U1E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	N13	sing	1.47Å	1.45Å
C01	N02	sing	1.47Å	1.45Å
N13	C15	sing	1.47Å	1.45Å
N13	C12	sing	1.39Å	1.45Å
N02	C03	sing	1.47Å	1.45Å
N02	C04	sing	1.39Å	1.45Å
C12	C11	doub	1.38Å	1.39Å	Aromatic
C12	C16	sing	1.41Å	1.44Å	Aromatic
C11	C10	sing	1.39Å	1.39Å	Aromatic
C16	C04	doub	1.41Å	1.44Å	Aromatic
C16	C08	sing	1.42Å	1.36Å	Aromatic
C04	C05	sing	1.38Å	1.39Å	Aromatic
C10	C09	doub	1.36Å	1.38Å	Aromatic
C08	C09	sing	1.41Å	1.42Å	Aromatic
C08	C07	doub	1.41Å	1.42Å	Aromatic
C05	C06	doub	1.39Å	1.39Å	Aromatic
C06	C07	sing	1.36Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C01	H6	sing	1.09Å	1.10Å
C01	H7	sing	1.09Å	1.10Å
C03	H8	sing	1.09Å	1.10Å
C03	H9	sing	1.09Å	1.10Å
C03	H10	sing	1.09Å	1.10Å
C05	H11	sing	1.08Å	1.08Å
C06	H12	sing	1.08Å	1.08Å
C07	H13	sing	1.08Å	1.08Å
C09	H14	sing	1.08Å	1.08Å
C11	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	N13	C15	119.7°	111.0°
C14	N13	C12	120.8°	111.0°
N13	C14	H16	109.5°	109.5°
N13	C14	H17	109.4°	109.5°
N13	C14	H18	109.4°	109.5°
C01	N02	C03	119.5°	111.0°
C01	N02	C04	119.2°	111.0°
N02	C01	H5	109.5°	109.5°
N02	C01	H6	109.5°	109.5°
N02	C01	H7	109.5°	109.5°
C15	N13	C12	119.4°	111.0°
N13	C15	H2	109.5°	109.5°
N13	C15	H3	109.5°	109.5°
N13	C15	H4	109.5°	109.4°
N13	C12	C11	117.3°	120.3°
N13	C12	C16	122.5°	120.3°
C03	N02	C04	121.3°	111.0°
N02	C03	H8	109.5°	109.5°
N02	C03	H9	109.4°	109.5°
N02	C03	H10	109.4°	109.4°
N02	C04	C16	122.8°	120.3°
N02	C04	C05	117.1°	120.3°
C11	C12	C16	120.2°	119.4°
C12	C11	C10	120.5°	120.7°
C12	C11	H15	119.7°	119.7°
C12	C16	C04	122.5°	121.2°
C12	C16	C08	118.7°	119.4°
C11	C10	C09	119.8°	121.1°
C11	C10	H1	120.1°	119.5°
C10	C11	H15	119.7°	119.6°
C04	C16	C08	118.8°	119.4°
C16	C04	C05	120.1°	119.4°
C16	C08	C09	120.7°	119.4°
C16	C08	C07	120.6°	119.4°
C04	C05	C06	120.4°	120.8°
C04	C05	H11	119.8°	119.6°
C10	C09	C08	120.1°	120.0°
C09	C10	H1	120.1°	119.4°
C10	C09	H14	120.0°	120.1°
C09	C08	C07	118.6°	121.1°
C08	C09	H14	119.9°	120.0°
C08	C07	C06	120.1°	120.0°
C08	C07	H13	120.0°	120.0°
C05	C06	C07	119.9°	121.0°
C06	C05	H11	119.8°	119.6°
C05	C06	H12	120.1°	119.5°
C07	C06	H12	120.0°	119.5°
C06	C07	H13	120.0°	120.0°
H2	C15	H3	109.5°	109.5°
H2	C15	H4	109.5°	109.5°
H3	C15	H4	109.5°	109.4°
H5	C01	H6	109.5°	109.5°
H5	C01	H7	109.4°	109.5°
H6	C01	H7	109.5°	109.4°
H8	C03	H9	109.5°	109.5°
H8	C03	H10	109.5°	109.5°
H9	C03	H10	109.5°	109.5°
H16	C14	H17	109.5°	109.5°
H16	C14	H18	109.5°	109.5°
H17	C14	H18	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	N13	C15	C12	178.6°	124.0°
C14	N13	C12	C11	109.8°	60.1°
C14	N13	C12	C16	70.4°	119.9°
C14	N13	C15	H2	180.0°	60.0°
C14	N13	C15	H3	60.0°	180.0°
C14	N13	C15	H4	60.0°	60.0°
N13	C14	H16	H17	120.0°	120.1°
N13	C14	H16	H18	120.0°	120.0°
N13	C14	H17	H18	120.0°	120.0°
C01	N02	C03	C04	178.5°	123.9°
C01	N02	C04	C16	111.0°	120.0°
