81N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C2	N1	sing	1.36Å	1.35Å	Aromatic
C2	C22	doub	1.35Å	1.37Å	Aromatic
N1	C3	sing	1.38Å	1.38Å	Aromatic
O1	C4	doub	1.22Å	1.23Å
C22	CL2	sing	1.74Å	1.71Å
C22	C21	sing	1.40Å	1.39Å	Aromatic
C3	C4	sing	1.46Å	1.47Å
C3	C21	doub	1.38Å	1.39Å	Aromatic
C4	N2	sing	1.35Å	1.36Å
S1	C20	sing	1.76Å	1.74Å	Aromatic
S1	C5	sing	1.76Å	1.75Å	Aromatic
C21	CL1	sing	1.74Å	1.72Å
O3	C18	doub	1.21Å	1.25Å
C19	C20	sing	1.39Å	1.39Å	Aromatic
C19	C17	doub	1.39Å	1.40Å	Aromatic
N2	C5	sing	1.38Å	1.37Å
C20	C6	doub	1.40Å	1.40Å	Aromatic
C5	N3	doub	1.29Å	1.30Å	Aromatic
C18	C17	sing	1.47Å	1.49Å
C18	O4	sing	1.35Å	1.25Å
C17	C16	sing	1.40Å	1.40Å	Aromatic
C6	N3	sing	1.34Å	1.38Å	Aromatic
C6	C7	sing	1.42Å	1.39Å	Aromatic
C16	C7	doub	1.36Å	1.38Å	Aromatic
C7	O2	sing	1.36Å	1.37Å
C9	C8	sing	1.53Å	1.51Å
O2	C8	sing	1.43Å	1.44Å
C8	C10	sing	1.51Å	1.51Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C10	C15	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C8	H1	sing	1.09Å	1.10Å
C9	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.08Å	1.08Å
O4	H13	sing	0.97Å	0.95Å
N1	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
C12	H16	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	123.1°	125.5°
C1	C2	C22	129.1°	125.6°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.5°
C2	C1	H11	109.4°	109.5°
N1	C2	C22	107.8°	108.9°
C2	N1	C3	109.9°	108.7°
C2	N1	H14	125.1°	125.7°
C2	C22	CL2	125.0°	126.0°
C2	C22	C21	108.4°	107.9°
N1	C3	C4	119.7°	126.2°
N1	C3	C21	106.7°	107.5°
C3	N1	H14	125.1°	125.7°
O1	C4	C3	121.1°	120.0°
O1	C4	N2	122.9°	120.0°
CL2	C22	C21	126.6°	126.0°
C22	C21	C3	107.2°	107.0°
C22	C21	CL1	125.2°	126.5°
C4	C3	C21	133.6°	126.3°
C3	C4	N2	116.0°	120.0°
C3	C21	CL1	127.6°	126.5°
C4	N2	C5	124.0°	120.0°
C4	N2	H15	118.0°	120.0°
C20	S1	C5	87.7°	90.4°
S1	C20	C19	129.1°	131.1°
S1	C20	C6	109.5°	108.4°
S1	C5	N2	121.9°	124.8°
S1	C5	N3	117.2°	110.3°
O3	C18	C17	117.9°	120.0°
O3	C18	O4	124.7°	120.0°
C20	C19	C17	118.9°	120.1°
C19	C20	C6	121.3°	120.5°
C20	C19	H8	120.6°	120.0°
C19	C17	C18	119.1°	120.2°
C19	C17	C16	119.8°	119.6°
C17	C19	H8	120.5°	120.0°
N2	C5	N3	120.9°	124.8°
C5	N2	H15	118.0°	120.0°
C20	C6	N3	115.7°	112.9°
C20	C6	C7	119.1°	118.6°
C5	N3	C6	109.0°	118.0°
C17	C18	O4	117.4°	120.0°
C18	C17	C16	121.1°	120.1°
C18	O4	H13	109.5°	117.0°
C17	C16	C7	120.6°	120.5°
C17	C16	H7	119.7°	119.7°
N3	C6	C7	125.2°	128.6°
C6	C7	C16	120.2°	120.7°
C6	C7	O2	115.4°	119.6°
C16	C7	O2	124.4°	119.7°
C7	C16	H7	119.7°	119.8°
C7	O2	C8	120.0°	117.0°
C9	C8	O2	106.7°	109.5°
