E09

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.49Å	1.54Å
C1	C5	doub	1.35Å	1.37Å
C1	N1	sing	1.38Å	1.48Å
C2	C3	sing	1.48Å	1.49Å
C2	O8	doub	1.21Å	1.24Å
C3	C4	doub	1.39Å	1.46Å	Aromatic
C3	C17	sing	1.41Å	1.48Å	Aromatic
C4	C6	sing	1.47Å	1.50Å
C4	N19	sing	1.36Å	1.47Å	Aromatic
C5	C6	sing	1.46Å	1.49Å
C5	H51	sing	1.08Å	1.10Å
C6	O9	doub	1.22Å	1.22Å
N1	C11	sing	1.47Å	1.49Å
N1	C12	sing	1.46Å	1.50Å
C11	C12	sing	1.53Å	1.45Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.11Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
C17	C18	doub	1.35Å	1.37Å	Aromatic
C17	C20	sing	1.51Å	1.52Å
C18	N19	sing	1.36Å	1.48Å	Aromatic
C18	C25	sing	1.51Å	1.48Å
N19	C31	sing	1.46Å	1.47Å
C20	O21	sing	1.43Å	1.43Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.11Å
O21	H21	sing	0.97Å	0.95Å
C25	C26	sing	1.53Å	1.34Å
C25	H251	sing	1.09Å	1.12Å
C25	H252	sing	1.09Å	1.11Å
C26	C7	sing	1.53Å	1.51Å
C26	H261	sing	1.09Å	1.11Å
C26	H262	sing	1.09Å	1.11Å
C7	O1	sing	1.43Å	1.43Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
C31	H311	sing	1.09Å	1.11Å
C31	H312	sing	1.09Å	1.12Å
C31	H313	sing	1.09Å	1.11Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	120.6°	120.2°
C2	C1	N1	120.8°	119.9°
C1	C2	C3	117.0°	119.6°
C1	C2	O8	122.3°	120.2°
C5	C1	N1	118.6°	119.9°
C1	C5	C6	124.2°	120.7°
C1	C5	H51	113.6°	119.6°
C1	N1	C11	118.8°	148.5°
C1	N1	C12	113.6°	148.5°
C3	C2	O8	120.7°	120.3°
C2	C3	C4	120.8°	119.7°
C2	C3	C17	131.4°	133.4°
C4	C3	C17	107.8°	106.9°
C3	C4	C6	120.8°	119.6°
C3	C4	N19	106.1°	107.5°
C3	C17	C18	109.5°	107.4°
C3	C17	C20	123.9°	126.3°
C6	C4	N19	133.2°	132.9°
C4	C6	C5	116.7°	120.2°
C4	C6	O9	124.1°	119.9°
C4	N19	C18	107.7°	109.1°
C4	N19	C31	125.4°	125.5°
C6	C5	H51	122.2°	119.6°
C5	C6	O9	119.2°	119.9°
C11	N1	C12	58.2°	62.9°
N1	C11	C12	61.3°	58.5°
N1	C11	H111	134.3°	117.7°
N1	C11	H112	134.3°	117.7°
N1	C12	C11	60.5°	58.5°
N1	C12	H121	134.7°	117.6°
N1	C12	H122	134.8°	117.7°
C12	C11	H111	134.3°	117.8°
C12	C11	H112	134.2°	117.5°
C11	C12	H121	134.7°	117.6°
C11	C12	H122	134.7°	117.7°
H111	C11	H112	71.6°	115.7°
H121	C12	H122	70.9°	115.7°
C18	C17	C20	126.6°	126.2°
C17	C18	N19	108.9°	109.0°
C17	C18	C25	127.9°	125.5°
C17	C20	O21	111.8°	109.5°
C17	C20	H201	111.3°	109.5°
C17	C20	H202	111.3°	109.5°
N19	C18	C25	123.2°	125.4°
C18	N19	C31	126.9°	125.4°
C18	C25	C26	124.9°	109.5°
