58L

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C20	doub	1.38Å	1.39Å	Aromatic
C19	C18	sing	1.40Å	1.39Å	Aromatic
C20	C1	sing	1.39Å	1.40Å	Aromatic
N17	C18	sing	1.39Å	1.40Å
N17	C15	sing	1.33Å	1.41Å
C18	C3	doub	1.39Å	1.39Å	Aromatic
C1	C2	doub	1.37Å	1.40Å	Aromatic
O16	C15	doub	1.21Å	1.23Å
C15	C7	sing	1.50Å	1.42Å
C3	C2	sing	1.41Å	1.40Å	Aromatic
C3	C4	sing	1.47Å	1.40Å
C7	C8	sing	1.53Å	1.56Å
C7	N6	sing	1.46Å	1.50Å
C8	C9	sing	1.51Å	1.39Å
C4	N6	sing	1.33Å	1.35Å
C4	O5	doub	1.22Å	1.23Å
C9	C14	doub	1.38Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
N17	H10	sing	0.97Å	1.00Å
C19	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.08Å	1.08Å
N6	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	C18	119.3°	120.7°
C19	C20	C1	120.3°	120.0°
C19	C20	H6	119.8°	120.1°
C20	C19	H11	120.4°	119.6°
C19	C18	N17	114.4°	117.3°
C19	C18	C3	120.7°	119.4°
C18	C19	H11	120.3°	119.6°
C20	C1	C2	120.1°	120.1°
C1	C20	H6	119.8°	120.0°
C20	C1	H12	119.9°	120.0°
C18	N17	C15	122.3°	125.3°
N17	C18	C3	124.9°	123.3°
C18	N17	H10	118.9°	117.2°
N17	C15	O16	116.6°	119.0°
N17	C15	C7	121.8°	122.0°
C15	N17	H10	118.9°	117.5°
C18	C3	C2	119.9°	119.3°
C18	C3	C4	124.7°	123.1°
C1	C2	C3	119.7°	120.5°
C2	C1	H12	119.9°	120.0°
C1	C2	H13	120.2°	119.7°
O16	C15	C7	121.5°	119.0°
C15	C7	C8	115.2°	109.6°
C15	C7	N6	107.3°	108.9°
C15	C7	H1	105.9°	109.7°
C2	C3	C4	115.5°	117.6°
C3	C2	H13	120.2°	119.8°
C3	C4	N6	122.4°	124.5°
C3	C4	O5	119.7°	117.7°
C8	C7	N6	117.8°	109.6°
C7	C8	C9	116.0°	109.5°
C8	C7	H1	104.4°	109.6°
C7	C8	H2	107.8°	109.4°
C7	C8	H3	107.8°	109.5°
C7	N6	C4	123.1°	121.5°
N6	C7	H1	105.1°	109.6°
C7	N6	H14	118.5°	119.3°
C8	C9	C14	125.7°	120.0°
C8	C9	C10	116.5°	120.0°
C9	C8	H2	107.8°	109.5°
C9	C8	H3	107.8°	109.5°
N6	C4	O5	117.9°	117.8°
C4	N6	H14	118.4°	119.2°
C14	C9	C10	117.7°	120.0°
C9	C14	C13	120.2°	120.0°
C9	C14	H9	119.9°	120.0°
C9	C10	C11	122.1°	120.0°
C9	C10	H4	119.0°	120.0°
C14	C13	C12	121.0°	120.0°
C14	C13	H5	119.5°	119.9°
C13	C14	H9	119.9°	120.0°
C10	C11	C12	119.8°	120.0°
C11	C10	H4	119.0°	120.0°
C10	C11	H8	120.1°	120.0°
C13	C12	C11	119.1°	120.0°
C12	C13	H5	119.5°	120.1°
C13	C12	H7	120.4°	120.0°
C11	C12	H7	120.4°	120.0°
C12	C11	H8	120.1°	120.0°
H2	C8	H3	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	C18	H11	180.0°	179.9°
C19	C20	C1	H6	180.0°	179.1°
C20	C19	C18	N17	179.2°	179.8°
C20	C19	C18	C3	0.5°	0.7°
C19	C20	C1	C2	0.0°	1.0°
C19	C20	C1	H12	180.0°	179.0°
C18	C19	C20	C1	0.5°	1.2°
C19	C18	N17	C3	178.6°	179.0°
C19	C18	N17	C15	138.7°	139.1°
C19	C18	C3	C2	0.1°	0.0°
C19	C18	C3	C4	178.9°	179.7°
C18	C19	C20	H6	179.5°	179.7°
C19	C18	N17	H10	41.3°	40.1°
C20	C1	C2	H12	180.0°	180.0°
C20	C1	C2	C3	0.4°	0.4°
C1	C20	C19	H11	179.5°	178.9°
C20	C1	C2	H13	179.6°	180.0°
C18	N17	C15	H10	180.0°	179.2°