C01	N02	C04	C05	68.6°	60.0°
N02	C01	H5	H6	120.0°	120.0°
N02	C01	H5	H7	120.0°	120.1°
N02	C01	H6	H7	120.0°	120.0°
C01	N02	C03	H8	180.0°	63.9°
C01	N02	C03	H9	60.0°	176.0°
C01	N02	C03	H10	60.0°	56.1°
C15	N13	C12	C11	68.7°	63.9°
C15	N13	C12	C16	111.0°	116.1°
N13	C15	H2	H3	120.0°	120.1°
N13	C15	H2	H4	120.0°	119.9°
N13	C15	H3	H4	120.0°	119.9°
C15	N13	C14	H16	180.0°	56.1°
C15	N13	C14	H17	60.0°	176.1°
C15	N13	C14	H18	60.0°	63.9°
N13	C12	C11	C16	179.8°	180.0°
N13	C12	C11	C10	179.8°	180.0°
N13	C12	C16	C04	0.1°	0.0°
N13	C12	C16	C08	179.7°	179.7°
C12	N13	C15	H2	1.4°	64.0°
C12	N13	C15	H3	121.4°	56.1°
C12	N13	C15	H4	118.6°	176.0°
N13	C12	C11	H15	0.2°	0.0°
C12	N13	C14	H16	1.4°	180.0°
C12	N13	C14	H17	118.6°	59.9°
C12	N13	C14	H18	121.4°	60.0°
C03	N02	C04	C16	70.5°	116.1°
C03	N02	C04	C05	110.0°	64.0°
C03	N02	C01	H5	180.0°	60.0°
C03	N02	C01	H6	60.0°	179.9°
C03	N02	C01	H7	60.0°	60.0°
N02	C03	H8	H9	120.0°	120.0°
N02	C03	H8	H10	120.0°	119.9°
N02	C03	H9	H10	120.0°	119.9°
N02	C04	C16	C12	0.3°	0.0°
N02	C04	C16	C05	179.6°	180.0°
N02	C04	C16	C08	179.9°	179.7°
N02	C04	C05	C06	179.8°	180.0°
C04	N02	C01	H5	1.4°	176.1°
C04	N02	C01	H6	121.5°	56.0°
C04	N02	C01	H7	118.5°	63.9°
C04	N02	C03	H8	1.5°	60.0°
C04	N02	C03	H9	118.5°	60.0°
C04	N02	C03	H10	121.5°	180.0°
N02	C04	C05	H11	0.2°	0.1°
C12	C11	C10	H15	180.0°	179.9°
C11	C12	C16	C04	179.8°	179.9°
C11	C12	C16	C08	0.0°	0.3°
C12	C11	C10	C09	0.1°	0.0°
C12	C11	C10	H1	179.9°	179.7°
C16	C12	C11	C10	0.0°	0.1°
C12	C16	C04	C08	179.8°	179.7°
C12	C16	C04	C05	179.9°	180.0°
C12	C16	C08	C09	0.2°	0.6°
C12	C16	C08	C07	179.9°	179.8°
C16	C12	C11	H15	180.0°	180.0°
C11	C10	C09	H1	180.0°	179.7°
C11	C10	C09	C08	0.2°	0.3°
C11	C10	C09	H14	179.8°	179.8°
C04	C16	C08	C09	180.0°	179.7°
C04	C16	C08	C07	0.3°	0.6°
C16	C04	C05	C06	0.2°	0.0°
C16	C04	C05	H11	179.8°	180.0°
C08	C16	C04	C05	0.3°	0.3°
C16	C08	C09	C10	0.3°	0.6°
C16	C08	C09	C07	179.7°	179.1°
C16	C08	C07	C06	0.2°	0.6°
C16	C08	C07	H13	179.8°	179.7°
C16	C08	C09	H14	179.7°	179.5°
C04	C05	C06	H11	180.0°	180.0°
C04	C05	C06	C07	0.0°	0.0°
C04	C05	C06	H12	180.0°	179.9°
C10	C09	C08	H14	180.0°	179.9°
C10	C09	C08	C07	180.0°	179.8°
C09	C10	C11	H15	179.9°	180.0°
C09	C08	C07	C06	179.9°	179.7°
C08	C09	C10	H1	179.8°	180.0°
C09	C08	C07	H13	0.1°	0.6°
C08	C07	C06	C05	0.0°	0.3°
C08	C07	C06	H13	180.0°	179.7°
C08	C07	C06	H12	180.0°	179.8°
C07	C08	C09	H14	0.0°	0.3°
C05	C06	C07	H12	180.0°	179.9°
C05	C06	C07	H13	180.0°	180.0°
C07	C06	C05	H11	179.9°	180.0°
H1	C10	C09	H14	0.2°	0.1°
H1	C10	C11	H15	0.1°	0.3°
H2	C15	H3	H4	120.0°	120.0°
H5	C01	H6	H7	120.0°	120.0°
H8	C03	H9	H10	120.0°	120.0°
H11	C05	C06	H12	0.0°	0.1°
H12	C06	C07	H13	0.0°	0.1°
H16	C14	H17	H18	120.0°	120.0°

Release date:	2022-03-02
Definition date:	2021-01-18
Last modified:	2022-02-25
Release status:	REL
Processing site:	PDBE
Derived from:	7BKY