Obsolete: MOL

MOL was replaced with BIC on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.42Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.56Å
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.43Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
N1	C9	sing	1.47Å	1.48Å
N1	HN11	sing	1.01Å	1.02Å
N1	HN12	sing	1.01Å	1.02Å
N2	N3	sing	1.36Å	1.45Å
N2	C8	sing	1.34Å	1.30Å
N2	C14	sing	1.48Å	1.52Å
N3	C11	sing	1.46Å	1.47Å
N3	C12	sing	1.48Å	1.46Å
O1	C8	doub	1.21Å	1.28Å
C7	C9	sing	1.53Å	1.62Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.12Å
C8	C9	sing	1.51Å	1.52Å
C9	C10	sing	1.53Å	1.50Å
C10	C11	sing	1.53Å	1.55Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.11Å
C12	C13	sing	1.55Å	1.61Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C13	C14	sing	1.55Å	1.49Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.12Å
C14	C15	sing	1.51Å	1.42Å
C14	H14	sing	1.09Å	1.11Å
C15	O2	doub	1.21Å	1.32Å
C15	H15	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.8°	119.9°
C2	C1	C7	109.6°	120.0°
C1	C2	C3	118.7°	120.1°
C1	C2	H2	121.1°	119.9°
C6	C1	C7	130.5°	120.0°
C1	C6	C5	119.2°	120.0°
C1	C6	H6	119.0°	120.0°
C1	C7	C9	122.7°	109.5°
C1	C7	H71	107.6°	109.5°
C1	C7	H72	107.5°	109.5°
C3	C2	H2	120.2°	120.0°
C2	C3	C4	122.9°	120.0°
C2	C3	H3	119.0°	120.1°
C4	C3	H3	118.0°	119.9°
C3	C4	C5	116.7°	120.0°
C3	C4	H4	121.6°	120.0°
C5	C4	H4	121.7°	120.0°
C4	C5	C6	122.4°	120.0°
C4	C5	H5	117.7°	120.0°
C6	C5	H5	119.9°	120.0°
C5	C6	H6	121.8°	120.0°
C9	N1	HN11	111.2°	106.7°
C9	N1	HN12	111.6°	106.7°
N1	C9	C7	111.2°	109.7°
N1	C9	C8	100.5°	109.8°
N1	C9	C10	116.5°	109.7°
HN11	N1	HN12	111.5°	106.6°
N3	N2	C8	128.0°	128.3°
N3	N2	C14	108.6°	107.0°
N2	N3	C11	116.0°	109.9°
N2	N3	C12	101.6°	106.1°
C8	N2	C14	123.3°	124.7°
N2	C8	O1	124.1°	119.9°
N2	C8	C9	120.9°	120.2°
N2	C14	C13	100.7°	105.1°
N2	C14	C15	100.1°	110.4°
N2	C14	H14	118.0°	110.4°
C11	N3	C12	123.1°	107.1°
N3	C11	C10	114.7°	110.8°
N3	C11	H111	110.3°	109.3°
N3	C11	H112	110.3°	109.2°
N3	C12	C13	95.0°	102.8°
N3	C12	H121	117.9°	110.8°
N3	C12	H122	117.9°	110.7°
O1	C8	C9	115.0°	119.9°
C9	C7	H71	107.5°	109.4°
C9	C7	H72	107.5°	109.5°
C7	C9	C8	117.1°	109.7°
C7	C9	C10	98.4°	109.7°
H71	C7	H72	102.3°	109.5°
C8	C9	C10	114.1°	108.2°
C9	C10	C11	119.1°	108.6°
C9	C10	H101	108.7°	109.6°
C9	C10	H102	108.8°	109.6°
C11	C10	H101	108.8°	109.6°
C11	C10	H102	108.7°	109.7°
C10	C11	H111	110.3°	109.2°
C10	C11	H112	110.3°	109.1°
H101	C10	H102	101.3°	109.7°
H111	C11	H112	100.0°	109.2°
C13	C12	H121	117.9°	110.7°
