TNC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	0.00Å	1.39Å	Aromatic
C2	C3	sing	0.00Å	1.38Å	Aromatic
C2	C7	sing	0.00Å	1.40Å	Aromatic
C1	C6	sing	0.00Å	1.39Å	Aromatic
C1	HC1	sing	0.00Å	1.10Å
C6	C5	doub	0.00Å	1.38Å	Aromatic
C6	HC6	sing	0.00Å	1.10Å
C5	C4	sing	0.00Å	1.40Å	Aromatic
C5	HC5	sing	0.00Å	1.10Å
C4	C3	doub	0.00Å	1.39Å	Aromatic
C4	O1	sing	0.00Å	1.38Å
C3	C10	sing	0.00Å	1.39Å	Aromatic
O1	HO1	sing	0.00Å	0.95Å
C8	C7	doub	0.00Å	1.39Å	Aromatic
C8	C9	sing	0.00Å	1.40Å	Aromatic
C8	C11	sing	0.00Å	1.41Å
C7	HC7	sing	0.00Å	1.10Å
C10	C9	doub	0.00Å	1.38Å	Aromatic
C10	O2	sing	0.00Å	1.37Å
C9	C14	sing	0.00Å	1.38Å
O2	HO2	sing	0.00Å	0.95Å
C12	C11	sing	0.00Å	1.40Å
C12	C13	sing	0.00Å	1.40Å
C12	C15	sing	0.00Å	1.38Å
C12	HC12	sing	0.00Å	1.12Å
C11	H111	sing	0.00Å	1.12Å
C11	H112	sing	0.00Å	1.11Å
C14	C13	doub	0.00Å	1.39Å
C14	O3	sing	0.00Å	1.39Å
C13	C18	sing	0.00Å	1.38Å
O3	HO3	sing	0.00Å	0.95Å
C15	C16	sing	0.00Å	1.38Å
C15	N1	sing	0.00Å	1.42Å
C15	HC15	sing	0.00Å	1.12Å
C16	C17	sing	0.00Å	1.37Å
C16	O5	doub	0.00Å	1.39Å
C17	C18	doub	0.00Å	1.39Å
C17	C19	sing	0.00Å	1.46Å
C18	O4	sing	0.00Å	1.39Å
O4	HO4	sing	0.00Å	0.95Å
C19	N2	sing	0.00Å	1.36Å
C19	O6	doub	0.00Å	1.23Å
N2	HN21	sing	0.00Å	1.02Å
N2	HN22	sing	0.00Å	1.02Å
N1	C20	sing	0.00Å	1.44Å
N1	C21	sing	0.00Å	1.45Å
C20	H201	sing	0.00Å	1.12Å
C20	H202	sing	0.00Å	1.11Å
C20	H203	sing	0.00Å	1.12Å
C21	H211	sing	0.00Å	1.12Å
C21	H212	sing	0.00Å	1.11Å
C21	H213	sing	0.00Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	117.7°	90.0°
C1	C2	C7	122.5°	90.0°
C2	C1	C6	120.8°	90.0°
C2	C1	HC1	119.7°	90.0°
C3	C2	C7	119.0°	90.0°
C2	C3	C4	121.4°	90.0°
C2	C3	C10	118.1°	90.0°
C2	C7	C8	120.4°	90.0°
C2	C7	HC7	120.0°	90.0°
C6	C1	HC1	119.5°	90.0°
C1	C6	C5	121.9°	90.0°
C1	C6	HC6	119.5°	90.0°
C5	C6	HC6	118.7°	90.0°
C6	C5	C4	117.4°	90.0°
C6	C5	HC5	120.5°	90.0°
C4	C5	HC5	122.1°	90.0°
C5	C4	C3	120.7°	90.0°
C5	C4	O1	119.4°	90.0°
C3	C4	O1	119.9°	90.0°
C4	C3	C10	120.5°	90.0°
C4	O1	HO1	119.4°	90.0°
C3	C10	C9	123.5°	90.0°
C3	C10	O2	115.8°	90.0°
C7	C8	C9	118.9°	90.0°
C7	C8	C11	120.1°	90.0°
C8	C7	HC7	119.6°	90.0°
C9	C8	C11	114.9°	90.0°
C8	C9	C10	117.8°	90.0°