C9	C8	C10	114.1°	109.5°
C9	C8	H1	109.0°	109.4°
C8	C9	H2	109.5°	109.5°
C8	C9	H3	109.5°	109.5°
C8	C9	H4	109.5°	109.5°
O2	C8	C10	108.1°	109.5°
O2	C8	H1	109.9°	109.5°
C8	C10	C11	120.4°	120.0°
C8	C10	C15	120.6°	120.1°
C10	C8	H1	109.0°	109.4°
C10	C11	C12	120.4°	120.0°
C11	C10	C15	119.0°	120.0°
C10	C11	H5	119.8°	120.0°
C11	C12	C13	120.0°	120.0°
C12	C11	H5	119.8°	120.0°
C11	C12	H16	120.0°	120.0°
C10	C15	C14	120.3°	120.0°
C10	C15	H17	119.9°	120.0°
C12	C13	C14	120.0°	120.0°
C12	C13	H12	120.0°	120.0°
C13	C12	H16	120.0°	120.0°
C15	C14	C13	120.2°	120.0°
C15	C14	H6	119.9°	120.0°
C14	C15	H17	119.8°	120.0°
C13	C14	H6	119.9°	120.0°
C14	C13	H12	120.0°	120.0°
H2	C9	H3	109.5°	109.4°
H2	C9	H4	109.5°	109.4°
H3	C9	H4	109.5°	109.5°
H9	C1	H10	109.4°	109.4°
H9	C1	H11	109.5°	109.5°
H10	C1	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C22	179.7°	179.7°
C1	C2	N1	C3	179.7°	179.7°
C1	C2	C22	CL2	0.1°	0.3°
C1	C2	C22	C21	179.8°	179.7°
C2	C1	H9	H10	120.0°	120.0°
C2	C1	H9	H11	120.0°	120.1°
C2	C1	H10	H11	120.0°	120.1°
C1	C2	N1	H14	0.2°	0.3°
C2	N1	C3	H14	180.0°	179.9°
N1	C2	C22	CL2	179.6°	179.9°
N1	C2	C22	C21	0.1°	0.0°
C2	N1	C3	C4	179.4°	180.0°
C2	N1	C3	C21	0.1°	0.0°
N1	C2	C1	H9	90.2°	90.1°
N1	C2	C1	H10	149.9°	150.0°
N1	C2	C1	H11	29.9°	30.0°
C22	C2	N1	C3	0.0°	0.0°
C2	C22	CL2	C21	179.7°	180.0°
C2	C22	C21	C3	0.2°	0.0°
C2	C22	C21	CL1	179.3°	180.0°
C22	C2	C1	H9	90.2°	90.3°
C22	C2	C1	H10	29.8°	29.7°
C22	C2	C1	H11	149.8°	149.7°
C22	C2	N1	H14	180.0°	180.0°
N1	C3	C4	O1	9.1°	180.0°
N1	C3	C21	C22	0.2°	0.0°
N1	C3	C4	C21	179.0°	179.9°
N1	C3	C4	N2	171.6°	0.0°
N1	C3	C21	CL1	179.3°	180.0°
O1	C4	C3	N2	179.3°	180.0°
O1	C4	C3	C21	169.9°	0.1°
O1	C4	N2	C5	8.8°	0.0°
O1	C4	N2	H15	171.2°	180.0°
CL2	C22	C21	C3	179.6°	180.0°
CL2	C22	C21	CL1	0.5°	0.0°
C22	C21	C3	C4	179.3°	180.0°
C22	C21	C3	CL1	179.1°	180.0°
C4	C3	C21	CL1	1.6°	0.0°
C3	C4	N2	C5	170.5°	180.0°
C4	C3	N1	H14	0.6°	0.1°
C3	C4	N2	H15	9.5°	0.0°
C21	C3	C4	N2	9.4°	179.9°
C21	C3	N1	H14	179.9°	180.0°
C4	N2	C5	S1	14.0°	0.3°
C4	N2	C5	H15	180.0°	180.0°
C4	N2	C5	N3	165.1°	180.0°
S1	C20	C19	C6	179.7°	179.7°
S1	C20	C19	C17	179.6°	179.7°
C20	S1	C5	N2	171.7°	179.9°
C20	S1	C5	N3	9.2°	0.3°
S1	C20	C6	N3	0.5°	0.3°
S1	C20	C6	C7	179.7°	179.7°
S1	C20	C19	H8	0.4°	0.3°
C5	S1	C20	C19	174.8°	179.9°
S1	C5	N2	N3	179.1°	179.7°
C5	S1	C20	C6	4.9°	0.3°
S1	C5	N3	C6	10.3°	0.2°
S1	C5	N2	H15	166.0°	179.7°
O3	C18	C17	C19	6.3°	180.0°
O3	C18	C17	O4	178.9°	180.0°
O3	C18	C17	C16	173.6°	0.0°
O3	C18	O4	H13	0.0°	0.0°
C20	C19	C17	H8	180.0°	180.0°
C20	C19	C17	C18	179.3°	180.0°
C20	C19	C17	C16	0.8°	0.0°
