MOC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.56Å
C1	C9A	sing	1.52Å	1.50Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.11Å
C2	N2	sing	1.47Å	1.46Å
C2	C3	sing	1.54Å	1.55Å
C2	H2	sing	1.09Å	1.12Å
N2	HN21	sing	1.01Å	1.02Å
N2	HN22	sing	1.01Å	1.02Å
C3	N4	sing	1.47Å	1.48Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.11Å
N4	C4A	sing	1.37Å	1.24Å	Aromatic
N4	C9A	sing	1.35Å	1.22Å	Aromatic
C4A	C5	sing	1.47Å	1.40Å
C4A	C8A	doub	1.39Å	1.42Å	Aromatic
C5	O5	doub	1.22Å	1.21Å
C5	C6	sing	1.46Å	1.43Å
C6	CM6	sing	1.51Å	1.53Å
C6	C7	doub	1.35Å	1.43Å
CM6	HM61	sing	1.09Å	1.11Å
CM6	HM62	sing	1.09Å	1.12Å
CM6	HM63	sing	1.09Å	1.12Å
C7	N7	sing	1.38Å	1.35Å
C7	C8	sing	1.49Å	1.43Å
N7	HN71	sing	0.97Å	1.02Å
N7	HN72	sing	0.97Å	1.02Å
C8	O8	doub	1.21Å	1.21Å
C8	C8A	sing	1.48Å	1.43Å
C8A	C9	sing	1.41Å	1.42Å	Aromatic
C9	C9A	doub	1.36Å	1.34Å	Aromatic
C9	C10	sing	1.51Å	1.51Å
C10	O10	sing	1.45Å	1.48Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.11Å
O10	C11	sing	1.35Å	1.43Å
C11	O11	doub	1.21Å	1.21Å
C11	N12	sing	1.35Å	1.33Å
N12	H121	sing	0.97Å	1.02Å
N12	H122	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C9A	99.9°	104.3°
C2	C1	H11	115.9°	110.5°
C2	C1	H12	115.8°	110.5°
C1	C2	N2	111.4°	111.0°
C1	C2	C3	98.2°	101.8°
C1	C2	H2	115.8°	110.9°
C9A	C1	H11	115.9°	110.5°
C9A	C1	H12	115.9°	110.4°
C1	C9A	N4	111.1°	110.0°
C1	C9A	C9	135.4°	140.9°
H11	C1	H12	94.5°	110.5°
N2	C2	C3	110.7°	111.0°
N2	C2	H2	104.5°	110.8°
C2	N2	HN21	111.3°	106.7°
C2	N2	HN22	111.4°	106.7°
C3	C2	H2	116.4°	110.9°
C2	C3	N4	99.0°	105.7°
C2	C3	H31	116.2°	110.2°
C2	C3	H32	116.2°	110.2°
HN21	N2	HN22	111.5°	106.8°
N4	C3	H31	116.2°	110.3°
N4	C3	H32	116.2°	110.2°
C3	N4	C4A	131.0°	140.3°
C3	N4	C9A	113.2°	110.8°
H31	C3	H32	94.2°	110.2°
C4A	N4	C9A	115.8°	108.9°
N4	C4A	C5	136.3°	132.6°
N4	C4A	C8A	103.1°	107.7°
N4	C9A	C9	113.3°	109.1°
C5	C4A	C8A	120.6°	119.8°
C4A	C5	O5	119.7°	119.9°
C4A	C5	C6	119.6°	120.1°
C4A	C8A	C8	121.3°	119.7°
C4A	C8A	C9	107.9°	106.9°
O5	C5	C6	120.7°	119.9°
C5	C6	CM6	120.6°	119.7°
C5	C6	C7	119.7°	120.7°
CM6	C6	C7	119.7°	119.6°
C6	CM6	HM61	120.6°	109.4°
C6	CM6	HM62	108.2°	109.5°
C6	CM6	HM63	108.2°	109.4°
C6	C7	N7	119.4°	119.8°
C6	C7	C8	120.9°	120.2°
HM61	CM6	HM62	108.2°	109.5°
