47I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	sing	1.53Å	1.53Å
C17	N4	sing	1.47Å	1.48Å
C16	N3	sing	1.47Å	1.46Å
N4	C14	sing	1.47Å	1.49Å
C15	C14	sing	1.53Å	1.53Å
C15	N3	sing	1.47Å	1.46Å
N3	C8	sing	1.40Å	1.41Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C8	C13	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.40Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C10	C11	doub	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.40Å	Aromatic
C11	C5	sing	1.48Å	1.41Å
C5	N1	doub	1.31Å	1.36Å	Aromatic
C5	C6	sing	1.47Å	1.40Å	Aromatic
N1	N2	sing	1.40Å	1.39Å	Aromatic
C6	C4	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.41Å	1.40Å	Aromatic
N2	C7	sing	1.37Å	1.32Å	Aromatic
C4	C3	sing	1.36Å	1.39Å	Aromatic
C7	C1	doub	1.39Å	1.40Å	Aromatic
C3	C2	doub	1.40Å	1.41Å	Aromatic
C1	C2	sing	1.39Å	1.41Å	Aromatic
C2	C21	sing	1.48Å	1.49Å
C21	C20	doub	1.39Å	1.40Å	Aromatic
C21	C22	sing	1.39Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C22	C23	doub	1.38Å	1.39Å	Aromatic
C19	C18	doub	1.39Å	1.39Å	Aromatic
C23	C18	sing	1.39Å	1.39Å	Aromatic
C18	O1	sing	1.36Å	1.25Å
C23	H21	sing	1.08Å	1.08Å
C22	H20	sing	1.08Å	1.08Å
C20	H19	sing	1.08Å	1.08Å
C19	H18	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
N2	H4	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C15	H12	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.09Å	1.10Å
N4	H17	sing	1.01Å	1.00Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
O1	H24	sing	0.97Å	0.95Å
N4	H23	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	N4	110.3°	109.5°
C17	C16	N3	108.7°	109.4°
C17	C16	H14	109.7°	109.5°
C17	C16	H13	109.6°	109.5°
C16	C17	H15	109.3°	109.5°
C16	C17	H16	109.3°	109.5°
C17	N4	C14	113.5°	109.6°
N4	C17	H15	109.3°	109.5°
N4	C17	H16	109.3°	109.5°
C17	N4	H17	108.5°	109.4°
C17	N4	H23	108.4°	109.5°
C16	N3	C15	118.1°	110.8°
C16	N3	C8	119.3°	111.0°
N3	C16	H14	109.6°	109.5°
N3	C16	H13	109.7°	109.4°
N4	C14	C15	113.0°	109.5°
C14	N4	H17	108.5°	109.5°
N4	C14	H9	108.6°	109.5°
N4	C14	H10	108.6°	109.5°
C14	N4	H23	108.5°	109.5°
C14	C15	N3	105.5°	109.3°
C14	C15	H12	110.5°	109.5°
C14	C15	H11	110.5°	109.5°
C15	C14	H9	108.6°	109.4°
C15	C14	H10	108.6°	109.5°
C15	N3	C8	122.7°	111.0°
N3	C15	H12	110.4°	109.5°
N3	C15	H11	110.4°	109.5°
N3	C8	C9	120.2°	120.0°
N3	C8	C13	122.2°	119.9°
C9	C8	C13	117.7°	120.1°