C13	C12	H122	117.8°	110.7°
C12	C13	C14	98.2°	102.9°
C12	C13	H131	116.6°	110.8°
C12	C13	H132	116.6°	110.7°
H121	C12	H122	92.4°	110.8°
C14	C13	H131	116.6°	110.7°
C14	C13	H132	116.6°	110.7°
C13	C14	C15	101.9°	110.3°
C13	C14	H14	116.5°	110.3°
H131	C13	H132	93.8°	110.7°
C15	C14	H14	116.9°	110.2°
C14	C15	O2	124.1°	120.0°
C14	C15	H15	122.0°	120.0°
O2	C15	H15	114.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	176.4°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	5.8°	0.0°
C1	C2	C3	H3	174.2°	179.9°
C2	C1	C6	C5	3.5°	0.5°
C2	C1	C6	H6	176.5°	179.9°
C2	C1	C7	C9	100.3°	90.0°
C2	C1	C7	H71	25.0°	30.0°
C2	C1	C7	H72	134.5°	150.0°
C6	C1	C2	C3	4.7°	0.3°
C6	C1	C2	H2	175.3°	179.8°
C1	C6	C5	C4	3.4°	0.4°
C1	C6	C5	H6	180.0°	179.6°
C1	C6	C5	H5	176.6°	179.7°
C6	C1	C7	C9	76.4°	90.3°
C6	C1	C7	H71	158.4°	149.8°
C6	C1	C7	H72	48.9°	29.7°
C7	C1	C2	C3	178.3°	180.0°
C7	C1	C2	H2	1.7°	0.1°
C7	C1	C6	C5	179.9°	179.8°
C7	C1	C6	H6	0.1°	0.2°
C1	C7	C9	N1	164.6°	60.0°
C1	C7	C9	H71	125.3°	120.0°
C1	C7	C9	H72	125.3°	120.0°
C1	C7	H71	H72	113.1°	120.0°
C1	C7	C9	C8	49.9°	60.6°
C1	C7	C9	C10	72.6°	179.4°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	5.5°	0.0°
C2	C3	C4	H4	174.5°	179.9°
H2	C2	C3	C4	174.2°	180.0°
H2	C2	C3	H3	5.8°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	4.2°	0.2°
C3	C4	C5	H5	175.8°	180.0°
H3	C3	C4	C5	174.5°	179.9°
H3	C3	C4	H4	5.5°	0.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	176.6°	179.9°
H4	C4	C5	C6	175.8°	179.9°
H4	C4	C5	H5	4.2°	0.1°
H5	C5	C6	H6	3.4°	0.1°
C9	N1	HN11	HN12	125.3°	113.7°
N1	C9	C8	N2	131.9°	97.3°
N1	C9	C8	O1	47.8°	82.7°
N1	C9	C7	C8	114.7°	120.7°
N1	C9	C7	C10	122.8°	120.6°
N1	C9	C7	H71	70.1°	60.0°
N1	C9	C7	H72	39.4°	180.0°
N1	C9	C8	C10	125.5°	119.7°
N1	C9	C10	C11	138.9°	71.6°
N1	C9	C10	H101	95.8°	168.7°
N1	C9	C10	H102	13.6°	48.2°
HN11	N1	C9	C7	180.0°	59.4°
HN11	N1	C9	C8	55.4°	61.2°
HN11	N1	C9	C10	68.4°	180.0°
HN12	N1	C9	C7	54.8°	173.1°
HN12	N1	C9	C8	69.8°	52.5°
HN12	N1	C9	C10	166.4°	66.3°
N3	N2	C8	C14	175.4°	179.4°
N2	N3	C11	C12	125.8°	114.9°
N3	N2	C8	O1	179.2°	169.5°
N3	N2	C8	C9	0.5°	10.5°
N2	N3	C11	C10	25.3°	51.0°
N2	N3	C11	H111	150.5°	171.4°
N2	N3	C11	H112	100.0°	69.3°
N2	N3	C12	C13	51.5°	38.6°
N2	N3	C12	H121	73.7°	156.9°
N2	N3	C12	H122	176.7°	79.7°
N3	N2	C14	C13	9.4°	25.6°
N3	N2	C14	C15	113.6°	144.6°
N3	N2	C14	H14	118.5°	93.3°
C8	N2	N3	C11	10.7°	24.3°
C8	N2	N3	C12	146.8°	139.8°
N2	C8	O1	C9	179.6°	180.0°
N2	C8	C9	C7	107.6°	142.1°
N2	C8	C9	C10	6.4°	22.5°
C8	N2	C14	C13	174.5°	154.9°
