TPM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.38Å	Aromatic
C1	N1	sing	1.40Å	1.37Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	HC21	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	HC31	sing	1.08Å	1.10Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C5	HC51	sing	1.08Å	1.10Å
C6	HC61	sing	1.08Å	1.10Å
C4	C7	sing	1.51Å	1.51Å
C7	N2	sing	1.46Å	1.46Å
C7	HC71	sing	1.09Å	1.11Å
C7	HC72	sing	1.09Å	1.11Å
N1	HN11	sing	0.97Å	1.02Å
N1	HN12	sing	0.97Å	1.02Å
N2	C8	sing	1.37Å	1.38Å
N2	HN21	sing	0.97Å	1.02Å
C8	N3	doub	1.28Å	1.37Å
C8	C9	sing	1.50Å	1.51Å
N3	C12	sing	1.46Å	1.47Å
N3	HN31	sing	0.97Å	1.02Å
C9	C10	sing	1.53Å	1.53Å
C9	HC91	sing	1.09Å	1.11Å
C9	HC92	sing	1.09Å	1.12Å
C10	C11	sing	1.53Å	1.49Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C11	C12	sing	1.53Å	1.53Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.12Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.9°	119.9°
C2	C1	N1	120.4°	120.1°
C1	C2	C3	119.6°	119.9°
C1	C2	HC21	119.7°	120.1°
C6	C1	N1	119.7°	120.0°
C1	C6	C5	120.1°	119.9°
C1	C6	HC61	119.5°	120.1°
C1	N1	HN11	120.5°	120.0°
C1	N1	HN12	108.3°	120.0°
C3	C2	HC21	120.7°	120.0°
C2	C3	C4	121.1°	120.0°
C2	C3	HC31	119.7°	120.0°
C4	C3	HC31	119.3°	120.0°
C3	C4	C5	118.1°	120.2°
C3	C4	C7	121.0°	119.9°
C6	C5	C4	121.2°	120.1°
C6	C5	HC51	119.4°	119.9°
C5	C6	HC61	120.4°	120.0°
C4	C5	HC51	119.4°	120.0°
C5	C4	C7	120.8°	119.9°
C4	C7	N2	114.3°	109.5°
C4	C7	HC71	110.4°	109.4°
C4	C7	HC72	110.4°	109.4°
N2	C7	HC71	110.4°	109.5°
N2	C7	HC72	110.4°	109.5°
C7	N2	C8	118.7°	119.9°
C7	N2	HN21	108.9°	120.0°
HC71	C7	HC72	99.9°	109.5°
HN11	N1	HN12	108.2°	120.0°
C8	N2	HN21	108.9°	120.0°
N2	C8	N3	116.4°	117.9°
N2	C8	C9	122.5°	117.8°
N3	C8	C9	121.0°	124.3°
C8	N3	C12	118.9°	125.0°
C8	N3	HN31	117.1°	117.5°
C8	C9	C10	110.5°	109.8°
C8	C9	HC91	111.8°	109.7°
C8	C9	HC92	111.8°	109.1°
C12	N3	HN31	124.1°	117.5°
N3	C12	C11	114.9°	110.5°
N3	C12	H121	110.2°	109.3°
N3	C12	H122	110.2°	109.3°
C10	C9	HC91	111.9°	109.4°
C10	C9	HC92	111.9°	109.4°
C9	C10	C11	110.3°	108.1°
C9	C10	H101	111.9°	109.9°
C9	C10	H102	111.9°	109.6°
HC91	C9	HC92	98.5°	109.4°
C11	C10	H101	111.9°	109.7°
C11	C10	H102	111.9°	109.8°
C10	C11	C12	111.7°	108.4°
C10	C11	H111	111.4°	109.7°
C10	C11	H112	111.4°	109.6°
H101	C10	H102	98.6°	109.7°
C12	C11	H111	111.4°	109.7°
C12	C11	H112	111.4°	109.6°
C11	C12	H121	110.2°	109.2°
C11	C12	H122	110.3°	109.2°
H111	C11	H112	99.0°	109.7°
H121	C12	H122	100.0°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	N1	178.8°	179.7°
C1	C2	C3	HC21	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	HC31	179.6°	180.0°
C2	C1	C6	C5	0.1°	0.5°
C2	C1	C6	HC61	179.9°	180.0°
C2	C1	N1	HN11	180.0°	0.0°
C2	C1	N1	HN12	54.7°	179.7°
C6	C1	C2	C3	0.0°	0.2°
C6	C1	C2	HC21	180.0°	179.8°
C1	C6	C5	HC61	180.0°	179.5°
C1	C6	C5	C4	0.2°	0.5°
C1	C6	C5	HC51	179.8°	179.8°
C6	C1	N1	HN11	1.2°	179.8°
C6	C1	N1	HN12	124.1°	0.5°
N1	C1	C2	C3	178.8°	180.0°
N1	C1	C2	HC21	1.2°	0.0°