C8	C9	C10	121.0°	120.1°
C8	C9	H5	119.5°	120.0°
C8	C13	C12	121.0°	120.0°
C8	C13	H8	119.5°	120.0°
C9	C10	C11	122.2°	119.9°
C9	C10	H6	118.9°	120.1°
C10	C9	H5	119.5°	119.9°
C13	C12	C11	121.6°	119.9°
C13	C12	H7	119.2°	120.0°
C12	C13	H8	119.5°	120.0°
C10	C11	C12	116.6°	119.9°
C10	C11	C5	117.8°	120.1°
C11	C10	H6	118.9°	120.0°
C12	C11	C5	125.5°	120.1°
C11	C12	H7	119.2°	120.0°
C11	C5	N1	124.5°	126.2°
C11	C5	C6	130.0°	126.2°
N1	C5	C6	105.5°	107.5°
C5	N1	N2	108.0°	110.0°
C5	C6	C4	131.3°	133.7°
C5	C6	C7	109.9°	106.3°
N1	N2	C7	111.4°	109.3°
N1	N2	H4	124.3°	125.4°
C4	C6	C7	118.7°	120.0°
C6	C4	C3	119.9°	120.0°
C6	C4	H3	120.1°	120.0°
C6	C7	N2	105.3°	106.9°
C6	C7	C1	122.1°	119.6°
N2	C7	C1	132.7°	133.6°
C7	N2	H4	124.3°	125.3°
C4	C3	C2	121.7°	120.5°
C4	C3	H2	119.2°	119.8°
C3	C4	H3	120.0°	120.0°
C7	C1	C2	118.9°	119.6°
C7	C1	H1	120.5°	120.1°
C3	C2	C1	118.7°	120.4°
C3	C2	C21	118.7°	119.8°
C2	C3	H2	119.1°	119.8°
C1	C2	C21	122.7°	119.8°
C2	C1	H1	120.6°	120.2°
C2	C21	C20	119.7°	120.0°
C2	C21	C22	121.5°	120.1°
C20	C21	C22	118.7°	119.9°
C21	C20	C19	120.9°	119.9°
C21	C20	H19	119.6°	120.1°
C21	C22	C23	120.3°	119.9°
C21	C22	H20	119.8°	120.0°
C20	C19	C18	119.8°	120.0°
C19	C20	H19	119.5°	120.0°
C20	C19	H18	120.1°	120.0°
C22	C23	C18	120.3°	120.1°
C22	C23	H21	119.9°	119.9°
C23	C22	H20	119.8°	120.1°
C19	C18	C23	120.0°	120.1°
C19	C18	O1	118.9°	119.9°
C18	C19	H18	120.1°	119.9°
C23	C18	O1	121.1°	119.9°
C18	C23	H21	119.9°	120.0°
C18	O1	H24	109.5°	114.0°
H12	C15	H11	109.4°	109.5°
H14	C16	H13	109.5°	109.5°
H15	C17	H16	109.5°	109.5°
H17	N4	H23	109.5°	109.4°
H9	C14	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	N4	H15	120.1°	120.0°
C16	C17	N4	H16	120.1°	120.0°
C17	C16	N3	H14	119.9°	120.0°
C17	C16	N3	H13	119.9°	120.0°
C16	C17	N4	C14	61.7°	60.7°
C17	C16	N3	C15	27.4°	58.5°
C17	C16	N3	C8	151.3°	177.6°
C17	C16	H14	H13	120.3°	120.1°
C16	C17	H15	H16	119.6°	120.0°
C16	C17	N4	H17	177.6°	179.3°
C16	C17	N4	H23	58.8°	59.3°
N4	C17	C16	N3	35.8°	59.1°
C17	N4	C14	H17	120.6°	120.0°
C17	N4	C14	H23	120.6°	120.0°
C17	N4	C14	C15	22.0°	60.8°
N4	C17	C16	H14	84.1°	179.1°
N4	C17	C16	H13	155.7°	60.8°
N4	C17	H15	H16	119.6°	120.0°
C17	N4	H17	H23	118.1°	120.0°
C17	N4	C14	H9	98.5°	179.2°
C17	N4	C14	H10	142.6°	59.3°
C16	N3	C15	C14	65.3°	58.6°
C16	N3	C15	C8	178.7°	123.8°
