YRA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C10	C7	sing	1.48Å	1.49Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C8	CL	sing	1.74Å	1.73Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C4	C9	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.51Å	1.51Å
C3	N1	sing	1.47Å	1.46Å
C2	N1	sing	1.47Å	1.46Å
C2	C1	sing	1.53Å	1.51Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.51Å
C	N	sing	1.35Å	1.32Å
N1	H1	sing	1.01Å	1.00Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å
N	H17	sing	0.97Å	1.00Å
N	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C13	120.3°	120.1°
C14	C15	C10	120.7°	119.9°
C14	C15	H7	119.6°	120.1°
C15	C14	H8	119.9°	119.9°
C14	C13	C12	119.8°	120.3°
C13	C14	H8	119.9°	120.0°
C14	C13	H9	120.1°	119.8°
C15	C10	C7	121.0°	120.1°
C15	C10	C11	118.1°	119.8°
C10	C15	H7	119.6°	120.0°
C13	C12	C11	120.3°	120.1°
C12	C13	H9	120.1°	119.9°
C13	C12	H10	119.8°	119.9°
C7	C10	C11	120.9°	120.1°
C10	C7	C6	119.0°	120.2°
C10	C7	C8	123.5°	120.1°
C10	C11	C12	120.7°	119.9°
C10	C11	H11	119.6°	120.1°
C11	C12	H10	119.8°	120.0°
C12	C11	H11	119.6°	120.0°
C7	C6	C5	120.8°	119.9°
C6	C7	C8	117.5°	119.7°
C7	C6	H6	119.6°	120.1°
C6	C5	C4	121.2°	120.1°
C6	C5	H5	119.4°	119.9°
C5	C6	H6	119.6°	120.0°
C7	C8	CL	120.1°	120.1°
C7	C8	C9	121.8°	119.9°
C5	C4	C9	118.3°	120.3°
C5	C4	C3	121.0°	119.9°
C4	C5	H5	119.4°	119.9°
CL	C8	C9	118.1°	120.1°
C8	C9	C4	120.4°	120.1°
C8	C9	H12	119.8°	120.0°
C9	C4	C3	120.6°	119.9°
C4	C9	H12	119.8°	119.9°
C4	C3	N1	112.6°	109.5°
C4	C3	H13	108.7°	109.5°
C4	C3	H14	108.7°	109.5°
C3	N1	C2	112.9°	111.0°
C3	N1	H1	108.6°	111.0°
N1	C3	H13	108.7°	109.4°
N1	C3	H14	108.7°	109.5°
N1	C2	C1	114.5°	109.5°
C2	N1	H1	108.6°	111.0°
N1	C2	H3	108.2°	109.5°
N1	C2	H4	108.2°	109.5°
C2	C1	C	111.7°	109.5°
C1	C2	H3	108.2°	109.4°
C1	C2	H4	108.2°	109.4°
C2	C1	H15	108.9°	109.5°
C2	C1	H16	108.9°	109.4°
O	C	C1	121.0°	120.0°
O	C	N	122.9°	120.0°
C1	C	N	116.1°	120.0°
C	C1	H15	108.9°	109.5°
C	C1	H16	108.9°	109.5°
C	N	H17	120.0°	120.0°
C	N	H18	120.0°	120.0°
H3	C2	H4	109.5°	109.5°
H13	C3	H14	109.5°	109.5°
H15	C1	H16	109.5°	109.4°
H17	N	H18	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C13	H8	180.0°	179.9°
C14	C15	C10	H7	180.0°	179.9°
C15	C14	C13	C12	0.3°	0.0°
C14	C15	C10	C7	178.3°	179.9°
C14	C15	C10	C11	0.5°	0.2°
C15	C14	C13	H9	179.7°	179.9°
C13	C14	C15	C10	0.1°	0.0°
C14	C13	C12	H9	180.0°	179.9°
C14	C13	C12	C11	0.3°	0.4°
C13	C14	C15	H7	179.8°	180.0°
C14	C13	C12	H10	179.7°	180.0°
C15	C10	C7	C11	178.8°	179.7°
C15	C10	C11	C12	0.4°	0.5°
C15	C10	C7	C6	145.0°	49.8°
C15	C10	C7	C8	36.7°	130.3°
C10	C15	C14	H8	179.9°	180.0°
C15	C10	C11	H11	179.6°	179.7°
C13	C12	C11	C10	0.0°	0.6°
C13	C12	C11	H10	180.0°	179.7°