C18	N17	C15	O16	179.3°	177.1°
C18	N17	C15	C7	0.6°	3.0°
N17	C18	C3	C2	178.7°	179.1°
N17	C18	C3	C4	0.3°	1.2°
N17	C18	C19	H11	0.8°	0.4°
C15	N17	C18	C3	39.9°	41.9°
N17	C15	O16	C7	179.9°	179.9°
N17	C15	C7	C8	161.7°	56.2°
N17	C15	C7	N6	65.0°	63.6°
N17	C15	C7	H1	46.8°	176.5°
C18	C3	C2	C1	0.3°	0.1°
C18	C3	C2	C4	179.1°	179.7°
C18	C3	C4	N6	38.7°	40.0°
C18	C3	C4	O5	138.7°	140.3°
C3	C18	N17	H10	140.0°	139.0°
C3	C18	C19	H11	179.5°	179.4°
C18	C3	C2	H13	179.7°	179.5°
C1	C2	C3	H13	180.0°	179.6°
C1	C2	C3	C4	179.5°	179.6°
C2	C1	C20	H6	180.0°	179.9°
O16	C15	C7	C8	18.4°	123.9°
O16	C15	C7	N6	114.9°	116.3°
O16	C15	C7	H1	133.3°	3.6°
O16	C15	N17	H10	0.7°	2.1°
C15	C7	C8	N6	128.3°	119.4°
C15	C7	C8	H1	115.7°	120.4°
C15	C7	N6	H1	112.4°	120.0°
C15	C7	C8	C9	171.6°	175.6°
C15	C7	N6	C4	67.8°	62.9°
C15	C7	C8	H2	50.6°	64.4°
C15	C7	C8	H3	67.5°	55.6°
C7	C15	N17	H10	179.4°	177.8°
C15	C7	N6	H14	112.2°	117.1°
C2	C3	C4	N6	140.3°	139.7°
C2	C3	C4	O5	42.2°	40.0°
C3	C2	C1	H12	179.6°	179.7°
C3	C4	N6	C7	2.6°	1.1°
C3	C4	N6	O5	177.5°	179.7°
C4	C3	C2	H13	0.6°	0.8°
C3	C4	N6	H14	177.4°	178.9°
C8	C7	N6	H1	115.7°	120.2°
C7	C8	C9	H2	120.9°	120.0°
C7	C8	C9	H3	121.0°	120.0°
C8	C7	N6	C4	160.3°	56.9°
C7	C8	C9	C14	19.7°	90.0°
C7	C8	C9	C10	162.7°	89.9°
C7	C8	H2	H3	117.0°	120.0°
C8	C7	N6	H14	19.7°	123.1°
N6	C7	C8	C9	43.3°	65.0°
C7	N6	C4	H14	180.0°	180.0°
C7	N6	C4	O5	179.9°	179.3°
N6	C7	C8	H2	77.7°	55.0°
N6	C7	C8	H3	164.3°	174.9°
C8	C9	C14	C10	177.6°	179.9°
C8	C9	C14	C13	178.9°	179.5°
C8	C9	C10	C11	179.2°	180.0°
C9	C8	C7	H1	72.7°	55.3°
C9	C8	H2	H3	117.1°	120.0°
C8	C9	C10	H4	0.8°	0.2°
C8	C9	C14	H9	1.0°	0.3°
C4	N6	C7	H1	44.6°	177.1°
O5	C4	N6	H14	0.1°	0.7°
C9	C14	C13	H9	180.0°	179.2°
C14	C9	C10	C11	1.4°	0.1°
C9	C14	C13	C12	0.7°	0.8°
C14	C9	C8	H2	140.6°	30.0°
C14	C9	C8	H3	101.3°	150.0°
C14	C9	C10	H4	178.7°	179.7°
C9	C14	C13	H5	179.3°	179.1°
C10	C9	C14	C13	1.3°	0.6°
C9	C10	C11	H4	180.0°	179.7°
C9	C10	C11	C12	0.7°	0.3°
C10	C9	C8	H2	41.7°	150.1°
C10	C9	C8	H3	76.4°	30.1°
C9	C10	C11	H8	179.2°	179.8°
C10	C9	C14	H9	178.7°	179.8°
C14	C13	C12	H5	180.0°	179.9°
C14	C13	C12	C11	0.1°	0.5°
C14	C13	C12	H7	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H8	180.0°	180.0°
C10	C11	C12	H7	180.0°	179.5°
C13	C12	C11	H7	180.0°	179.5°
C13	C12	C11	H8	179.9°	180.0°
C12	C13	C14	H9	179.3°	180.0°
C12	C11	C10	H4	179.3°	180.0°
C11	C12	C13	H5	180.0°	179.4°
H1	C7	C8	H2	166.3°	175.3°
H1	C7	C8	H3	48.2°	64.8°
H1	C7	N6	H14	135.4°	2.9°
H4	C10	C11	H8	0.7°	0.1°
H5	C13	C12	H7	0.0°	0.1°
H5	C13	C14	H9	0.7°	0.1°
H6	C20	C19	H11	0.5°	0.1°
H6	C20	C1	H12	0.0°	0.1°
H7	C12	C11	H8	0.0°	0.5°
H12	C1	C2	H13	0.4°	0.0°

Release date:	2015-11-25
Definition date:	2015-08-20
Last modified:	2015-11-20
Release status:	REL
Processing site:	EBI
Derived from:	5DAX