C19	C20	C6	N3	179.2°	180.0°
C19	C20	C6	C7	0.1°	0.0°
C17	C19	C20	C6	0.7°	0.0°
C19	C17	C18	C16	179.9°	180.0°
C19	C17	C18	O4	172.6°	0.1°
C19	C17	C16	C7	0.1°	0.0°
C19	C17	C16	H7	179.9°	180.0°
N2	C5	N3	C6	170.6°	180.0°
C20	C6	N3	C5	6.1°	0.0°
C20	C6	N3	C7	179.1°	180.0°
C20	C6	C7	C16	0.8°	0.0°
C20	C6	C7	O2	179.0°	180.0°
C6	C20	C19	H8	179.3°	180.0°
C5	N3	C6	C7	173.0°	180.0°
N3	C5	N2	H15	15.0°	0.0°
C18	C17	C16	C7	180.0°	180.0°
C18	C17	C16	H7	0.0°	0.0°
C18	C17	C19	H8	0.7°	0.0°
C17	C18	O4	H13	178.8°	180.0°
O4	C18	C17	C16	7.5°	179.9°
C17	C16	C7	C6	0.7°	0.0°
C17	C16	C7	H7	180.0°	180.0°
C17	C16	C7	O2	178.7°	180.0°
C16	C17	C19	H8	179.2°	180.0°
N3	C6	C7	C16	179.9°	180.0°
N3	C6	C7	O2	2.0°	0.0°
C6	C7	C16	O2	178.0°	180.0°
C6	C7	O2	C8	129.1°	174.6°
C6	C7	C16	H7	179.3°	180.0°
C16	C7	O2	C8	52.8°	5.4°
C7	O2	C8	C9	28.1°	84.5°
C7	O2	C8	C10	151.2°	155.5°
C7	O2	C8	H1	89.9°	35.5°
O2	C7	C16	H7	1.3°	0.0°
C9	C8	O2	C10	123.1°	120.0°
C9	C8	O2	H1	118.0°	120.0°
C9	C8	C10	H1	122.0°	119.9°
C9	C8	C10	C11	80.9°	79.7°
C9	C8	C10	C15	99.3°	100.0°
C8	C9	H2	H3	120.0°	120.0°
C8	C9	H2	H4	120.0°	120.0°
C8	C9	H3	H4	120.0°	120.0°
O2	C8	C10	H1	119.5°	120.1°
O2	C8	C10	C11	37.6°	40.3°
O2	C8	C10	C15	142.2°	140.0°
O2	C8	C9	H2	180.0°	60.0°
O2	C8	C9	H3	60.0°	180.0°
O2	C8	C9	H4	60.0°	60.0°
C8	C10	C11	C15	179.8°	179.7°
C8	C10	C11	C12	179.8°	180.0°
C8	C10	C15	C14	179.9°	180.0°
C10	C8	C9	H2	60.7°	180.0°
C10	C8	C9	H3	59.3°	60.0°
C10	C8	C9	H4	179.3°	60.0°
C8	C10	C11	H5	0.2°	0.1°
C8	C10	C15	H17	0.1°	0.0°
C10	C11	C12	H5	180.0°	179.9°
C10	C11	C12	C13	0.4°	0.0°
C11	C10	C15	C14	0.3°	0.3°
C11	C10	C8	H1	157.1°	160.4°
C10	C11	C12	H16	179.6°	179.9°
C11	C10	C15	H17	179.7°	179.7°
C12	C11	C10	C15	0.5°	0.3°
C11	C12	C13	H16	180.0°	179.9°
C11	C12	C13	C14	0.1°	0.2°
C11	C12	C13	H12	179.9°	179.8°
C10	C15	C14	H17	180.0°	180.0°
C10	C15	C14	C13	0.0°	0.0°
C15	C10	C8	H1	22.7°	20.0°
C15	C10	C11	H5	179.5°	179.8°
C10	C15	C14	H6	179.9°	179.7°
C12	C13	C14	C15	0.1°	0.2°
C12	C13	C14	H12	180.0°	180.0°
C13	C12	C11	H5	179.6°	180.0°
C12	C13	C14	H6	180.0°	180.0°
C15	C14	C13	H6	180.0°	179.8°
C15	C14	C13	H12	179.9°	179.8°
C14	C13	C12	H16	179.9°	179.8°
C13	C14	C15	H17	180.0°	179.9°
H1	C8	C9	H2	61.3°	60.0°
H1	C8	C9	H3	178.7°	60.0°
H1	C8	C9	H4	58.7°	180.0°
H2	C9	H3	H4	120.0°	119.9°
H5	C11	C12	H16	0.4°	0.0°
H6	C14	C13	H12	0.1°	0.0°
H6	C14	C15	H17	0.1°	0.3°
H9	C1	H10	H11	120.0°	120.0°
H12	C13	C12	H16	0.1°	0.1°

Release date:	2022-09-28
Definition date:	2021-09-26
Last modified:	2022-09-23
Release status:	REL
Processing site:	PDBE
Derived from:	7PQL