YP3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.46Å	1.50Å
N1	C13	sing	1.35Å	1.37Å
C2	C3	sing	1.51Å	1.54Å
C3	C4	doub	1.39Å	1.44Å	Aromatic
C3	C8	sing	1.36Å	1.40Å	Aromatic
C4	C5	sing	1.36Å	1.38Å	Aromatic
C5	C6	doub	1.41Å	1.42Å	Aromatic
C6	C7	sing	1.42Å	1.41Å	Aromatic
C6	N12	sing	1.34Å	1.39Å	Aromatic
C7	C8	doub	1.40Å	1.43Å	Aromatic
C7	C9	sing	1.41Å	1.43Å	Aromatic
C9	C10	doub	1.37Å	1.37Å	Aromatic
C10	C11	sing	1.39Å	1.44Å	Aromatic
C11	N12	doub	1.31Å	1.33Å	Aromatic
C13	C14	sing	1.48Å	1.47Å
C13	O22	doub	1.22Å	1.23Å
C14	C15	doub	1.40Å	1.40Å	Aromatic
C14	C19	sing	1.40Å	1.40Å	Aromatic
C15	C16	sing	1.38Å	1.37Å	Aromatic
C16	C17	doub	1.39Å	1.38Å	Aromatic
C16	BR21	sing	1.89Å	1.91Å
C17	C18	sing	1.38Å	1.39Å	Aromatic
C18	C19	doub	1.39Å	1.43Å	Aromatic
C19	O20	sing	1.36Å	1.32Å
C10	H30	sing	1.08Å	1.08Å
C11	H31	sing	1.08Å	1.08Å
C15	H32	sing	1.08Å	1.08Å
C17	H33	sing	1.08Å	1.08Å
C18	H34	sing	1.08Å	1.08Å
C2	H24	sing	1.09Å	1.10Å
C2	H25	sing	1.09Å	1.10Å
C4	H26	sing	1.08Å	1.08Å
C5	H27	sing	1.08Å	1.08Å
C8	H28	sing	1.08Å	1.08Å
C9	H29	sing	1.08Å	1.08Å
N1	H23	sing	0.97Å	1.00Å
O20	H35	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C13	121.9°	120.1°
N1	C2	C3	112.0°	109.5°
N1	C2	H24	108.8°	109.5°
N1	C2	H25	108.8°	109.5°
C2	N1	H23	119.0°	119.9°
N1	C13	C14	121.8°	120.0°
N1	C13	O22	121.1°	119.9°
C13	N1	H23	119.0°	120.0°
C2	C3	C4	118.7°	119.5°
C2	C3	C8	122.9°	119.6°
C3	C2	H24	108.9°	109.4°
C3	C2	H25	108.8°	109.5°
C4	C3	C8	118.4°	120.9°
C3	C4	C5	121.4°	121.0°
C3	C4	H26	119.3°	119.5°
C3	C8	C7	120.7°	119.6°
C3	C8	H28	119.7°	120.2°
C4	C5	C6	120.2°	119.7°
C5	C4	H26	119.3°	119.5°
C4	C5	H27	119.9°	120.1°
C5	C6	C7	119.4°	119.1°
C5	C6	N12	118.0°	121.1°
C6	C5	H27	119.9°	120.2°
C7	C6	N12	122.6°	119.8°
C6	C7	C8	119.8°	119.6°
C6	C7	C9	117.8°	119.0°
C6	N12	C11	117.2°	121.3°
C8	C7	C9	122.4°	121.4°
C7	C8	H28	119.7°	120.2°
C7	C9	C10	120.0°	118.2°
C7	C9	H29	120.0°	120.9°
C9	C10	C11	118.0°	119.9°
C9	C10	H30	121.0°	120.0°
C10	C9	H29	120.0°	120.9°
C10	C11	N12	124.4°	121.7°
C11	C10	H30	121.0°	120.1°
C10	C11	H31	117.8°	119.2°
N12	C11	H31	117.8°	119.1°
C14	C13	O22	117.0°	120.0°
C13	C14	C15	122.5°	120.2°
C13	C14	C19	118.4°	120.2°
C15	C14	C19	119.1°	119.7°
C14	C15	C16	118.3°	119.9°
C14	C15	H32	120.9°	120.1°
C14	C19	C18	121.3°	119.7°
C14	C19	O20	122.0°	120.1°
C15	C16	C17	124.6°	120.2°
C15	C16	BR21	115.7°	119.8°
C16	C15	H32	120.8°	120.1°
C17	C16	BR21	119.7°	119.9°
C16	C17	C18	118.5°	120.4°
C16	C17	H33	120.7°	119.8°
C17	C18	C19	118.2°	120.1°
C18	C17	H33	120.7°	119.8°
C17	C18	H34	120.9°	119.9°
C18	C19	O20	116.7°	120.2°
C19	C18	H34	120.9°	120.0°
C19	O20	H35	109.5°	114.0°
H24	C2	H25	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C13	H23	180.0°	179.9°
N1	C2	C3	H24	120.4°	120.0°
N1	C2	C3	H25	120.4°	120.1°
N1	C2	C3	C4	170.1°	90.1°
N1	C2	C3	C8	10.1°	90.0°
C2	N1	C13	C14	178.2°	180.0°
C2	N1	C13	O22	2.4°	0.1°
