52X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.41Å	1.49Å	Aromatic
C1	N1	sing	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.39Å	1.41Å	Aromatic
I1	C8	sing	2.10Å	2.12Å
C8	N1	sing	1.37Å	1.36Å	Aromatic
O1	C14	doub	1.21Å	1.22Å
C3	C2	doub	1.38Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C14	N2	sing	1.35Å	1.32Å
N2	C12	sing	1.46Å	1.44Å
N2	HN2	sing	0.97Å	1.00Å
O2	C18	sing	1.35Å	1.45Å
O2	C33	sing	1.45Å	1.43Å
C4	C3	sing	1.39Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
N3	C18	sing	1.35Å	1.32Å
N3	C4	sing	1.40Å	1.35Å
N3	HN3	sing	0.97Å	1.00Å
C18	O3	doub	1.22Å	1.22Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.40Å	1.35Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C7	C6	sing	1.47Å	1.45Å	Aromatic
C11	C7	sing	1.51Å	1.51Å
C7	C8	doub	1.34Å	1.45Å	Aromatic
C11	C12	sing	1.53Å	1.52Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C14	C15	sing	1.51Å	1.49Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å
C33	H33	sing	1.09Å	1.10Å
C33	H33A	sing	1.09Å	1.10Å
C33	H33B	sing	1.09Å	1.10Å
N1	HN1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	N1	108.0°	107.1°
C6	C1	C2	115.5°	119.5°
C1	C6	C5	123.8°	120.0°
C1	C6	C7	109.6°	106.1°
N1	C1	C2	136.5°	133.3°
C1	N1	C8	105.5°	109.8°
C1	N1	HN1	127.3°	125.1°
C1	C2	C3	119.3°	120.0°
C1	C2	H2	120.4°	120.0°
I1	C8	N1	129.0°	125.0°
I1	C8	C7	113.1°	125.0°
N1	C8	C7	117.9°	110.0°
C8	N1	HN1	127.2°	125.1°
O1	C14	N2	122.4°	120.0°
O1	C14	C15	122.6°	120.0°
C3	C2	H2	120.3°	120.0°
C2	C3	C4	122.0°	120.6°
C2	C3	H3	119.0°	119.7°
C14	N2	C12	120.0°	120.0°
C14	N2	HN2	120.0°	120.0°
N2	C14	C15	115.0°	120.0°
C12	N2	HN2	120.1°	120.0°
N2	C12	C11	110.7°	109.5°
N2	C12	H12	109.1°	109.5°
N2	C12	H12A	109.1°	109.5°
C18	O2	C33	119.5°	117.1°
O2	C18	N3	114.8°	120.0°
O2	C18	O3	119.8°	120.0°
O2	C33	H33	109.5°	109.4°
O2	C33	H33A	109.4°	109.5°
O2	C33	H33B	109.5°	109.5°
C4	C3	H3	119.0°	119.7°
C3	C4	N3	130.8°	119.9°
C3	C4	C5	120.3°	120.2°
C18	N3	C4	132.1°	120.0°
C18	N3	HN3	113.9°	120.0°
N3	C18	O3	125.3°	120.0°
C4	N3	HN3	114.0°	120.0°
N3	C4	C5	108.9°	119.9°
C4	C5	C6	119.0°	119.6°
C4	C5	H5	120.5°	120.1°
C6	C5	H5	120.5°	120.3°
C5	C6	C7	126.6°	133.9°
C6	C7	C11	130.2°	126.5°
C6	C7	C8	99.0°	107.0°
C11	C7	C8	130.7°	126.5°
C7	C11	C12	108.1°	109.5°
C7	C11	H11	109.9°	109.5°
C7	C11	H11A	109.9°	109.5°
C12	C11	H11	109.9°	109.5°
C12	C11	H11A	110.0°	109.5°
C11	C12	H12	109.0°	109.4°
C11	C12	H12A	109.0°	109.4°
H11	C11	H11A	109.0°	109.4°
H12	C12	H12A	109.9°	109.5°
C14	C15	H15	109.5°	109.4°
C14	C15	H15A	109.5°	109.5°
C14	C15	H15B	109.5°	109.5°
H15	C15	H15A	109.5°	109.5°
H15	C15	H15B	109.5°	109.4°
H15A	C15	H15B	109.5°	109.5°
H33	C33	H33A	109.5°	109.4°
H33	C33	H33B	109.5°	109.5°
H33A	C33	H33B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	N1	C2	179.4°	179.6°
C6	C1	N1	C8	0.1°	0.3°
C6	C1	C2	C3	1.2°	0.4°
C6	C1	C2	H2	178.8°	179.6°
C1	C6	C5	C4	0.6°	0.7°
C1	C6	C5	C7	179.2°	179.3°
C1	C6	C5	H5	179.4°	179.7°
C1	C6	C7	C11	180.0°	179.4°
C1	C6	C7	C8	0.4°	0.1°
