3C3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N16	C8	sing	1.38Å	1.35Å
N16	H161	sing	0.97Å	1.00Å
N16	H162	sing	0.97Å	1.00Å
C8	N10	sing	1.38Å	1.33Å
C8	C4	doub	1.35Å	1.40Å
N10	O14	sing	1.42Å	1.42Å
N10	H10	sing	0.97Å	1.00Å
O14	N12	sing	1.42Å	1.44Å
N12	C4	sing	1.42Å	1.34Å
N12	H12	sing	0.97Å	1.00Å
C4	C1	sing	1.46Å	1.39Å
C1	N3	doub	1.32Å	1.33Å	Aromatic
C1	N7	sing	1.37Å	1.34Å	Aromatic
N3	C2	sing	1.34Å	1.33Å	Aromatic
N7	C18	sing	1.47Å	1.49Å
N7	N5	sing	1.40Å	1.24Å	Aromatic
C18	C19	sing	1.53Å	1.53Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C19	C20	sing	1.53Å	1.54Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C20	H203	sing	1.09Å	1.10Å
N5	C2	doub	1.32Å	1.34Å	Aromatic
C2	C6	sing	1.47Å	1.39Å
C6	N13	sing	1.42Å	1.34Å
C6	C9	doub	1.35Å	1.40Å
N13	O15	sing	1.42Å	1.42Å
N13	H13	sing	0.97Å	1.00Å
O15	N11	sing	1.42Å	1.41Å
N11	C9	sing	1.39Å	1.33Å
N11	H11	sing	0.97Å	1.00Å
C9	N17	sing	1.39Å	1.34Å
N17	H171	sing	0.97Å	1.00Å
N17	H172	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N16	H161	109.5°	120.0°
C8	N16	H162	109.5°	120.0°
N16	C8	N10	124.4°	125.2°
N16	C8	C4	125.5°	125.2°
H161	N16	H162	109.4°	120.0°
N10	C8	C4	110.1°	109.6°
C8	N10	O14	106.7°	108.1°
C8	N10	H10	110.4°	125.9°
C8	C4	N12	109.5°	108.8°
C8	C4	C1	120.9°	125.6°
O14	N10	H10	110.4°	125.9°
N10	O14	N12	107.4°	106.6°
O14	N12	C4	106.3°	106.9°
O14	N12	H12	110.5°	126.5°
C4	N12	H12	110.5°	126.6°
N12	C4	C1	129.5°	125.6°
C4	C1	N3	125.0°	126.2°
C4	C1	N7	128.7°	126.1°
N3	C1	N7	106.3°	107.7°
C1	N3	C2	106.6°	109.6°
C1	N7	C18	124.9°	126.8°
C1	N7	N5	110.9°	106.4°
N3	C2	N5	108.2°	109.1°
N3	C2	C6	124.0°	125.5°
C18	N7	N5	124.1°	126.8°
N7	C18	C19	110.7°	109.5°
N7	C18	H181	108.8°	109.5°
N7	C18	H182	109.1°	109.5°
N7	N5	C2	107.9°	107.1°
C19	C18	H181	108.8°	109.5°
C19	C18	H182	109.1°	109.5°
C18	C19	C20	111.8°	109.5°
C18	C19	H191	108.2°	109.5°
C18	C19	H192	108.7°	109.5°
H181	C18	H182	110.4°	109.5°
C20	C19	H191	108.2°	109.5°
C20	C19	H192	108.7°	109.5°
C19	C20	H201	109.5°	109.4°
C19	C20	H202	109.5°	109.4°
C19	C20	H203	109.5°	109.5°
H191	C19	H192	111.3°	109.4°
H201	C20	H202	109.4°	109.5°
H201	C20	H203	109.5°	109.5°
H202	C20	H203	109.5°	109.5°
N5	C2	C6	127.7°	125.4°
C2	C6	N13	126.4°	125.6°
C2	C6	C9	124.8°	125.5°
N13	C6	C9	108.7°	108.9°
C6	N13	O15	106.9°	107.0°
C6	N13	H13	110.3°	126.5°
C6	C9	N11	110.0°	109.6°
C6	C9	N17	127.0°	125.2°
O15	N13	H13	110.3°	126.5°
N13	O15	N11	107.4°	106.4°
O15	N11	C9	106.9°	108.0°
O15	N11	H11	110.3°	126.0°
C9	N11	H11	110.3°	126.0°
N11	C9	N17	123.0°	125.2°
C9	N17	H171	109.5°	120.0°
C9	N17	H172	109.5°	120.0°
H171	N17	H172	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	N16	H161	H162	120.0°	180.0°
N16	C8	N10	C4	179.6°	180.0°
N16	C8	N10	O14	179.8°	180.0°
N16	C8	N10	H10	59.8°	0.0°
N16	C8	C4	N12	179.5°	179.7°
N16	C8	C4	C1	2.3°	0.0°
H161	N16	C8	N10	0.1°	180.0°
H161	N16	C8	C4	179.6°	0.0°
H162	N16	C8	N10	120.1°	0.0°