C8	C9	C14	119.4°	90.0°
C8	C11	C12	116.8°	90.0°
C8	C11	H111	109.6°	90.0°
C8	C11	H112	109.6°	90.0°
C9	C10	O2	120.7°	90.0°
C10	C9	C14	122.8°	90.0°
C10	O2	HO2	115.8°	90.0°
C9	C14	C13	122.2°	90.0°
C9	C14	O3	119.6°	90.0°
C11	C12	C13	117.3°	90.0°
C11	C12	C15	120.7°	90.0°
C11	C12	HC12	94.4°	90.0°
C12	C11	H111	109.6°	90.0°
C12	C11	H112	109.6°	90.0°
C13	C12	C15	117.0°	90.0°
C13	C12	HC12	102.9°	90.0°
C12	C13	C14	116.8°	90.0°
C12	C13	C18	119.3°	90.0°
C15	C12	HC12	95.0°	90.0°
C12	C15	C16	122.8°	90.0°
C12	C15	N1	120.6°	90.0°
C12	C15	HC15	82.2°	90.0°
H111	C11	H112	100.6°	90.0°
C13	C14	O3	118.2°	90.0°
C14	C13	C18	123.8°	90.0°
C14	O3	HO3	119.7°	90.0°
C13	C18	C17	121.5°	90.0°
C13	C18	O4	124.6°	90.0°
C16	C15	N1	112.3°	90.0°
C16	C15	HC15	102.2°	90.0°
C15	C16	C17	118.3°	90.0°
C15	C16	O5	119.3°	90.0°
N1	C15	HC15	107.3°	90.0°
C15	N1	C20	109.2°	90.0°
C15	N1	C21	106.7°	90.0°
C17	C16	O5	122.2°	90.0°
C16	C17	C18	119.4°	90.0°
C16	C17	C19	118.6°	90.0°
C18	C17	C19	122.0°	90.0°
C17	C18	O4	113.9°	90.0°
C17	C19	N2	115.5°	90.0°
C17	C19	O6	127.7°	90.0°
C18	O4	HO4	124.6°	90.0°
N2	C19	O6	116.7°	90.0°
C19	N2	HN21	115.5°	90.0°
C19	N2	HN22	116.7°	90.0°
HN21	N2	HN22	127.8°	90.0°
C20	N1	C21	110.4°	90.0°
N1	C20	H201	112.3°	90.0°
N1	C20	H202	109.2°	90.0°
N1	C20	H203	112.3°	90.0°
N1	C21	H211	113.2°	90.0°
N1	C21	H212	106.7°	90.0°
N1	C21	H213	113.3°	90.0°
H201	C20	H202	112.3°	90.0°
H201	C20	H203	98.1°	90.0°
H202	C20	H203	112.3°	90.0°
H211	C21	H212	113.3°	90.0°
H211	C21	H213	97.2°	90.0°
H212	C21	H213	113.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	170.3°	90.0°
C2	C1	C6	HC1	180.0°	90.0°
C2	C1	C6	C5	1.7°	90.0°
C2	C1	C6	HC6	178.3°	90.0°
C1	C2	C3	C4	2.1°	90.0°
C1	C2	C3	C10	179.0°	90.0°
C1	C2	C7	C8	172.3°	90.0°
C1	C2	C7	HC7	7.7°	90.0°
C3	C2	C1	C6	2.4°	90.0°
C3	C2	C1	HC1	177.6°	90.0°
C2	C3	C4	C5	1.2°	90.0°
C2	C3	C4	C10	178.8°	90.0°
C2	C3	C4	O1	179.7°	90.0°
C3	C2	C7	C8	17.9°	90.0°
C3	C2	C7	HC7	162.1°	90.0°
C2	C3	C10	C9	1.4°	90.0°
C2	C3	C10	O2	179.7°	90.0°
C7	C2	C1	C6	172.4°	90.0°
C7	C2	C1	HC1	7.6°	90.0°
C7	C2	C3	C4	172.5°	90.0°
C7	C2	C3	C10	8.7°	90.0°
C2	C7	C8	HC7	180.0°	90.0°
C2	C7	C8	C9	16.6°	90.0°
