4X4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C6	sing	1.36Å	1.36Å
N1	C2	sing	1.39Å	1.35Å
C24	O1	sing	1.34Å	1.48Å	Aromatic
O1	C21	sing	1.35Å	1.37Å	Aromatic
C7	C2	doub	1.38Å	1.50Å
C2	C3	sing	1.41Å	1.40Å
C8	N2	sing	1.37Å	1.36Å	Aromatic
C3	N2	sing	1.39Å	1.38Å
N2	C10	sing	1.38Å	1.45Å	Aromatic
C20	O2	doub	1.22Å	1.22Å
C3	C4	doub	1.38Å	1.39Å
N3	C12	sing	1.33Å	1.35Å	Aromatic
N3	C14	doub	1.31Å	1.34Å	Aromatic
O3	C6	sing	1.35Å	1.37Å
O3	C28	sing	1.43Å	1.44Å
C5	C4	sing	1.39Å	1.40Å
C4	H4	sing	1.08Å	1.08Å
C20	N4	sing	1.35Å	1.33Å
N4	C18	sing	1.47Å	1.45Å
N4	HN4	sing	0.97Å	1.00Å
C6	C5	doub	1.37Å	1.41Å
C5	H5	sing	1.08Å	1.08Å
C17	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.41Å	1.47Å
C8	C12	doub	1.41Å	1.36Å	Aromatic
C11	C10	doub	1.38Å	1.48Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C12	C11	sing	1.47Å	1.39Å	Aromatic
C11	C16	sing	1.41Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	doub	1.36Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	C18	sing	1.53Å	1.53Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C21	C20	sing	1.47Å	1.49Å
C21	C22	doub	1.37Å	1.39Å	Aromatic
C23	C22	sing	1.40Å	1.39Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C24	C23	doub	1.35Å	1.39Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
C28	H28B	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	N1	C2	117.0°	120.2°
N1	C6	O3	117.1°	119.6°
N1	C6	C5	122.1°	120.8°
C6	N1	HN1	121.5°	119.9°
N1	C2	C7	128.7°	132.8°
N1	C2	C3	123.1°	119.7°
C2	N1	HN1	121.5°	119.9°
C24	O1	C21	104.6°	109.3°
O1	C24	C23	107.4°	108.8°
O1	C24	H24	126.2°	125.6°
O1	C21	C20	115.1°	126.0°
O1	C21	C22	111.5°	108.1°
C7	C2	C3	108.2°	107.5°
C2	C7	C17	137.7°	126.1°
C2	C7	C8	101.4°	107.8°
C2	C3	N2	109.8°	107.9°
C2	C3	C4	121.0°	119.5°
C8	N2	C3	109.1°	108.2°
C8	N2	C10	113.8°	110.1°
N2	C8	C7	111.5°	108.6°
N2	C8	C12	109.8°	108.3°
C3	N2	C10	137.1°	141.7°
N2	C3	C4	129.2°	132.6°
N2	C10	C11	97.0°	109.1°
N2	C10	H10	131.4°	125.5°
O2	C20	N4	122.2°	120.0°
O2	C20	C21	120.1°	120.0°
C3	C4	C5	116.0°	119.4°
C3	C4	H4	122.0°	120.3°
C12	N3	C14	117.0°	121.1°
N3	C12	C8	130.2°	134.7°
N3	C12	C11	124.4°	119.4°
N3	C14	C15	121.5°	122.6°
N3	C14	H14	119.3°	118.7°
C6	O3	C28	117.2°	117.0°
O3	C6	C5	120.8°	119.6°
O3	C28	H28	109.5°	109.5°
O3	C28	H28A	109.4°	109.5°
O3	C28	H28B	109.5°	109.4°
C5	C4	H4	122.0°	120.3°
C4	C5	C6	120.7°	120.4°
C4	C5	H5	119.6°	119.8°
C20	N4	C18	123.4°	120.0°
C20	N4	HN4	118.3°	120.0°
N4	C20	C21	117.7°	120.0°
C18	N4	HN4	118.3°	119.9°
N4	C18	C17	110.7°	109.5°
N4	C18	H18	109.1°	109.5°
N4	C18	H18A	109.1°	109.4°
C6	C5	H5	119.6°	119.8°
C17	C7	C8	120.8°	126.1°
C7	C17	C18	107.4°	109.5°
