YDQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O15	C14	doub	1.21Å	1.18Å
C16	C14	sing	1.51Å	1.51Å
C14	C11	sing	1.47Å	1.52Å
C11	C12	doub	1.41Å	1.40Å	Aromatic
C11	C10	sing	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.36Å	1.39Å	Aromatic
C10	C07	doub	1.40Å	1.43Å	Aromatic
C13	C06	doub	1.41Å	1.43Å	Aromatic
C07	C06	sing	1.42Å	1.37Å	Aromatic
C07	C08	sing	1.41Å	1.43Å	Aromatic
C06	C05	sing	1.40Å	1.43Å	Aromatic
C08	C09	doub	1.36Å	1.39Å	Aromatic
C05	C04	doub	1.38Å	1.39Å	Aromatic
C09	C04	sing	1.40Å	1.40Å	Aromatic
C04	N02	sing	1.39Å	1.45Å
N02	C03	sing	1.47Å	1.46Å
N02	C01	sing	1.46Å	1.45Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C03	H6	sing	1.09Å	1.10Å
C03	H7	sing	1.09Å	1.10Å
C03	H8	sing	1.09Å	1.10Å
C05	H9	sing	1.08Å	1.08Å
C08	H10	sing	1.08Å	1.08Å
C09	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C16	BR1	sing	1.97Å	1.84Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O15	C14	C16	119.3°	120.0°
O15	C14	C11	120.0°	120.0°
C16	C14	C11	120.7°	120.0°
C14	C16	H13	109.5°	109.5°
C14	C16	H14	109.5°	109.5°
C14	C16	BR1	109.5°	109.5°
C14	C11	C12	118.9°	119.8°
C14	C11	C10	120.1°	119.8°
C12	C11	C10	120.9°	120.4°
C11	C12	C13	120.1°	120.8°
C11	C12	H12	119.9°	119.6°
C11	C10	C07	119.0°	119.4°
C11	C10	H1	120.5°	120.3°
C12	C13	C06	119.4°	120.1°
C12	C13	H2	120.3°	120.0°
C13	C12	H12	120.0°	119.6°
C10	C07	C06	119.9°	119.5°
C10	C07	C08	120.3°	120.9°
C07	C10	H1	120.5°	120.3°
C13	C06	C07	120.6°	119.7°
C13	C06	C05	119.4°	120.9°
C06	C13	H2	120.3°	120.0°
C06	C07	C08	119.8°	119.5°
C07	C06	C05	120.0°	119.4°
C07	C08	C09	120.0°	120.0°
C07	C08	H10	120.0°	120.0°
C06	C05	C04	120.2°	119.5°
C06	C05	H9	119.9°	120.2°
C08	C09	C04	120.2°	120.8°
C09	C08	H10	120.0°	120.0°
C08	C09	H11	119.9°	119.6°
C05	C04	C09	119.9°	120.8°
C05	C04	N02	119.3°	119.6°
C04	C05	H9	119.9°	120.3°
C09	C04	N02	120.8°	119.6°
C04	C09	H11	119.9°	119.6°
C04	N02	C03	119.7°	120.0°
C04	N02	C01	120.0°	120.0°
C03	N02	C01	120.2°	120.0°
N02	C03	H6	109.5°	109.5°
N02	C03	H7	109.4°	109.5°
N02	C03	H8	109.5°	109.5°
N02	C01	H3	109.5°	109.5°
N02	C01	H4	109.4°	109.5°
N02	C01	H5	109.5°	109.4°
H3	C01	H4	109.5°	109.4°
H3	C01	H5	109.4°	109.5°
H4	C01	H5	109.5°	109.5°
H6	C03	H7	109.5°	109.5°
H6	C03	H8	109.5°	109.5°
H7	C03	H8	109.5°	109.4°
H13	C16	H14	109.5°	109.5°
H13	C16	BR1	109.5°	109.4°
H14	C16	BR1	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	C14	C16	C11	177.5°	180.0°
O15	C14	C11	C12	29.3°	180.0°
O15	C14	C11	C10	149.4°	0.1°
O15	C14	C16	H13	156.2°	120.0°
O15	C14	C16	H14	83.9°	120.0°
O15	C14	C16	BR1	36.1°	0.0°
C16	C14	C11	C12	153.2°	0.0°
C16	C14	C11	C10	28.1°	179.9°
C14	C16	H13	H14	120.0°	120.1°