C2	C7	C8	C11	167.6°	90.0°
C1	C6	C5	HC6	180.0°	90.0°
C1	C6	C5	C4	0.7°	90.0°
C1	C6	C5	HC5	179.3°	90.0°
HC1	C1	C6	C5	178.3°	90.0°
HC1	C1	C6	HC6	1.7°	90.0°
C6	C5	C4	HC5	180.0°	90.0°
C6	C5	C4	C3	0.4°	90.0°
C6	C5	C4	O1	179.5°	90.0°
HC6	C6	C5	C4	179.3°	90.0°
HC6	C6	C5	HC5	0.7°	90.0°
C5	C4	C3	O1	179.1°	90.0°
C5	C4	C3	C10	180.0°	90.0°
C5	C4	O1	HO1	180.0°	90.0°
HC5	C5	C4	C3	179.6°	90.0°
HC5	C5	C4	O1	0.5°	90.0°
C3	C4	O1	HO1	0.9°	90.0°
C4	C3	C10	C9	177.5°	90.0°
C4	C3	C10	O2	0.9°	90.0°
O1	C4	C3	C10	0.9°	90.0°
C3	C10	C9	C8	2.5°	90.0°
C3	C10	C9	O2	178.3°	90.0°
C3	C10	C9	C14	179.5°	90.0°
C3	C10	O2	HO2	180.0°	90.0°
C7	C8	C9	C11	152.4°	90.0°
C7	C8	C9	C10	6.4°	90.0°
C7	C8	C9	C14	170.7°	90.0°
C7	C8	C11	C12	168.4°	90.0°
C7	C8	C11	H111	66.4°	90.0°
C7	C8	C11	H112	43.1°	90.0°
C9	C8	C7	HC7	163.4°	90.0°
C8	C9	C10	C14	177.0°	90.0°
C8	C9	C10	O2	179.2°	90.0°
C9	C8	C11	C12	39.6°	90.0°
C9	C8	C11	H111	85.7°	90.0°
C9	C8	C11	H112	164.8°	90.0°
C8	C9	C14	C13	2.3°	90.0°
C8	C9	C14	O3	180.0°	90.0°
C11	C8	C7	HC7	12.4°	90.0°
C11	C8	C9	C10	158.8°	90.0°
C11	C8	C9	C14	18.3°	90.0°
C8	C11	C12	H111	125.3°	90.0°
C8	C11	C12	H112	125.2°	90.0°
C8	C11	C12	C13	40.5°	90.0°
C8	C11	C12	C15	165.0°	90.0°
C8	C11	C12	HC12	66.4°	90.0°
C8	C11	H111	H112	115.4°	90.0°
C9	C10	O2	HO2	1.6°	90.0°
C10	C9	C14	C13	179.3°	90.0°
C10	C9	C14	O3	3.0°	90.0°
O2	C10	C9	C14	2.2°	90.0°
C9	C14	C13	C12	2.2°	90.0°
C9	C14	C13	O3	177.8°	90.0°
C9	C14	C13	C18	173.4°	90.0°
C9	C14	O3	HO3	180.0°	90.0°
C11	C12	C13	C15	155.4°	90.0°
C11	C12	C13	HC12	102.0°	90.0°
C11	C12	C15	HC12	98.2°	90.0°
C12	C11	H111	H112	115.3°	90.0°
C11	C12	C13	C14	19.0°	90.0°
C11	C12	C13	C18	165.2°	90.0°
C11	C12	C15	C16	170.6°	90.0°
C11	C12	C15	N1	34.4°	90.0°
C11	C12	C15	HC15	71.1°	90.0°
C13	C12	C15	HC12	107.2°	90.0°
C13	C12	C11	H111	84.7°	90.0°
C13	C12	C11	H112	165.8°	90.0°
C12	C13	C14	C18	175.7°	90.0°
C12	C13	C14	O3	180.0°	90.0°
C13	C12	C15	C16	16.1°	90.0°
C13	C12	C15	N1	171.0°	90.0°
C13	C12	C15	HC15	83.5°	90.0°
C12	C13	C18	C17	2.0°	90.0°
C12	C13	C18	O4	178.2°	90.0°
C15	C12	C11	H111	69.8°	90.0°
C15	C12	C11	H112	39.7°	90.0°
C15	C12	C13	C14	174.4°	90.0°
C15	C12	C13	C18	9.7°	90.0°
