EPT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.35Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.48Å
C2	C3	sing	1.38Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.39Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.39Å	1.33Å	Aromatic
C4	O4	sing	1.36Å	1.38Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C7	C8	sing	1.53Å	1.45Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C8	C9	sing	1.53Å	1.53Å
C8	H81	sing	1.09Å	1.12Å
C8	H82	sing	1.09Å	1.12Å
C9	C10	sing	1.53Å	1.56Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.11Å
C10	C11	sing	1.53Å	1.56Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.12Å
C11	C12	sing	1.53Å	1.52Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	C13	sing	1.53Å	1.56Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.12Å
C13	H133	sing	1.09Å	1.11Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.7°	120.1°
C2	C1	C7	120.2°	120.0°
C1	C2	C3	124.3°	120.0°
C1	C2	H2	116.6°	120.0°
C6	C1	C7	121.0°	120.0°
C1	C6	C5	117.3°	120.1°
C1	C6	H6	120.9°	119.9°
C1	C7	C8	108.6°	109.5°
C1	C7	H71	112.5°	109.5°
C1	C7	H72	112.5°	109.5°
C3	C2	H2	119.1°	120.0°
C2	C3	C4	116.9°	120.0°
C2	C3	H3	120.5°	120.0°
C4	C3	H3	122.6°	120.0°
C3	C4	C5	118.9°	119.9°
C3	C4	O4	121.4°	120.1°
C5	C4	O4	119.6°	120.0°
C4	C5	C6	123.8°	119.9°
C4	C5	H5	115.1°	120.0°
C4	O4	HO4	121.4°	106.7°
C6	C5	H5	121.1°	120.1°
C5	C6	H6	121.8°	119.9°
C8	C7	H71	112.5°	109.5°
C8	C7	H72	112.5°	109.5°
C7	C8	C9	101.1°	109.4°
C7	C8	H81	115.4°	109.4°
C7	C8	H82	115.4°	109.4°
H71	C7	H72	97.9°	109.4°
C9	C8	H81	115.4°	109.5°
C9	C8	H82	115.4°	109.5°
C8	C9	C10	112.1°	109.5°
C8	C9	H91	111.2°	109.5°
C8	C9	H92	111.2°	109.5°
H81	C8	H82	95.0°	109.5°
C10	C9	H91	111.2°	109.4°
C10	C9	H92	111.2°	109.5°
C9	C10	C11	112.0°	109.5°
C9	C10	H101	111.3°	109.4°
C9	C10	H102	111.3°	109.5°
H91	C9	H92	99.1°	109.4°
C11	C10	H101	111.3°	109.5°
C11	C10	H102	111.2°	109.5°
C10	C11	C12	110.2°	109.5°
C10	C11	H111	112.0°	109.5°
C10	C11	H112	112.0°	109.5°
H101	C10	H102	99.1°	109.4°
C12	C11	H111	111.9°	109.4°
C12	C11	H112	111.9°	109.4°
C11	C12	C13	108.7°	109.5°
C11	C12	H121	112.5°	109.4°
C11	C12	H122	112.5°	109.4°
H111	C11	H112	98.4°	109.4°
C13	C12	H121	112.5°	109.5°
C13	C12	H122	112.5°	109.5°
C12	C13	H131	108.7°	109.4°
C12	C13	H132	112.4°	109.5°
C12	C13	H133	112.5°	109.5°
H121	C12	H122	97.9°	109.4°
H131	C13	H132	112.5°	109.4°
H131	C13	H133	112.6°	109.5°
H132	C13	H133	98.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	176.3°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	3.0°	0.0°
C1	C2	C3	H3	177.0°	179.9°
C2	C1	C6	C5	2.5°	0.5°
C2	C1	C6	H6	177.5°	180.0°
C2	C1	C7	C8	165.4°	90.0°
C2	C1	C7	H71	40.2°	30.0°
C2	C1	C7	H72	69.3°	149.9°
C6	C1	C2	C3	2.5°	0.3°
C6	C1	C2	H2	177.5°	179.7°
C1	C6	C5	C4	3.6°	0.5°
C1	C6	C5	H6	180.0°	179.6°
C1	C6	C5	H5	176.4°	179.7°
C6	C1	C7	C8	18.3°	90.3°
C6	C1	C7	H71	143.6°	149.8°
C6	C1	C7	H72	107.0°	29.8°
C7	C1	C2	C3	178.8°	180.0°
C7	C1	C2	H2	1.2°	0.0°
C7	C1	C6	C5	178.8°	179.7°