HM61	CM6	HM63	108.3°	109.4°
HM62	CM6	HM63	101.7°	109.5°
N7	C7	C8	119.7°	119.9°
C7	N7	HN71	119.3°	119.9°
C7	N7	HN72	108.6°	120.0°
C7	C8	O8	121.8°	120.2°
C7	C8	C8A	117.9°	119.5°
HN71	N7	HN72	108.7°	120.0°
O8	C8	C8A	120.3°	120.3°
C8	C8A	C9	130.8°	133.4°
C8A	C9	C9A	99.9°	107.5°
C8A	C9	C10	130.6°	126.3°
C9A	C9	C10	129.6°	126.2°
C9	C10	O10	105.6°	109.5°
C9	C10	H101	113.7°	109.5°
C9	C10	H102	113.7°	109.4°
O10	C10	H101	113.7°	109.5°
O10	C10	H102	113.7°	109.5°
C10	O10	C11	124.6°	120.0°
H101	C10	H102	96.8°	109.4°
O10	C11	O11	121.1°	120.0°
O10	C11	N12	118.1°	120.0°
O11	C11	N12	120.7°	120.0°
C11	N12	H121	120.7°	120.0°
C11	N12	H122	118.1°	120.0°
H121	N12	H122	121.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C9A	H11	125.3°	118.7°
C2	C1	C9A	H12	125.2°	118.7°
C2	C1	H11	H12	121.6°	122.6°
C1	C2	N2	C3	108.2°	112.5°
C1	C2	N2	H2	125.7°	123.7°
C1	C2	C3	H2	124.3°	118.1°
C1	C2	N2	HN21	180.0°	180.0°
C1	C2	N2	HN22	54.7°	66.1°
C1	C2	C3	N4	39.8°	26.0°
C1	C2	C3	H31	85.4°	145.1°
C1	C2	C3	H32	165.1°	93.0°
C2	C1	C9A	N4	22.6°	16.6°
C2	C1	C9A	C9	153.6°	163.4°
C9A	C1	H11	H12	121.7°	122.5°
C9A	C1	C2	N2	78.3°	143.6°
C9A	C1	C2	C3	37.8°	25.4°
C9A	C1	C2	H2	162.5°	92.7°
C1	C9A	N4	C3	4.7°	0.3°
C1	C9A	N4	C4A	175.0°	179.7°
C1	C9A	N4	C9	177.1°	180.0°
C1	C9A	C9	C8A	174.6°	179.7°
C1	C9A	C9	C10	5.9°	0.3°
H11	C1	C2	N2	47.0°	97.7°
H11	C1	C2	C3	163.1°	144.1°
H11	C1	C2	H2	72.2°	26.0°
H11	C1	C9A	N4	147.9°	135.3°
H11	C1	C9A	C9	28.3°	44.7°
H12	C1	C2	N2	156.4°	24.9°
H12	C1	C2	C3	87.5°	93.3°
H12	C1	C2	H2	37.2°	148.6°
H12	C1	C9A	N4	102.6°	102.1°
H12	C1	C9A	C9	81.2°	77.9°
N2	C2	C3	H2	119.1°	123.7°
C2	N2	HN21	HN22	125.2°	113.9°
N2	C2	C3	N4	76.8°	144.2°
N2	C2	C3	H31	157.9°	96.7°
N2	C2	C3	H32	48.4°	25.2°
C3	C2	N2	HN21	71.8°	67.5°
C3	C2	N2	HN22	53.4°	178.6°
C2	C3	N4	H31	125.2°	119.1°
C2	C3	N4	H32	125.2°	119.0°
C2	C3	H31	H32	122.0°	121.9°
C2	C3	N4	C4A	149.5°	162.7°
C2	C3	N4	C9A	30.1°	17.3°
H2	C2	N2	HN21	54.3°	56.3°
H2	C2	N2	HN22	179.5°	57.6°
H2	C2	C3	N4	164.1°	92.1°
H2	C2	C3	H31	38.8°	27.1°
H2	C2	C3	H32	70.7°	148.9°
N4	C3	H31	H32	122.0°	121.9°
C3	N4	C4A	C9A	179.6°	180.0°
C3	N4	C4A	C5	0.6°	0.1°
C3	N4	C4A	C8A	178.9°	179.8°
C3	N4	C9A	C9	178.2°	179.7°
H31	C3	N4	C4A	85.3°	43.6°
H31	C3	N4	C9A	95.1°	136.4°