C7	C17	H17	110.1°	109.5°
C7	C17	H17A	110.2°	109.5°
C7	C8	C12	138.7°	143.1°
C8	C12	C11	105.4°	106.0°
C11	C10	H10	131.5°	125.4°
C10	C11	C12	113.9°	106.6°
C10	C11	C16	126.8°	135.2°
C12	C11	C16	119.3°	118.2°
C11	C16	C15	116.6°	118.0°
C11	C16	H16	121.7°	121.0°
C15	C14	H14	119.3°	118.7°
C14	C15	C16	121.3°	120.7°
C14	C15	H15	119.3°	119.6°
C16	C15	H15	119.4°	119.7°
C15	C16	H16	121.7°	121.0°
C18	C17	H17	110.2°	109.5°
C18	C17	H17A	110.2°	109.5°
C17	C18	H18	109.0°	109.5°
C17	C18	H18A	109.1°	109.5°
H17	C17	H17A	108.8°	109.4°
H18	C18	H18A	109.9°	109.4°
C20	C21	C22	133.3°	126.0°
C21	C22	C23	107.6°	106.7°
C21	C22	H22	126.2°	126.7°
C23	C22	H22	126.2°	126.7°
C22	C23	C24	108.8°	107.1°
C22	C23	H23	125.6°	126.4°
C24	C23	H23	125.6°	126.5°
C23	C24	H24	126.3°	125.6°
H28	C28	H28A	109.5°	109.5°
H28	C28	H28B	109.5°	109.5°
H28A	C28	H28B	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	N1	C2	HN1	180.0°	179.7°
C6	N1	C2	C7	179.5°	179.9°
C6	N1	C2	C3	0.4°	0.0°
N1	C6	O3	C5	178.8°	180.0°
N1	C6	O3	C28	103.4°	0.0°
N1	C6	C5	C4	0.6°	0.0°
N1	C6	C5	H5	179.4°	180.0°
N1	C2	C7	C3	179.2°	179.9°
N1	C2	C3	N2	179.2°	180.0°
N1	C2	C3	C4	0.3°	0.1°
C2	N1	C6	O3	178.9°	180.0°
C2	N1	C6	C5	0.1°	0.0°
N1	C2	C7	C17	1.8°	0.1°
N1	C2	C7	C8	179.9°	180.0°
C24	O1	C21	C20	179.0°	180.0°
C24	O1	C21	C22	0.1°	0.0°
O1	C24	C23	C22	0.6°	0.0°
O1	C24	C23	H24	180.0°	179.9°
O1	C24	C23	H23	179.4°	179.9°
O1	C21	C20	O2	142.5°	180.0°
O1	C21	C20	N4	38.1°	0.0°
O1	C21	C20	C22	178.7°	180.0°
O1	C21	C22	C23	0.3°	0.0°
O1	C21	C22	H22	179.7°	179.9°
C21	O1	C24	C23	0.4°	0.0°
C21	O1	C24	H24	179.6°	179.9°
C2	C7	C8	N2	1.3°	0.0°
C7	C2	C3	N2	0.1°	0.1°
C7	C2	C3	C4	179.6°	180.0°
C2	C7	C17	C8	178.1°	179.9°
C2	C7	C8	C12	179.3°	180.0°
C2	C7	C17	C18	83.4°	90.1°
C2	C7	C17	H17	156.6°	149.9°
C2	C7	C17	H17A	36.6°	30.0°
C7	C2	N1	HN1	0.5°	0.3°
C2	C3	N2	C8	1.0°	0.1°
C2	C3	N2	C4	179.4°	179.9°
C2	C3	N2	C10	179.0°	180.0°
C2	C3	C4	C5	0.2°	0.1°
C2	C3	C4	H4	179.7°	180.0°
C3	C2	C7	C17	179.0°	180.0°
C3	C2	C7	C8	0.7°	0.1°
C3	C2	N1	HN1	179.6°	179.6°
C8	N2	C3	C10	178.0°	179.9°
C8	N2	C3	C4	179.6°	180.0°
N2	C8	C12	N3	179.3°	180.0°
N2	C8	C7	C17	180.0°	179.9°
N2	C8	C7	C12	178.0°	180.0°
C8	N2	C10	C11	1.3°	0.0°
C8	N2	C10	H10	178.7°	180.0°
N2	C8	C12	C11	0.9°	0.0°
N2	C3	C4	C5	179.6°	179.9°
N2	C3	C4	H4	0.4°	0.1°
C3	N2	C8	C7	1.5°	0.0°
C3	N2	C8	C12	180.0°	180.0°
C3	N2	C10	C11	179.2°	179.9°
C3	N2	C10	H10	0.8°	0.1°
C10	N2	C3	C4	1.7°	0.1°
C10	N2	C8	C7	180.0°	180.0°
C10	N2	C8	C12	1.5°	0.0°
N2	C10	C11	H10	180.0°	179.9°
N2	C10	C11	C12	0.7°	0.0°
N2	C10	C11	C16	179.4°	180.0°
O2	C20	N4	C21	179.4°	179.9°
O2	C20	N4	C18	21.2°	0.0°
O2	C20	N4	HN4	158.8°	179.9°