N1	C1	C6	C5	178.7°	179.7°
N1	C1	C6	HC61	1.2°	0.2°
C1	N1	HN11	HN12	125.3°	179.7°
C2	C3	C4	HC31	180.0°	180.0°
C2	C3	C4	C5	0.7°	0.0°
C2	C3	C4	C7	176.5°	180.0°
HC21	C2	C3	C4	179.6°	180.0°
HC21	C2	C3	HC31	0.4°	0.0°
C3	C4	C5	C6	0.6°	0.3°
C3	C4	C5	C7	177.2°	180.0°
C3	C4	C5	HC51	179.4°	180.0°
C3	C4	C7	N2	118.3°	90.0°
C3	C4	C7	HC71	6.9°	150.0°
C3	C4	C7	HC72	116.4°	30.0°
HC31	C3	C4	C5	179.3°	180.0°
HC31	C3	C4	C7	3.5°	0.0°
C6	C5	C4	HC51	180.0°	179.7°
C6	C5	C4	C7	176.6°	179.7°
C4	C5	C6	HC61	179.7°	180.0°
C5	C4	C7	N2	58.8°	90.0°
C5	C4	C7	HC71	175.9°	30.0°
C5	C4	C7	HC72	66.5°	150.0°
HC51	C5	C6	HC61	0.2°	0.3°
HC51	C5	C4	C7	3.4°	0.0°
C4	C7	N2	HC71	125.2°	120.0°
C4	C7	N2	HC72	125.2°	120.0°
C4	C7	HC71	HC72	116.2°	119.9°
C4	C7	N2	C8	138.1°	180.0°
C4	C7	N2	HN21	96.6°	0.0°
N2	C7	HC71	HC72	116.3°	120.1°
C7	N2	C8	HN21	125.3°	180.0°
C7	N2	C8	N3	167.2°	0.0°
C7	N2	C8	C9	11.9°	179.7°
HC71	C7	N2	C8	96.7°	60.0°
HC71	C7	N2	HN21	28.6°	120.0°
HC72	C7	N2	C8	12.9°	60.0°
HC72	C7	N2	HN21	138.2°	120.0°
N2	C8	N3	C9	179.1°	179.7°
N2	C8	N3	C12	147.6°	179.4°
N2	C8	N3	HN31	32.3°	0.6°
N2	C8	C9	C10	174.9°	163.5°
N2	C8	C9	HC91	49.6°	76.2°
N2	C8	C9	HC92	59.8°	43.6°
HN21	N2	C8	N3	41.9°	180.0°
HN21	N2	C8	C9	137.2°	0.3°
C8	N3	C12	HN31	179.9°	180.0°
N3	C8	C9	C10	4.2°	16.8°
N3	C8	C9	HC91	129.5°	103.4°
N3	C8	C9	HC92	121.1°	136.7°
C8	N3	C12	C11	23.1°	17.8°
C8	N3	C12	H121	102.1°	102.4°
C8	N3	C12	H122	148.4°	138.0°
C9	C8	N3	C12	33.3°	0.9°
C9	C8	N3	HN31	146.8°	179.1°
C8	C9	C10	HC91	125.2°	120.4°
C8	C9	C10	HC92	125.3°	119.7°
C8	C9	HC91	HC92	117.7°	119.7°
C8	C9	C10	C11	49.7°	48.2°
C8	C9	C10	H101	75.6°	71.5°
C8	C9	C10	H102	174.9°	167.8°
N3	C12	C11	C10	23.0°	49.6°
N3	C12	C11	H121	125.2°	120.3°
N3	C12	C11	H122	125.3°	120.3°
N3	C12	C11	H111	148.3°	169.4°
N3	C12	C11	H112	102.2°	70.0°
N3	C12	H121	H122	116.0°	119.6°
HN31	N3	C12	C11	157.0°	162.2°
HN31	N3	C12	H121	77.8°	77.6°
HN31	N3	C12	H122	31.7°	42.0°
C10	C9	HC91	HC92	117.8°	119.8°
C9	C10	C11	H101	125.2°	119.8°
C9	C10	C11	H102	125.2°	119.5°
C9	C10	H101	H102	117.8°	120.6°
C9	C10	C11	C12	59.0°	66.3°
C9	C10	C11	H111	175.7°	174.0°
C9	C10	C11	H112	66.3°	53.4°
HC91	C9	C10	C11	174.9°	72.2°
HC91	C9	C10	H101	49.7°	168.1°
HC91	C9	C10	H102	59.8°	47.4°
HC92	C9	C10	C11	75.6°	168.0°
HC92	C9	C10	H101	159.2°	48.3°
HC92	C9	C10	H102	49.6°	72.4°
C11	C10	H101	H102	117.9°	120.6°
C10	C11	C12	H111	125.3°	119.8°
C10	C11	C12	H112	125.2°	119.7°
C10	C11	H111	H112	117.3°	120.5°
C10	C11	C12	H121	148.3°	70.7°
C10	C11	C12	H122	102.3°	169.9°
H101	C10	C11	C12	66.3°	53.6°
H101	C10	C11	H111	59.0°	66.2°
H101	C10	C11	H112	168.5°	173.2°
H102	C10	C11	C12	175.8°	174.2°
H102	C10	C11	H111	50.5°	54.4°
H102	C10	C11	H112	59.0°	66.1°
C12	C11	H111	H112	117.3°	120.5°
C11	C12	H121	H122	116.1°	119.4°
H111	C11	C12	H121	86.5°	49.1°
H111	C11	C12	H122	23.0°	70.3°
H112	C11	C12	H121	23.0°	169.7°
H112	C11	C12	H122	132.5°	50.2°

Definition date:	2000-06-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1F3D