C14	C16	H13	BR1	120.1°	120.0°
C14	C16	H14	BR1	120.0°	120.0°
C14	C11	C12	C10	178.7°	179.9°
C14	C11	C12	C13	178.7°	180.0°
C14	C11	C10	C07	178.7°	180.0°
C14	C11	C10	H1	1.3°	0.2°
C14	C11	C12	H12	1.3°	0.1°
C11	C14	C16	H13	21.3°	60.0°
C11	C14	C16	H14	98.7°	60.0°
C11	C14	C16	BR1	141.3°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C12	C11	C10	C07	0.0°	0.1°
C11	C12	C13	C06	0.0°	0.2°
C12	C11	C10	H1	180.0°	179.7°
C11	C12	C13	H2	180.0°	179.7°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	C07	H1	180.0°	179.8°
C11	C10	C07	C06	0.1°	0.1°
C11	C10	C07	C08	179.9°	179.8°
C10	C11	C12	H12	180.0°	180.0°
C12	C13	C06	H2	180.0°	179.5°
C12	C13	C06	C07	0.1°	0.5°
C12	C13	C06	C05	179.8°	180.0°
C10	C07	C06	C13	0.2°	0.4°
C10	C07	C06	C08	180.0°	179.9°
C10	C07	C06	C05	179.8°	180.0°
C10	C07	C08	C09	179.7°	180.0°
C10	C07	C08	H10	0.3°	0.1°
C13	C06	C07	C05	179.9°	179.5°
C13	C06	C07	C08	179.8°	179.5°
C13	C06	C05	C04	179.9°	179.5°
C13	C06	C05	H9	0.1°	0.5°
C06	C13	C12	H12	180.0°	179.7°
C06	C07	C08	C09	0.3°	0.1°
C07	C06	C05	C04	0.1°	0.0°
C06	C07	C10	H1	179.9°	180.0°
C07	C06	C13	H2	179.9°	180.0°
C07	C06	C05	H9	179.9°	180.0°
C06	C07	C08	H10	179.7°	180.0°
C08	C07	C06	C05	0.2°	0.0°
C07	C08	C09	H10	180.0°	179.9°
C07	C08	C09	C04	0.1°	0.1°
C08	C07	C10	H1	0.1°	0.1°
C07	C08	C09	H11	179.9°	179.9°
C06	C05	C04	H9	180.0°	180.0°
C06	C05	C04	C09	0.3°	0.0°
C06	C05	C04	N02	179.6°	180.0°
C05	C06	C13	H2	0.2°	0.5°
C08	C09	C04	C05	0.2°	0.0°
C08	C09	C04	H11	180.0°	180.0°
C08	C09	C04	N02	179.5°	180.0°
C05	C04	C09	N02	179.4°	180.0°
C05	C04	N02	C03	1.6°	0.1°
C05	C04	N02	C01	179.6°	180.0°
C05	C04	C09	H11	179.8°	180.0°
C09	C04	N02	C03	177.8°	180.0°
C09	C04	N02	C01	1.0°	0.0°
C09	C04	C05	H9	179.7°	180.0°
C04	C09	C08	H10	179.9°	180.0°
C04	N02	C03	C01	178.8°	180.0°
C04	N02	C01	H3	180.0°	90.0°
C04	N02	C01	H4	60.0°	150.1°
C04	N02	C01	H5	60.0°	30.1°
C04	N02	C03	H6	180.0°	90.1°
C04	N02	C03	H7	60.0°	149.9°
C04	N02	C03	H8	60.0°	30.0°
N02	C04	C05	H9	0.4°	0.0°
N02	C04	C09	H11	0.5°	0.0°
C03	N02	C01	H3	1.2°	90.0°
C03	N02	C01	H4	121.2°	30.0°
C03	N02	C01	H5	118.8°	150.0°
N02	C03	H6	H7	120.0°	120.0°
N02	C03	H6	H8	120.0°	120.0°
N02	C03	H7	H8	120.0°	120.0°
N02	C01	H3	H4	120.0°	120.0°
N02	C01	H3	H5	120.0°	120.0°
N02	C01	H4	H5	120.0°	120.0°
C01	N02	C03	H6	1.2°	90.0°
C01	N02	C03	H7	118.8°	30.0°
C01	N02	C03	H8	121.2°	150.0°
H2	C13	C12	H12	0.0°	0.2°
H3	C01	H4	H5	120.0°	120.0°
H6	C03	H7	H8	120.0°	120.1°
H10	C08	C09	H11	0.1°	0.1°
H13	C16	H14	BR1	120.0°	119.9°

Release date:	2023-08-30
Definition date:	2023-01-26
Last modified:	2023-08-25
Release status:	REL
Processing site:	RCSB
Derived from:	8FXU