C8	N2	C14	C15	70.2°	35.9°
C8	N2	C14	H14	57.7°	86.2°
C14	N2	N3	C11	165.2°	156.2°
C14	N2	N3	C12	29.1°	40.7°
C14	N2	C8	O1	5.4°	9.8°
C14	N2	C8	C9	175.0°	170.2°
N2	C14	C13	C12	39.8°	1.2°
N2	C14	C13	C15	102.8°	119.0°
N2	C14	C13	H14	128.8°	118.9°
N2	C14	C13	H131	165.1°	119.6°
N2	C14	C13	H132	85.5°	117.1°
N2	C14	C15	H14	128.6°	122.2°
N2	C14	C15	O2	42.6°	122.9°
N2	C14	C15	H15	137.4°	57.2°
N3	C11	C10	C9	32.4°	66.1°
N3	C11	C10	H111	125.2°	120.4°
N3	C11	C10	H112	125.2°	120.3°
N3	C11	C10	H101	157.7°	53.6°
N3	C11	C10	H102	92.8°	174.1°
N3	C11	H111	H112	116.1°	119.4°
C11	N3	C12	C13	176.6°	155.9°
C11	N3	C12	H121	58.2°	85.8°
C11	N3	C12	H122	51.3°	37.6°
C12	N3	C11	C10	151.1°	165.8°
C12	N3	C11	H111	83.7°	73.8°
C12	N3	C11	H112	25.8°	45.6°
N3	C12	C13	H121	125.3°	118.3°
N3	C12	C13	H122	125.3°	118.3°
N3	C12	H121	H122	123.5°	123.3°
N3	C12	C13	C14	57.9°	21.0°
N3	C12	C13	H131	176.8°	97.4°
N3	C12	C13	H132	67.3°	139.4°
O1	C8	C9	C7	72.7°	37.9°
O1	C8	C9	C10	173.3°	157.5°
C9	C7	H71	H72	113.0°	120.0°
C7	C9	C8	C10	114.0°	119.7°
C7	C9	C10	C11	102.3°	167.8°
C7	C9	C10	H101	23.0°	48.2°
C7	C9	C10	H102	132.5°	72.3°
H71	C7	C9	C8	175.2°	179.3°
H71	C7	C9	C10	52.7°	60.6°
H72	C7	C9	C8	75.3°	59.4°
H72	C7	C9	C10	162.2°	59.4°
C8	C9	C10	C11	22.4°	48.2°
C8	C9	C10	H101	147.7°	71.5°
C8	C9	C10	H102	102.8°	168.0°
C9	C10	C11	H101	125.3°	119.7°
C9	C10	C11	H102	125.2°	119.8°
C9	C10	H101	H102	114.4°	120.4°
C9	C10	C11	H111	157.6°	173.4°
C9	C10	C11	H112	92.8°	54.2°
C11	C10	H101	H102	114.5°	120.4°
C10	C11	H111	H112	116.2°	119.3°
H101	C10	C11	H111	77.1°	66.8°
H101	C10	C11	H112	32.5°	173.9°
H102	C10	C11	H111	32.4°	53.6°
H102	C10	C11	H112	142.0°	65.6°
C13	C12	H121	H122	123.4°	123.3°
C12	C13	C14	H131	125.3°	118.4°
C12	C13	C14	H132	125.3°	118.4°
C12	C13	H131	H132	122.3°	123.3°
C12	C13	C14	C15	142.5°	120.2°
C12	C13	C14	H14	89.1°	117.7°
H121	C12	C13	C14	67.3°	139.4°
H121	C12	C13	H131	58.0°	21.0°
H121	C12	C13	H132	167.4°	102.3°
H122	C12	C13	C14	176.8°	97.3°
H122	C12	C13	H131	51.5°	144.3°
H122	C12	C13	H132	58.0°	21.1°
C14	C13	H131	H132	122.3°	123.2°
C13	C14	C15	H14	128.1°	122.1°
C13	C14	C15	O2	60.6°	121.4°
C13	C14	C15	H15	119.3°	58.5°
H131	C13	C14	C15	92.2°	121.4°
H131	C13	C14	H14	36.3°	0.7°
H132	C13	C14	C15	17.3°	1.9°
H132	C13	C14	H14	145.7°	123.9°
C14	C15	O2	H15	180.0°	179.9°
H14	C14	C15	O2	171.3°	0.7°
H14	C14	C15	H15	8.8°	179.4°

Definition date:	1999-07-08
Last modified:	2008-10-14
Release status:	OBS
Processing site:	RCSB
Replaced by:	BIC
Derived from:	1A61