C18	C25	H251	106.7°	109.5°
C18	C25	H252	106.7°	109.5°
N19	C31	H311	125.4°	109.5°
N19	C31	H312	106.6°	109.5°
N19	C31	H313	106.6°	109.5°
O21	C20	H201	111.3°	109.4°
O21	C20	H202	111.4°	109.5°
C20	O21	H21	111.8°	106.8°
H201	C20	H202	99.0°	109.5°
C26	C25	H251	106.8°	109.5°
C26	C25	H252	106.8°	109.5°
C25	C26	C7	121.2°	109.5°
C25	C26	H261	107.9°	109.5°
C25	C26	H262	108.0°	109.5°
H251	C25	H252	102.8°	109.4°
C7	C26	H261	108.0°	109.4°
C7	C26	H262	108.0°	109.5°
C26	C7	O1	110.4°	109.5°
C26	C7	H71	111.8°	109.5°
C26	C7	H72	111.9°	109.5°
H261	C26	H262	101.9°	109.4°
O1	C7	H71	111.9°	109.4°
O1	C7	H72	111.9°	109.4°
C7	O1	HO1	110.4°	106.8°
H71	C7	H72	98.5°	109.5°
H311	C31	H312	106.6°	109.4°
H311	C31	H313	106.7°	109.4°
H312	C31	H313	102.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	N1	179.6°	179.9°
C1	C2	C3	O8	179.9°	180.0°
C1	C2	C3	C4	0.0°	0.4°
C1	C2	C3	C17	179.9°	180.0°
C2	C1	C5	C6	0.1°	0.0°
C2	C1	C5	H51	179.9°	180.0°
C2	C1	N1	C11	53.7°	180.0°
C2	C1	N1	C12	119.2°	0.5°
C5	C1	C2	C3	0.0°	0.1°
C5	C1	C2	O8	179.9°	180.0°
C1	C5	C6	C4	0.1°	0.3°
C1	C5	C6	H51	180.0°	180.0°
C1	C5	C6	O9	179.9°	179.9°
C5	C1	N1	C11	126.6°	0.0°
C5	C1	N1	C12	61.1°	179.6°
N1	C1	C2	C3	179.6°	180.0°
N1	C1	C2	O8	0.3°	0.0°
N1	C1	C5	C6	179.7°	180.0°
N1	C1	C5	H51	0.3°	0.0°
C1	N1	C11	C12	101.4°	179.7°
C1	N1	C11	H111	23.9°	73.1°
C1	N1	C11	H112	133.4°	72.9°
C1	N1	C12	H121	124.4°	72.7°
C1	N1	C12	H122	14.9°	73.2°
C2	C3	C4	C17	179.9°	179.7°
C2	C3	C4	C6	0.0°	0.6°
C2	C3	C4	N19	179.9°	179.8°
C2	C3	C17	C18	179.8°	180.0°
C2	C3	C17	C20	0.3°	0.1°
O8	C2	C3	C4	180.0°	179.7°
O8	C2	C3	C17	0.1°	0.0°
C3	C4	C6	N19	179.8°	179.0°
C3	C4	C6	C5	0.1°	0.6°
C3	C4	C6	O9	179.9°	179.7°
C4	C3	C17	C18	0.3°	0.3°
C4	C3	C17	C20	179.6°	179.7°
C3	C4	N19	C18	0.1°	0.5°
C3	C4	N19	C31	179.9°	179.9°
C17	C3	C4	C6	179.9°	179.7°
C17	C3	C4	N19	0.2°	0.5°
C3	C17	C18	C20	180.0°	180.0°
C3	C17	C18	N19	0.3°	0.0°
C3	C17	C18	C25	179.7°	180.0°
C3	C17	C20	O21	60.2°	90.0°
C3	C17	C20	H201	65.1°	30.0°
C3	C17	C20	H202	174.5°	150.0°
C4	C6	C5	O9	180.0°	179.8°
C4	C6	C5	H51	179.9°	179.7°
C6	C4	N19	C18	179.9°	179.5°
C6	C4	N19	C31	0.1°	0.8°
N19	C4	C6	C5	179.9°	179.5°
N19	C4	C6	O9	0.1°	0.7°
C4	N19	C18	C17	0.2°	0.3°
C4	N19	C18	C31	179.9°	179.7°
C4	N19	C18	C25	179.8°	179.7°
C4	N19	C31	H311	180.0°	90.3°
C4	N19	C31	H312	54.7°	29.6°
C4	N19	C31	H313	54.7°	149.7°