N1	C2	H24	H25	118.8°	120.0°
C13	N1	C2	C3	81.9°	180.0°
N1	C13	C14	O22	175.9°	180.0°
N1	C13	C14	C15	176.2°	0.0°
N1	C13	C14	C19	5.3°	179.5°
C13	N1	C2	H24	38.5°	60.1°
C13	N1	C2	H25	157.7°	59.9°
C2	C3	C4	C8	179.8°	179.9°
C2	C3	C4	C5	179.1°	180.0°
C2	C3	C8	C7	179.1°	180.0°
C3	C2	H24	H25	118.9°	120.0°
C2	C3	C4	H26	0.9°	0.1°
C2	C3	C8	H28	0.9°	0.0°
C3	C2	N1	H23	98.1°	0.1°
C3	C4	C5	H26	180.0°	179.9°
C3	C4	C5	C6	0.6°	0.0°
C4	C3	C8	C7	1.1°	0.1°
C4	C3	C2	H24	49.7°	150.0°
C4	C3	C2	H25	69.6°	30.0°
C3	C4	C5	H27	179.4°	179.9°
C4	C3	C8	H28	178.9°	179.9°
C8	C3	C4	C5	1.1°	0.1°
C3	C8	C7	C6	0.6°	0.1°
C3	C8	C7	H28	180.0°	180.0°
C3	C8	C7	C9	179.5°	180.0°
C8	C3	C2	H24	130.5°	29.9°
C8	C3	C2	H25	110.2°	149.9°
C8	C3	C4	H26	178.9°	180.0°
C4	C5	C6	H27	180.0°	179.9°
C4	C5	C6	C7	0.0°	0.0°
C4	C5	C6	N12	179.9°	179.2°
C5	C6	C7	N12	179.9°	179.2°
C5	C6	C7	C8	0.0°	0.0°
C5	C6	C7	C9	180.0°	179.9°
C5	C6	N12	C11	180.0°	179.8°
C6	C5	C4	H26	179.4°	180.0°
C6	C7	C8	C9	179.9°	179.9°
C6	C7	C9	C10	0.1°	0.5°
C7	C6	N12	C11	0.1°	0.5°
C7	C6	C5	H27	180.0°	180.0°
C6	C7	C8	H28	179.4°	179.9°
C6	C7	C9	H29	179.9°	179.5°
N12	C6	C7	C8	179.9°	179.3°
N12	C6	C7	C9	0.1°	0.8°
C6	N12	C11	C10	0.0°	0.0°
C6	N12	C11	H31	180.0°	180.0°
N12	C6	C5	H27	0.1°	0.7°
C8	C7	C9	C10	180.0°	179.5°
C8	C7	C9	H29	0.0°	0.4°
C7	C9	C10	H29	180.0°	179.9°
C7	C9	C10	C11	0.2°	0.0°
C7	C9	C10	H30	179.8°	179.7°
C9	C7	C8	H28	0.5°	0.0°
C9	C10	C11	H30	180.0°	179.7°
C9	C10	C11	N12	0.1°	0.2°
C9	C10	C11	H31	179.9°	179.8°
C10	C11	N12	H31	180.0°	180.0°
C11	C10	C9	H29	179.8°	180.0°
N12	C11	C10	H30	179.8°	179.9°
C13	C14	C15	C19	178.6°	179.5°
C13	C14	C15	C16	178.3°	180.0°
C13	C14	C19	C18	179.5°	180.0°
C13	C14	C19	O20	2.0°	0.2°
C13	C14	C15	H32	1.7°	0.2°
C14	C13	N1	H23	1.8°	0.1°
O22	C13	C14	C15	7.9°	180.0°
O22	C13	C14	C19	170.7°	0.5°
O22	C13	N1	H23	177.6°	180.0°
C14	C15	C16	H32	180.0°	179.8°
C14	C15	C16	C17	1.1°	0.2°
C14	C15	C16	BR21	178.7°	179.8°
C15	C14	C19	C18	0.9°	0.4°
C15	C14	C19	O20	179.4°	179.7°
C19	C14	C15	C16	0.3°	0.5°
C14	C19	C18	C17	1.3°	0.2°
C14	C19	C18	O20	178.6°	179.9°
C19	C14	C15	H32	179.7°	179.8°
C14	C19	C18	H34	178.7°	179.7°
C14	C19	O20	H35	180.0°	89.8°
C15	C16	C17	BR21	177.5°	180.0°
C15	C16	C17	C18	0.6°	0.0°
C15	C16	C17	H33	179.4°	180.0°
C16	C17	C18	H33	180.0°	180.0°
C16	C17	C18	C19	0.6°	0.0°
C17	C16	C15	H32	178.9°	180.0°
C16	C17	C18	H34	179.4°	180.0°
BR21	C16	C17	C18	178.2°	180.0°
BR21	C16	C15	H32	1.3°	0.0°
BR21	C16	C17	H33	1.9°	0.0°
C17	C18	C19	H34	180.0°	179.9°
C17	C18	C19	O20	179.9°	179.9°
C19	C18	C17	H33	179.4°	180.0°
C18	C19	O20	H35	1.4°	90.0°
O20	C19	C18	H34	0.1°	0.1°
H30	C10	C11	H31	0.2°	0.1°
H30	C10	C9	H29	0.2°	0.3°
H33	C17	C18	H34	0.6°	0.1°
H24	C2	N1	H23	141.6°	120.0°
H25	C2	N1	H23	22.3°	120.0°
H26	C4	C5	H27	0.6°	0.0°

Release date:	2024-02-21
Definition date:	2023-02-15
Last modified:	2024-02-16
Release status:	REL
Processing site:	RCSB
Derived from:	7FTV