C16	N3	C8	C9	34.3°	56.3°
C16	N3	C8	C13	144.6°	123.5°
C16	N3	C15	H12	54.1°	61.4°
C16	N3	C15	H11	175.3°	178.5°
N3	C16	H14	H13	120.3°	120.0°
N3	C16	C17	H15	84.3°	60.8°
N3	C16	C17	H16	156.0°	179.2°
N4	C14	C15	H9	120.5°	120.0°
N4	C14	C15	H10	120.5°	120.0°
N4	C14	C15	N3	36.5°	59.2°
N4	C14	C15	H12	82.9°	60.8°
N4	C14	C15	H11	155.9°	179.2°
C14	N4	C17	H15	58.4°	59.2°
C14	N4	C17	H16	178.2°	179.2°
C14	N4	H17	H23	118.2°	120.0°
N4	C14	H9	H10	118.4°	120.0°
C14	C15	N3	H12	119.4°	120.0°
C14	C15	N3	H11	119.4°	120.0°
C14	C15	N3	C8	113.4°	177.6°
C14	C15	H12	H11	121.8°	120.1°
C15	C14	N4	H17	142.7°	179.2°
C15	C14	H9	H10	118.4°	120.0°
C15	C14	N4	H23	98.5°	59.3°
C15	N3	C8	C9	147.0°	180.0°
C15	N3	C8	C13	34.1°	0.3°
N3	C15	H12	H11	121.8°	120.0°
C15	N3	C16	H14	147.3°	178.6°
C15	N3	C16	H13	92.4°	61.4°
N3	C15	C14	H9	157.0°	179.3°
N3	C15	C14	H10	84.0°	60.8°
N3	C8	C9	C13	179.0°	179.7°
N3	C8	C9	C10	179.4°	180.0°
N3	C8	C13	C12	179.2°	179.9°
N3	C8	C9	H5	0.6°	0.0°
N3	C8	C13	H8	0.8°	0.0°
C8	N3	C15	H12	127.2°	62.4°
C8	N3	C15	H11	6.0°	57.6°
C8	N3	C16	H14	31.4°	57.6°
C8	N3	C16	H13	88.8°	62.4°
C8	C9	C10	H5	180.0°	180.0°
C9	C8	C13	C12	0.2°	0.3°
C8	C9	C10	C11	0.5°	0.1°
C8	C9	C10	H6	179.5°	179.9°
C9	C8	C13	H8	179.8°	179.7°
C13	C8	C9	C10	0.5°	0.3°
C8	C13	C12	H8	180.0°	179.9°
C8	C13	C12	C11	0.1°	0.1°
C13	C8	C9	H5	179.5°	179.7°
C8	C13	C12	H7	179.9°	180.0°
C9	C10	C11	H6	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.2°
C9	C10	C11	C5	179.8°	180.0°
C13	C12	C11	C10	0.1°	0.2°
C13	C12	C11	H7	180.0°	180.0°
C13	C12	C11	C5	179.6°	180.0°
C10	C11	C12	C5	179.5°	179.8°
C10	C11	C5	N1	1.0°	35.1°
C10	C11	C5	C6	179.7°	145.0°
C11	C10	C9	H5	179.5°	180.0°
C10	C11	C12	H7	179.9°	179.8°
C12	C11	C5	N1	179.4°	144.7°
C12	C11	C5	C6	0.2°	35.3°
C12	C11	C10	H6	179.7°	179.8°
C11	C12	C13	H8	180.0°	180.0°
C11	C5	N1	C6	179.4°	180.0°
C11	C5	N1	N2	179.4°	180.0°
C11	C5	C6	C4	0.1°	0.1°
C11	C5	C6	C7	179.4°	180.0°
C5	C11	C10	H6	0.1°	0.0°
C5	C11	C12	H7	0.4°	0.0°
N1	C5	C6	C4	179.5°	180.0°
N1	C5	C6	C7	0.0°	0.0°
C5	N1	N2	C7	0.0°	0.0°
C5	N1	N2	H4	180.0°	180.0°
C6	C5	N1	N2	0.0°	0.0°
C5	C6	C4	C7	179.4°	179.9°
C5	C6	C7	N2	0.0°	0.0°
C5	C6	C4	C3	179.8°	179.9°
C5	C6	C7	C1	180.0°	179.8°
C5	C6	C4	H3	0.2°	0.0°
N1	N2	C7	C6	0.0°	0.1°
N1	N2	C7	H4	180.0°	179.9°
N1	N2	C7	C1	180.0°	179.7°
C4	C6	C7	N2	179.6°	180.0°
C6	C4	C3	H3	180.0°	180.0°