H51	C5	C6	O9	0.1°	0.1°
N1	C11	C12	H111	125.3°	107.0°
N1	C11	C12	H112	125.3°	107.2°
N1	C11	H111	H112	134.7°	146.6°
C11	N1	C12	H121	125.2°	107.0°
C11	N1	C12	H122	125.3°	107.1°
N1	C12	H121	H122	134.9°	146.5°
C12	C11	H111	H112	134.6°	146.4°
C11	C12	H121	H122	134.8°	146.5°
H111	C11	C12	H121	109.4°	145.9°
H111	C11	C12	H122	0.0°	0.1°
H112	C11	C12	H121	0.0°	0.1°
H112	C11	C12	H122	109.4°	145.7°
C17	C18	N19	C25	180.0°	180.0°
C17	C18	N19	C31	179.9°	180.0°
C18	C17	C20	O21	119.8°	90.0°
C18	C17	C20	H201	115.0°	150.0°
C18	C17	C20	H202	5.5°	30.0°
C17	C18	C25	C26	87.2°	90.0°
C17	C18	C25	H251	38.1°	30.0°
C17	C18	C25	H252	147.5°	150.0°
C20	C17	C18	N19	179.7°	180.0°
C20	C17	C18	C25	0.3°	0.0°
C17	C20	O21	H201	125.2°	120.0°
C17	C20	O21	H202	125.3°	120.1°
C17	C20	H201	H202	117.2°	120.1°
C17	C20	O21	H21	180.0°	180.0°
N19	C18	C25	C26	92.8°	90.0°
N19	C18	C25	H251	141.9°	149.9°
N19	C18	C25	H252	32.5°	30.0°
C18	N19	C31	H311	0.0°	90.0°
C18	N19	C31	H312	125.2°	150.0°
C18	N19	C31	H313	125.4°	29.9°
C25	C18	N19	C31	0.1°	0.0°
C18	C25	C26	H251	125.3°	120.0°
C18	C25	C26	H252	125.3°	120.0°
C18	C25	H251	H252	112.1°	120.0°
C18	C25	C26	C7	156.1°	180.0°
C18	C25	C26	H261	78.6°	60.0°
C18	C25	C26	H262	30.9°	60.0°
N19	C31	H311	H312	125.2°	120.0°
N19	C31	H311	H313	125.3°	120.0°
N19	C31	H312	H313	112.0°	120.1°
O21	C20	H201	H202	117.3°	120.0°
H201	C20	O21	H21	54.7°	60.0°
H202	C20	O21	H21	54.8°	59.9°
C26	C25	H251	H252	112.2°	120.0°
C25	C26	C7	H261	125.2°	120.0°
C25	C26	C7	H262	125.2°	120.0°
C25	C26	H261	H262	113.6°	120.0°
C25	C26	C7	O1	167.7°	180.0°
C25	C26	C7	H71	66.9°	60.1°
C25	C26	C7	H72	42.5°	60.0°
H251	C25	C26	C7	30.9°	60.0°
H251	C25	C26	H261	156.1°	180.0°
H251	C25	C26	H262	94.4°	60.0°
H252	C25	C26	C7	78.6°	60.0°
H252	C25	C26	H261	46.7°	60.0°
H252	C25	C26	H262	156.1°	180.0°
C7	C26	H261	H262	113.7°	120.0°
C26	C7	O1	H71	125.3°	120.0°
C26	C7	O1	H72	125.3°	120.0°
C26	C7	H71	H72	117.7°	120.1°
C26	C7	O1	HO1	180.0°	180.0°
H261	C26	C7	O1	42.5°	60.0°
H261	C26	C7	H71	167.9°	179.9°
H261	C26	C7	H72	82.7°	60.0°
H262	C26	C7	O1	67.0°	60.0°
H262	C26	C7	H71	58.3°	59.9°
H262	C26	C7	H72	167.7°	180.0°
O1	C7	H71	H72	117.8°	119.9°
H71	C7	O1	HO1	54.7°	60.0°
H72	C7	O1	HO1	54.7°	60.0°
H311	C31	H312	H313	112.1°	119.9°

Definition date:	2000-07-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1GG5