O2	C20	C21	C22	38.8°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.7°	0.0°
C3	C4	C5	H5	179.3°	180.0°
N3	C12	C8	C7	1.4°	0.0°
N3	C12	C8	C11	179.8°	180.0°
N3	C12	C11	C10	179.9°	180.0°
N3	C12	C11	C16	0.1°	0.0°
C12	N3	C14	C15	0.5°	0.1°
C12	N3	C14	H14	179.5°	180.0°
C14	N3	C12	C8	179.3°	179.9°
C14	N3	C12	C11	0.5°	0.1°
N3	C14	C15	H14	180.0°	179.9°
N3	C14	C15	C16	0.0°	0.1°
N3	C14	C15	H15	180.0°	179.9°
O3	C6	C5	C4	179.4°	180.0°
O3	C6	C5	H5	0.6°	0.0°
C6	O3	C28	H28	180.0°	180.0°
C6	O3	C28	H28A	60.0°	60.0°
C6	O3	C28	H28B	60.0°	60.0°
O3	C6	N1	HN1	1.1°	0.3°
C28	O3	C6	C5	75.4°	180.0°
O3	C28	H28	H28A	120.0°	120.0°
O3	C28	H28	H28B	120.0°	120.0°
O3	C28	H28A	H28B	120.0°	119.9°
C4	C5	C6	H5	180.0°	180.0°
H4	C4	C5	C6	179.3°	180.0°
H4	C4	C5	H5	0.7°	0.0°
C20	N4	C18	HN4	180.0°	180.0°
C20	N4	C18	C17	98.0°	180.0°
C20	N4	C18	H18	22.0°	59.9°
C20	N4	C18	H18A	142.0°	60.0°
N4	C20	C21	C22	140.7°	180.0°
N4	C18	C17	C7	153.1°	180.0°
N4	C18	C17	H18	120.0°	120.0°
N4	C18	C17	H18A	120.0°	120.0°
N4	C18	C17	H17	86.9°	60.0°
N4	C18	C17	H17A	33.1°	60.0°
N4	C18	H18	H18A	119.5°	119.9°
C18	N4	C20	C21	158.3°	180.0°
HN4	N4	C18	C17	82.0°	0.0°
HN4	N4	C18	H18	158.0°	120.1°
HN4	N4	C18	H18A	38.0°	120.0°
HN4	N4	C20	C21	21.7°	0.0°
C5	C6	N1	HN1	179.9°	179.6°
C17	C7	C8	C12	2.1°	0.1°
C7	C17	C18	H17	120.0°	120.0°
C7	C17	C18	H17A	120.0°	120.0°
C7	C17	H17	H17A	120.8°	120.0°
C7	C17	C18	H18	86.9°	60.0°
C7	C17	C18	H18A	33.1°	60.0°
C7	C8	C12	C11	178.9°	180.0°
C8	C7	C17	C18	94.7°	90.0°
C8	C7	C17	H17	25.3°	30.0°
C8	C7	C17	H17A	145.3°	149.9°
C8	C12	C11	C10	0.1°	0.0°
C8	C12	C11	C16	179.8°	180.0°
C10	C11	C12	C16	179.9°	180.0°
C10	C11	C16	C15	179.4°	180.0°
C10	C11	C16	H16	0.6°	0.0°
H10	C10	C11	C12	179.3°	180.0°
H10	C10	C11	C16	0.6°	0.0°
C12	C11	C16	C15	0.5°	0.0°
C12	C11	C16	H16	179.5°	180.0°
C11	C16	C15	C14	0.5°	0.0°
C11	C16	C15	H16	180.0°	179.9°
C11	C16	C15	H15	179.5°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	H16	179.5°	179.9°
H14	C14	C15	C16	180.0°	180.0°
H14	C14	C15	H15	0.0°	0.1°
H15	C15	C16	H16	0.5°	0.1°
C18	C17	H17	H17A	120.9°	120.0°
C17	C18	H18	H18A	119.5°	120.0°
H17	C17	C18	H18	33.1°	60.0°
H17	C17	C18	H18A	153.1°	180.0°
H17A	C17	C18	H18	153.1°	180.0°
H17A	C17	C18	H18A	86.9°	60.0°
C20	C21	C22	C23	179.1°	180.0°
C20	C21	C22	H22	0.9°	0.1°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	C24	0.5°	0.0°
C21	C22	C23	H23	179.5°	180.0°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	H24	179.4°	179.9°
H22	C22	C23	C24	179.5°	179.9°
H22	C22	C23	H23	0.5°	0.1°
H23	C23	C24	H24	0.5°	0.1°
H28	C28	H28A	H28B	120.0°	120.1°

Definition date:	2010-09-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3OX3