C12	C15	C16	N1	156.8°	90.0°
C12	C15	C16	HC15	88.5°	90.0°
C12	C15	N1	HC15	91.0°	90.0°
C12	C15	C16	C17	14.0°	90.0°
C12	C15	C16	O5	171.1°	90.0°
C12	C15	N1	C20	163.8°	90.0°
C12	C15	N1	C21	44.5°	90.0°
HC12	C12	C11	H111	168.3°	90.0°
HC12	C12	C11	H112	58.8°	90.0°
HC12	C12	C13	C14	83.0°	90.0°
HC12	C12	C13	C18	92.8°	90.0°
HC12	C12	C15	C16	91.2°	90.0°
HC12	C12	C15	N1	63.8°	90.0°
HC12	C12	C15	HC15	169.3°	90.0°
C13	C14	O3	HO3	2.2°	90.0°
C14	C13	C18	C17	177.6°	90.0°
C14	C13	C18	O4	2.6°	90.0°
O3	C14	C13	C18	4.3°	90.0°
C13	C18	C17	C16	0.2°	90.0°
C13	C18	C17	O4	179.8°	90.0°
C13	C18	C17	C19	179.9°	90.0°
C13	C18	O4	HO4	180.0°	90.0°
C16	C15	N1	HC15	111.6°	90.0°
C15	C16	C17	O5	174.7°	90.0°
C15	C16	C17	C18	5.4°	90.0°
C15	C16	C17	C19	174.3°	90.0°
C16	C15	N1	C20	38.8°	90.0°
C16	C15	N1	C21	158.1°	90.0°
N1	C15	C16	C17	170.8°	90.0°
N1	C15	C16	O5	14.3°	90.0°
C15	N1	C20	C21	117.0°	90.0°
C15	N1	C20	H201	54.7°	90.0°
C15	N1	C20	H202	180.0°	90.0°
C15	N1	C20	H203	54.8°	90.0°
C15	N1	C21	H211	54.7°	90.0°
C15	N1	C21	H212	180.0°	90.0°
C15	N1	C21	H213	54.7°	90.0°
HC15	C15	C16	C17	74.5°	90.0°
HC15	C15	C16	O5	100.4°	90.0°
HC15	C15	N1	C20	72.8°	90.0°
HC15	C15	N1	C21	46.5°	90.0°
C16	C17	C18	C19	179.6°	90.0°
C16	C17	C18	O4	179.6°	90.0°
C16	C17	C19	N2	22.5°	90.0°
C16	C17	C19	O6	158.9°	90.0°
O5	C16	C17	C18	179.9°	90.0°
O5	C16	C17	C19	0.4°	90.0°
C17	C18	O4	HO4	0.2°	90.0°
C18	C17	C19	N2	157.8°	90.0°
C18	C17	C19	O6	20.8°	90.0°
C19	C17	C18	O4	0.0°	90.0°
C17	C19	N2	O6	178.7°	90.0°
C17	C19	N2	HN21	180.0°	90.0°
C17	C19	N2	HN22	1.3°	90.0°
C19	N2	HN21	HN22	178.6°	90.0°
O6	C19	N2	HN21	1.3°	90.0°
O6	C19	N2	HN22	180.0°	90.0°
N1	C20	H201	H202	123.6°	90.0°
N1	C20	H201	H203	118.2°	90.0°
N1	C20	H202	H203	125.2°	90.0°
C20	N1	C21	H211	63.8°	90.0°
C20	N1	C21	H212	61.4°	90.0°
C20	N1	C21	H213	173.3°	90.0°
C21	N1	C20	H201	171.7°	90.0°
C21	N1	C20	H202	63.0°	90.0°
C21	N1	C20	H203	62.2°	90.0°
N1	C21	H211	H212	121.7°	90.0°
N1	C21	H211	H213	119.2°	90.0°
N1	C21	H212	H213	125.3°	90.0°
H201	C20	H202	H203	109.5°	90.0°
H211	C21	H212	H213	109.5°	90.0°

Definition date:	2003-01-03
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1N5Q