H32	C3	N4	C4A	24.3°	78.3°
H32	C3	N4	C9A	155.3°	101.7°
N4	C4A	C5	C8A	179.4°	179.8°
N4	C4A	C5	O5	1.3°	0.2°
N4	C4A	C5	C6	179.3°	179.8°
N4	C4A	C8A	C8	179.7°	179.9°
N4	C4A	C8A	C9	0.4°	0.1°
C4A	N4	C9A	C9	2.1°	0.3°
C9A	N4	C4A	C5	179.0°	179.9°
C9A	N4	C4A	C8A	1.5°	0.3°
N4	C9A	C9	C8A	1.6°	0.3°
N4	C9A	C9	C10	177.9°	179.7°
C4A	C5	O5	C6	179.4°	180.0°
C4A	C5	C6	CM6	178.8°	179.8°
C4A	C5	C6	C7	0.1°	0.5°
C5	C4A	C8A	C8	0.1°	0.0°
C5	C4A	C8A	C9	180.0°	179.9°
C8A	C4A	C5	O5	179.3°	179.7°
C8A	C4A	C5	C6	0.1°	0.4°
C4A	C8A	C8	C7	0.3°	0.2°
C4A	C8A	C8	O8	179.0°	179.8°
C4A	C8A	C8	C9	179.9°	180.0°
C4A	C8A	C9	C9A	0.7°	0.1°
C4A	C8A	C9	C10	178.8°	179.9°
O5	C5	C6	CM6	0.6°	0.2°
O5	C5	C6	C7	179.3°	179.5°
C5	C6	CM6	C7	178.7°	179.7°
C5	C6	CM6	HM61	180.0°	114.9°
C5	C6	CM6	HM62	54.7°	125.1°
C5	C6	CM6	HM63	54.7°	5.0°
C5	C6	C7	N7	179.7°	179.7°
C5	C6	C7	C8	0.1°	0.3°
C6	CM6	HM61	HM62	125.2°	120.0°
C6	CM6	HM61	HM63	125.3°	119.9°
C6	CM6	HM62	HM63	113.8°	120.0°
CM6	C6	C7	N7	1.7°	0.0°
CM6	C6	C7	C8	178.5°	180.0°
C7	C6	CM6	HM61	1.4°	64.8°
C7	C6	CM6	HM62	126.6°	55.2°
C7	C6	CM6	HM63	124.0°	175.3°
C6	C7	N7	C8	179.8°	180.0°
C6	C7	N7	HN71	180.0°	174.1°
C6	C7	N7	HN72	54.7°	5.8°
C6	C7	C8	O8	179.0°	180.0°
C6	C7	C8	C8A	0.3°	0.0°
HM61	CM6	HM62	HM63	113.9°	120.0°
C7	N7	HN71	HN72	125.2°	179.9°
N7	C7	C8	O8	1.2°	0.0°
N7	C7	C8	C8A	179.5°	180.0°
C8	C7	N7	HN71	0.2°	5.9°
C8	C7	N7	HN72	125.5°	174.2°
C7	C8	O8	C8A	179.3°	180.0°
C7	C8	C8A	C9	179.8°	179.9°
O8	C8	C8A	C9	0.9°	0.1°
C8	C8A	C9	C9A	179.2°	179.9°
C8	C8A	C9	C10	1.3°	0.1°
C8A	C9	C9A	C10	179.5°	180.0°
C8A	C9	C10	O10	52.7°	90.0°
C8A	C9	C10	H101	72.6°	150.0°
C8A	C9	C10	H102	178.0°	30.0°
C9A	C9	C10	O10	126.6°	90.0°
C9A	C9	C10	H101	108.1°	30.1°
C9A	C9	C10	H102	1.3°	150.0°
C9	C10	O10	H101	125.3°	120.1°
C9	C10	O10	H102	125.3°	120.0°
C9	C10	H101	H102	119.5°	120.0°
C9	C10	O10	C11	134.8°	179.9°
O10	C10	H101	H102	119.6°	120.0°
C10	O10	C11	O11	26.7°	0.1°
C10	O10	C11	N12	155.3°	180.0°
H101	C10	O10	C11	9.6°	60.0°
H102	C10	O10	C11	99.9°	60.0°
O10	C11	O11	N12	178.0°	179.9°
O10	C11	N12	H121	1.9°	180.0°
O10	C11	N12	H122	180.0°	0.0°
O11	C11	N12	H121	180.0°	0.1°
O11	C11	N12	H122	1.9°	179.9°
C11	N12	H121	H122	178.0°	180.0°

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