C4	C6	C7	C1	0.5°	0.2°
C6	C4	C3	C2	0.0°	0.0°
C6	C4	C3	H2	179.9°	180.0°
C6	C7	N2	C1	180.0°	179.8°
C7	C6	C4	C3	0.3°	0.0°
C6	C7	C1	C2	0.3°	0.4°
C7	C6	C4	H3	179.7°	180.0°
C6	C7	N2	H4	180.0°	180.0°
C6	C7	C1	H1	179.7°	179.9°
N2	C7	C1	C2	179.8°	179.8°
N2	C7	C1	H1	0.2°	0.2°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	C1	0.2°	0.3°
C4	C3	C2	C21	179.8°	180.0°
C7	C1	C2	C3	0.0°	0.5°
C7	C1	C2	H1	180.0°	179.6°
C7	C1	C2	C21	179.7°	179.8°
C1	C7	N2	H4	0.0°	0.2°
C3	C2	C1	C21	179.7°	179.8°
C3	C2	C21	C20	0.3°	0.0°
C3	C2	C21	C22	179.9°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C3	C2	C1	H1	180.0°	179.9°
C1	C2	C21	C20	180.0°	179.7°
C1	C2	C21	C22	0.5°	0.0°
C1	C2	C3	H2	179.9°	179.8°
C2	C21	C20	C22	179.6°	179.7°
C2	C21	C20	C19	179.7°	180.0°
C2	C21	C22	C23	179.1°	179.7°
C2	C21	C22	H20	0.9°	0.2°
C2	C21	C20	H19	0.4°	0.4°
C21	C2	C3	H2	0.2°	0.0°
C21	C2	C1	H1	0.3°	0.1°
C21	C20	C19	H19	180.0°	179.6°
C20	C21	C22	C23	0.5°	0.0°
C21	C20	C19	C18	0.1°	0.6°
C20	C21	C22	H20	179.5°	179.9°
C21	C20	C19	H18	179.9°	180.0°
C22	C21	C20	C19	0.1°	0.3°
C21	C22	C23	H20	180.0°	179.9°
C21	C22	C23	C18	1.2°	0.1°
C21	C22	C23	H21	178.8°	180.0°
C22	C21	C20	H19	179.9°	179.9°
C20	C19	C18	H18	180.0°	179.4°
C20	C19	C18	C23	0.9°	0.6°
C20	C19	C18	O1	179.9°	179.7°
C22	C23	C18	C19	1.4°	0.3°
C22	C23	C18	H21	180.0°	180.0°
C22	C23	C18	O1	179.4°	179.9°
C19	C18	C23	O1	179.2°	179.7°
C19	C18	C23	H21	178.6°	179.7°
C18	C19	C20	H19	179.8°	179.8°
C19	C18	O1	H24	180.0°	90.3°
C18	C23	C22	H20	178.8°	179.9°
C23	C18	C19	H18	179.1°	180.0°
C23	C18	O1	H24	0.8°	90.1°
O1	C18	C23	H21	0.6°	0.0°
O1	C18	C19	H18	0.1°	0.3°
H21	C23	C22	H20	1.2°	0.1°
H19	C20	C19	H18	0.2°	0.4°
H2	C3	C4	H3	0.1°	0.0°
H6	C10	C9	H5	0.5°	0.1°
H7	C12	C13	H8	0.0°	0.0°
H12	C15	C14	H9	37.6°	59.3°
H12	C15	C14	H10	156.6°	179.2°
H11	C15	C14	H9	83.6°	60.8°
H11	C15	C14	H10	35.3°	59.1°
H14	C16	C17	H15	155.8°	59.2°
H14	C16	C17	H16	36.1°	60.8°
H13	C16	C17	H15	35.6°	179.2°
H13	C16	C17	H16	84.1°	59.3°
H15	C17	N4	H17	62.2°	60.8°
H15	C17	N4	H23	179.0°	179.3°
H16	C17	N4	H17	57.5°	59.2°
H16	C17	N4	H23	61.3°	60.7°
H17	N4	C14	H9	22.1°	59.2°
H17	N4	C14	H10	96.8°	60.7°
H9	C14	N4	H23	141.0°	60.7°
H10	C14	N4	H23	22.0°	179.3°

Release date:	2021-12-01
Definition date:	2021-06-28
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7OZB