6A	C7	H72	H71	90.0°	117.3°
C6A	C7	C8	H81	90.0°	72.1°
C6A	C7	C8	H82	90.0°	171.2°
C8	C7	H72	H71	90.0°	118.3°
C7	C8	H81	H82	90.0°	119.4°
H72	C7	C8	H81	90.0°	50.2°
H72	C7	C8	H82	90.0°	66.5°
H71	C7	C8	H81	90.0°	167.2°
H71	C7	C8	H82	90.0°	50.5°

Definition date:	2002-11-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	1N8C