H162	N16	C8	C4	60.4°	180.0°
C8	N10	O14	H10	120.0°	180.0°
C8	N10	O14	N12	0.5°	0.3°
N10	C8	C4	N12	1.0°	0.3°
N10	C8	C4	C1	178.2°	180.0°
C4	C8	N10	O14	0.3°	0.0°
C4	C8	N10	H10	119.7°	180.0°
C8	C4	N12	O14	1.2°	0.5°
C8	C4	N12	C1	176.9°	179.7°
C8	C4	N12	H12	121.2°	180.0°
C8	C4	C1	N3	11.6°	40.0°
C8	C4	C1	N7	165.4°	139.5°
N10	O14	N12	C4	1.1°	0.4°
N10	O14	N12	H12	121.0°	180.0°
H10	N10	O14	N12	120.5°	179.7°
O14	N12	C4	H12	120.0°	179.6°
O14	N12	C4	C1	178.1°	179.8°
N12	C4	C1	N3	171.9°	139.7°
N12	C4	C1	N7	11.1°	40.8°
H12	N12	C4	C1	61.9°	0.2°
C4	C1	N3	N7	177.6°	179.6°
C4	C1	N3	C2	178.5°	179.9°
C4	C1	N7	C18	1.5°	0.3°
C4	C1	N7	N5	178.9°	180.0°
N3	C1	N7	C18	178.9°	179.9°
N3	C1	N7	N5	1.5°	0.4°
C1	N3	C2	N5	0.1°	0.3°
C1	N3	C2	C6	178.6°	179.8°
N7	C1	N3	C2	0.9°	0.5°
C1	N7	C18	N5	179.5°	179.6°
C1	N7	C18	C19	164.2°	90.3°
C1	N7	C18	H181	76.3°	149.7°
C1	N7	C18	H182	44.2°	29.7°
C1	N7	N5	C2	1.4°	0.2°
N3	C2	N5	N7	0.8°	0.0°
N3	C2	N5	C6	178.6°	179.9°
N3	C2	C6	N13	10.8°	179.7°
N3	C2	C6	C9	168.0°	0.1°
N7	C18	C19	H181	119.5°	120.0°
N7	C18	C19	H182	120.0°	120.0°
N7	C18	H181	H182	119.7°	120.0°
N7	C18	C19	C20	157.2°	180.0°
N7	C18	C19	H191	83.8°	60.0°
N7	C18	C19	H192	37.2°	60.0°
C18	N7	N5	C2	179.0°	179.9°
N5	N7	C18	C19	15.4°	90.0°
N5	N7	C18	H181	104.1°	29.9°
N5	N7	C18	H182	135.4°	150.0°
N7	N5	C2	C6	179.4°	179.9°
C19	C18	H181	H182	119.7°	120.0°
C18	C19	C20	H191	119.0°	120.0°
C18	C19	C20	H192	120.0°	120.0°
C18	C19	H191	H192	119.4°	120.0°
C18	C19	C20	H201	170.9°	180.0°
C18	C19	C20	H202	51.0°	60.0°
C18	C19	C20	H203	69.0°	60.0°
H181	C18	C19	C20	37.7°	60.0°
H181	C18	C19	H191	156.7°	180.0°
H181	C18	C19	H192	82.3°	60.0°
H182	C18	C19	C20	82.8°	60.0°
H182	C18	C19	H191	36.2°	60.0°
H182	C18	C19	H192	157.2°	180.0°
C20	C19	H191	H192	119.3°	120.0°
C19	C20	H201	H202	120.0°	120.0°
C19	C20	H201	H203	120.0°	120.0°
C19	C20	H202	H203	120.0°	120.0°
H191	C19	C20	H201	70.1°	60.0°
H191	C19	C20	H202	170.0°	60.0°
H191	C19	C20	H203	50.0°	180.0°
H192	C19	C20	H201	50.9°	60.0°
H192	C19	C20	H202	69.0°	180.0°
H192	C19	C20	H203	171.0°	60.0°
H201	C20	H202	H203	120.0°	120.0°
N5	C2	C6	N13	170.8°	0.2°
N5	C2	C6	C9	10.5°	180.0°
C2	C6	N13	C9	178.9°	179.8°
C2	C6	N13	O15	178.9°	179.8°
C2	C6	N13	H13	61.1°	0.2°
C2	C6	C9	N11	178.9°	180.0°
C2	C6	C9	N17	1.0°	0.1°
C6	N13	O15	H13	120.0°	179.6°
C6	N13	O15	N11	0.0°	0.5°
N13	C6	C9	N11	0.0°	0.3°
N13	C6	C9	N17	179.9°	179.7°
C9	C6	N13	O15	0.0°	0.4°
C9	C6	N13	H13	120.0°	180.0°
C6	C9	N11	O15	0.0°	0.0°
C6	C9	N11	N17	179.9°	180.0°
C6	C9	N11	H11	120.0°	179.9°
C6	C9	N17	H171	122.0°	0.0°
C6	C9	N17	H172	118.0°	180.0°
N13	O15	N11	C9	0.0°	0.3°
N13	O15	N11	H11	120.0°	179.8°
H13	N13	O15	N11	120.0°	180.0°
O15	N11	C9	H11	120.0°	179.9°
O15	N11	C9	N17	179.9°	180.0°
N11	C9	N17	H171	57.9°	180.0°
N11	C9	N17	H172	62.1°	0.0°
H11	N11	C9	N17	60.1°	0.1°
C9	N17	H171	H172	120.0°	180.0°

Definition date:	2006-03-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2CGW