C12	C13	C14	H8	179.7°	179.9°
C13	C12	C11	H11	180.0°	179.6°
C7	C10	C11	C12	178.4°	179.7°
C10	C7	C6	C8	178.4°	179.9°
C10	C7	C6	C5	178.0°	180.0°
C10	C7	C8	CL	2.0°	0.0°
C10	C7	C8	C9	177.9°	180.0°
C10	C7	C6	H6	2.1°	0.1°
C7	C10	C15	H7	1.7°	0.0°
C7	C10	C11	H11	1.6°	0.0°
C10	C11	C12	H11	180.0°	179.8°
C11	C10	C7	C6	36.3°	130.0°
C11	C10	C7	C8	142.0°	50.0°
C11	C10	C15	H7	179.5°	179.7°
C10	C11	C12	H10	180.0°	179.7°
C11	C12	C13	H9	179.6°	179.7°
C7	C6	C5	H6	180.0°	179.9°
C7	C6	C5	C4	0.0°	0.1°
C6	C7	C8	CL	179.6°	180.0°
C6	C7	C8	C9	0.4°	0.1°
C7	C6	C5	H5	180.0°	179.9°
C5	C6	C7	C8	0.4°	0.1°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C9	0.4°	0.1°
C6	C5	C4	C3	179.3°	179.7°
C7	C8	CL	C9	179.9°	180.0°
C7	C8	C9	C4	0.0°	0.1°
C8	C7	C6	H6	179.5°	180.0°
C7	C8	C9	H12	180.0°	179.8°
C5	C4	C9	C8	0.4°	0.1°
C5	C4	C9	C3	179.7°	179.8°
C5	C4	C3	N1	177.0°	89.8°
C4	C5	C6	H6	180.0°	180.0°
C5	C4	C9	H12	179.5°	179.8°
C5	C4	C3	H13	56.5°	150.3°
C5	C4	C3	H14	62.5°	30.3°
CL	C8	C9	C4	179.9°	180.0°
CL	C8	C9	H12	0.1°	0.2°
C8	C9	C4	H12	180.0°	179.7°
C8	C9	C4	C3	179.3°	179.7°
C9	C4	C3	N1	2.7°	90.0°
C9	C4	C5	H5	179.5°	179.9°
C9	C4	C3	H13	123.2°	29.9°
C9	C4	C3	H14	117.8°	149.9°
C4	C3	N1	H13	120.5°	120.0°
C4	C3	N1	H14	120.5°	120.0°
C4	C3	N1	C2	159.8°	180.0°
C4	C3	N1	H1	39.2°	56.0°
C3	C4	C5	H5	0.8°	0.3°
C3	C4	C9	H12	0.8°	0.0°
C4	C3	H13	H14	118.6°	120.0°
C3	N1	C2	H1	120.5°	124.0°
C3	N1	C2	C1	107.5°	180.0°
C3	N1	C2	H3	13.3°	60.0°
C3	N1	C2	H4	131.8°	60.0°
N1	C3	H13	H14	118.6°	120.0°
N1	C2	C1	H3	120.7°	120.0°
N1	C2	C1	H4	120.8°	120.0°
N1	C2	C1	C	166.8°	180.0°
N1	C2	H3	H4	117.7°	120.1°
C2	N1	C3	H13	79.8°	60.0°
C2	N1	C3	H14	39.3°	60.0°
N1	C2	C1	H15	46.5°	60.0°
N1	C2	C1	H16	72.9°	60.0°
C2	C1	C	O	67.8°	0.0°
C2	C1	C	H15	120.3°	120.0°
C2	C1	C	H16	120.3°	120.0°
C2	C1	C	N	112.2°	180.0°
C1	C2	N1	H1	132.0°	56.0°
C1	C2	H3	H4	117.7°	120.0°
C2	C1	H15	H16	119.0°	120.0°
O	C	C1	N	179.9°	180.0°
O	C	C1	H15	171.9°	120.0°
O	C	C1	H16	52.6°	120.0°
O	C	N	H17	0.0°	180.0°
O	C	N	H18	180.0°	0.1°
C	C1	C2	H3	72.4°	60.0°
C	C1	C2	H4	46.1°	60.0°
C	C1	H15	H16	119.0°	120.0°
C1	C	N	H17	179.9°	0.1°
C1	C	N	H18	0.1°	179.9°
N	C	C1	H15	8.2°	60.0°
N	C	C1	H16	127.5°	60.0°
C	N	H17	H18	180.0°	179.9°
H1	N1	C2	H3	107.3°	176.0°
H1	N1	C2	H4	11.2°	64.0°
H1	N1	C3	H13	159.7°	64.0°
H1	N1	C3	H14	81.2°	176.1°
H3	C2	C1	H15	167.2°	180.0°
H3	C2	C1	H16	47.9°	60.0°
H4	C2	C1	H15	74.3°	60.1°
H4	C2	C1	H16	166.4°	NaN°
H5	C5	C6	H6	0.0°	0.0°
H7	C15	C14	H8	0.2°	0.1°
H8	C14	C13	H9	0.3°	0.0°
H9	C13	C12	H10	0.3°	0.1°
H10	C12	C11	H11	0.1°	0.0°

Release date:	2017-05-24
Definition date:	2016-12-14
Last modified:	2017-05-19
Release status:	REL
Processing site:	EBI
Derived from:	5MO7