C6	C1	N1	HN1	179.9°	179.7°
C1	N1	C8	I1	178.6°	179.9°
C1	N1	C8	HN1	180.0°	179.9°
N1	C1	C2	C3	179.4°	180.0°
N1	C1	C2	H2	0.6°	0.0°
N1	C1	C6	C5	179.6°	179.6°
N1	C1	C6	C7	0.2°	0.2°
C1	N1	C8	C7	0.4°	0.4°
C2	C1	N1	C8	179.3°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	1.4°	0.1°
C1	C2	C3	H3	178.6°	180.0°
C2	C1	C6	C5	0.9°	0.7°
C2	C1	C6	C7	179.7°	179.9°
C2	C1	N1	HN1	0.7°	0.1°
I1	C8	N1	C7	179.0°	179.7°
I1	C8	C7	C6	178.6°	180.0°
I1	C8	C7	C11	1.0°	0.6°
I1	C8	N1	HN1	1.4°	0.1°
N1	C8	C7	C6	0.5°	0.3°
N1	C8	C7	C11	179.9°	179.6°
O1	C14	N2	C15	179.8°	180.0°
O1	C14	N2	C12	160.1°	0.0°
O1	C14	N2	HN2	20.0°	180.0°
O1	C14	C15	H15	0.0°	90.0°
O1	C14	C15	H15A	120.0°	150.0°
O1	C14	C15	H15B	120.0°	30.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	N3	179.7°	179.9°
C2	C3	C4	C5	1.1°	0.1°
H2	C2	C3	C4	178.6°	179.9°
H2	C2	C3	H3	1.4°	0.0°
C14	N2	C12	HN2	180.0°	180.0°
C14	N2	C12	C11	112.6°	180.0°
C14	N2	C12	H12	7.4°	60.0°
C14	N2	C12	H12A	127.4°	60.0°
N2	C14	C15	H15	179.8°	90.0°
N2	C14	C15	H15A	60.2°	29.9°
N2	C14	C15	H15B	59.8°	150.0°
N2	C12	C11	C7	153.5°	180.0°
N2	C12	C11	H12	120.0°	120.0°
N2	C12	C11	H12A	120.0°	120.1°
N2	C12	C11	H11	86.5°	60.0°
N2	C12	C11	H11A	33.5°	60.0°
N2	C12	H12	H12A	119.5°	120.1°
C12	N2	C14	C15	20.2°	180.0°
HN2	N2	C12	C11	67.4°	0.0°
HN2	N2	C12	H12	172.6°	120.0°
HN2	N2	C12	H12A	52.6°	120.0°
HN2	N2	C14	C15	159.8°	0.0°
O2	C18	N3	O3	178.3°	180.0°
O2	C18	N3	C4	173.0°	174.7°
O2	C18	N3	HN3	7.0°	5.3°
C18	O2	C33	H33	180.0°	60.0°
C18	O2	C33	H33A	60.0°	59.9°
C18	O2	C33	H33B	60.0°	180.0°
C33	O2	C18	N3	120.1°	180.0°
C33	O2	C18	O3	61.5°	0.0°
O2	C33	H33	H33A	120.0°	119.9°
O2	C33	H33	H33B	120.0°	120.0°
O2	C33	H33A	H33B	120.0°	120.1°
C3	C4	N3	C18	9.5°	146.6°
C3	C4	N3	C5	178.8°	180.0°
C3	C4	N3	HN3	170.5°	33.4°
C3	C4	C5	C6	0.7°	0.4°
C3	C4	C5	H5	179.3°	180.0°
H3	C3	C4	N3	0.3°	0.0°
H3	C3	C4	C5	179.0°	180.0°
C18	N3	C4	HN3	180.0°	180.0°
C18	N3	C4	C5	171.7°	33.4°
C4	N3	C18	O3	8.7°	5.3°
N3	C4	C5	C6	179.6°	179.6°
N3	C4	C5	H5	0.4°	0.0°
HN3	N3	C18	O3	171.3°	174.7°
HN3	N3	C4	C5	8.3°	146.6°
C4	C5	C6	H5	180.0°	179.6°
C4	C5	C6	C7	179.8°	180.0°
C5	C6	C7	C11	0.7°	0.1°
C5	C6	C7	C8	179.7°	179.3°
H5	C5	C6	C7	0.2°	0.5°
C6	C7	C11	C8	179.5°	179.2°
C6	C7	C11	C12	63.5°	90.0°
C6	C7	C11	H11	176.6°	150.0°
C6	C7	C11	H11A	56.6°	30.0°
C7	C11	C12	H11	120.0°	120.0°
C7	C11	C12	H11A	120.0°	120.0°
C7	C11	H11	H11A	120.6°	120.0°
C7	C11	C12	H12	86.5°	60.0°
C7	C11	C12	H12A	33.5°	59.9°
C8	C7	C11	C12	116.0°	89.2°
C8	C7	C11	H11	3.9°	30.8°
C8	C7	C11	H11A	123.9°	150.8°
C7	C8	N1	HN1	179.6°	179.7°
C12	C11	H11	H11A	120.6°	120.0°
C11	C12	H12	H12A	119.5°	119.9°
H11	C11	C12	H12	33.5°	60.0°
H11	C11	C12	H12A	153.5°	180.0°
H11A	C11	C12	H12	153.5°	180.0°
H11A	C11	C12	H12A	86.5°	60.1°
C14	C15	H15	H15A	120.0°	120.0°
C14	C15	H15	H15B	120.0°	120.0°
C14	C15	H15A	H15B	120.0°	120.1°
H15	C15	H15A	H15B	120.0°	120.0°
H33	C33	H33A	H33B	120.0°	120.0°

Definition date:	2010-09-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3OWH