C7	C1	C6	H6	1.2°	0.2°
C1	C7	C8	H71	125.2°	120.0°
C1	C7	C8	H72	125.3°	120.1°
C1	C7	H71	H72	118.4°	120.0°
C1	C7	C8	C9	170.4°	180.0°
C1	C7	C8	H81	45.2°	60.0°
C1	C7	C8	H82	64.3°	60.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	3.8°	0.0°
C2	C3	C4	O4	179.5°	180.0°
H2	C2	C3	C4	177.0°	180.0°
H2	C2	C3	H3	3.0°	0.1°
C3	C4	C5	O4	176.8°	180.0°
C3	C4	C5	C6	4.2°	0.2°
C3	C4	C5	H5	175.8°	180.0°
C3	C4	O4	HO4	180.0°	90.0°
H3	C3	C4	C5	176.3°	179.9°
H3	C3	C4	O4	0.5°	0.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	H6	176.4°	180.0°
C5	C4	O4	HO4	3.2°	90.0°
O4	C4	C5	C6	178.9°	179.8°
O4	C4	C5	H5	1.0°	0.0°
H5	C5	C6	H6	3.6°	0.2°
C8	C7	H71	H72	118.5°	120.0°
C7	C8	C9	H81	125.3°	119.9°
C7	C8	C9	H82	125.3°	120.0°
C7	C8	H81	H82	121.2°	120.0°
C7	C8	C9	C10	177.9°	180.0°
C7	C8	C9	H91	52.7°	60.0°
C7	C8	C9	H92	56.8°	60.0°
H71	C7	C8	C9	64.3°	60.0°
H71	C7	C8	H81	170.4°	180.0°
H71	C7	C8	H82	61.0°	60.0°
H72	C7	C8	C9	45.2°	59.9°
H72	C7	C8	H81	80.1°	60.1°
H72	C7	C8	H82	170.5°	179.9°
C9	C8	H81	H82	121.3°	120.1°
C8	C9	C10	H91	125.3°	120.0°
C8	C9	C10	H92	125.2°	120.1°
C8	C9	H91	H92	117.1°	120.1°
C8	C9	C10	C11	25.7°	180.0°
C8	C9	C10	H101	150.9°	60.0°
C8	C9	C10	H102	99.5°	59.9°
H81	C8	C9	C10	56.8°	60.1°
H81	C8	C9	H91	177.9°	180.0°
H81	C8	C9	H92	68.5°	60.0°
H82	C8	C9	C10	52.7°	60.0°
H82	C8	C9	H91	72.6°	59.9°
H82	C8	C9	H92	177.9°	179.9°
C10	C9	H91	H92	117.1°	120.0°
C9	C10	C11	H101	125.3°	119.9°
C9	C10	C11	H102	125.2°	120.1°
C9	C10	H101	H102	117.2°	120.0°
C9	C10	C11	C12	153.2°	180.0°
C9	C10	C11	H111	81.6°	60.0°
C9	C10	C11	H112	27.9°	59.9°
H91	C9	C10	C11	99.6°	60.0°
H91	C9	C10	H101	25.7°	180.0°
H91	C9	C10	H102	135.2°	60.1°
H92	C9	C10	C11	150.9°	59.9°
H92	C9	C10	H101	83.8°	60.1°
H92	C9	C10	H102	25.7°	180.0°
C11	C10	H101	H102	117.1°	120.0°
C10	C11	C12	H111	125.3°	120.0°
C10	C11	C12	H112	125.3°	120.1°
C10	C11	H111	H112	117.9°	120.0°
C10	C11	C12	C13	135.1°	180.0°
C10	C11	C12	H121	9.7°	60.0°
C10	C11	C12	H122	99.7°	59.9°
H101	C10	C11	C12	27.9°	60.0°
H101	C10	C11	H111	153.2°	180.0°
H101	C10	C11	H112	97.4°	60.0°
H102	C10	C11	C12	81.6°	60.0°
H102	C10	C11	H111	43.7°	60.0°
H102	C10	C11	H112	153.1°	180.0°
C12	C11	H111	H112	117.8°	119.9°
C11	C12	C13	H121	125.3°	120.0°
C11	C12	C13	H122	125.2°	120.0°
C11	C12	H121	H122	118.4°	119.9°
C11	C12	C13	H131	179.9°	180.0°
C11	C12	C13	H132	54.7°	60.1°
C11	C12	C13	H133	54.7°	60.0°
H111	C11	C12	C13	99.7°	59.9°
H111	C11	C12	H121	135.0°	180.0°
H111	C11	C12	H122	25.6°	60.1°
H112	C11	C12	C13	9.7°	60.0°
H112	C11	C12	H121	115.6°	60.1°
H112	C11	C12	H122	135.0°	180.0°
C13	C12	H121	H122	118.4°	120.0°
C12	C13	H131	H132	125.2°	119.9°
C12	C13	H131	H133	125.3°	120.0°
C12	C13	H132	H133	118.4°	120.1°
H121	C12	C13	H131	54.8°	60.0°
H121	C12	C13	H132	180.0°	60.0°
H121	C12	C13	H133	70.6°	180.0°
H122	C12	C13	H131	54.7°	60.0°
H122	C12	C13	H132	70.5°	180.0°
H122	C12	C13	H133	180.0°	60.0°
H131	C13	H132	H133	118.5°	120.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1AHZ