U3Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	doub	1.39Å	1.39Å	Aromatic
C01	C17	sing	1.36Å	1.39Å	Aromatic
C02	C03	sing	1.36Å	1.39Å	Aromatic
C10	C11	sing	1.53Å	1.53Å
C10	C09	sing	1.53Å	1.54Å
C17	C16	doub	1.41Å	1.40Å	Aromatic
C11	C12	sing	1.53Å	1.54Å
O15	C13	doub	1.21Å	1.26Å
C03	C04	doub	1.41Å	1.41Å	Aromatic
O14	C13	sing	1.34Å	1.27Å
C13	C12	sing	1.51Å	1.52Å
C16	C04	sing	1.42Å	1.39Å	Aromatic
C16	C08	sing	1.41Å	1.42Å	Aromatic
C04	C05	sing	1.41Å	1.40Å	Aromatic
C09	C08	sing	1.51Å	1.53Å
C08	C07	doub	1.36Å	1.38Å	Aromatic
C05	C06	doub	1.36Å	1.39Å	Aromatic
C07	C06	sing	1.39Å	1.40Å	Aromatic
C01	H1	sing	1.08Å	1.08Å
C02	H2	sing	1.08Å	1.08Å
C03	H3	sing	1.08Å	1.08Å
C05	H4	sing	1.08Å	1.08Å
C06	H5	sing	1.08Å	1.08Å
C07	H6	sing	1.08Å	1.08Å
C09	H7	sing	1.09Å	1.10Å
C09	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.08Å	1.08Å
O14	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	C17	121.3°	121.0°
C01	C02	C03	119.4°	121.0°
C02	C01	H1	119.4°	119.5°
C01	C02	H2	120.3°	119.5°
C01	C17	C16	119.8°	119.6°
C17	C01	H1	119.4°	119.5°
C01	C17	H15	120.1°	120.2°
C02	C03	C04	119.8°	119.6°
C03	C02	H2	120.3°	119.5°
C02	C03	H3	120.1°	120.2°
C11	C10	C09	119.2°	109.5°
C10	C11	C12	112.2°	109.5°
C11	C10	H9	107.0°	109.5°
C11	C10	H10	107.0°	109.5°
C10	C11	H11	108.8°	109.5°
C10	C11	H12	108.8°	109.5°
C10	C09	C08	115.1°	109.5°
C10	C09	H7	108.0°	109.5°
C10	C09	H8	108.0°	109.4°
C09	C10	H9	107.0°	109.5°
C09	C10	H10	107.0°	109.4°
C17	C16	C04	118.9°	119.4°
C17	C16	C08	121.2°	121.3°
C16	C17	H15	120.1°	120.2°
C11	C12	C13	117.1°	109.5°
C12	C11	H11	108.8°	109.4°
C12	C11	H12	108.8°	109.4°
C11	C12	H13	107.5°	109.5°
C11	C12	H14	107.5°	109.5°
O15	C13	O14	120.0°	120.0°
O15	C13	C12	118.9°	120.0°
C03	C04	C16	120.8°	119.3°
C03	C04	C05	118.9°	121.3°
C04	C03	H3	120.1°	120.2°
O14	C13	C12	121.1°	120.0°
C13	O14	H16	109.5°	116.9°
C13	C12	H13	107.5°	109.5°
C13	C12	H14	107.5°	109.5°
C04	C16	C08	119.8°	119.3°
C16	C04	C05	120.4°	119.4°
C16	C08	C09	124.3°	120.2°
C16	C08	C07	118.8°	119.7°
C04	C05	C06	119.7°	119.6°
C04	C05	H4	120.1°	120.2°
C09	C08	C07	116.9°	120.2°
C08	C09	H7	108.1°	109.5°
C08	C09	H8	108.1°	109.5°
C08	C07	C06	121.4°	121.0°
C08	C07	H6	119.3°	119.5°
C05	C06	C07	119.9°	121.0°
C06	C05	H4	120.1°	120.2°
C05	C06	H5	120.1°	119.5°
C07	C06	H5	120.0°	119.5°
C06	C07	H6	119.3°	119.5°
H7	C09	H8	109.5°	109.4°
H9	C10	H10	109.5°	109.5°
H11	C11	H12	109.5°	109.5°
H13	C12	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	C17	H1	180.0°	179.8°
C01	C02	C03	H2	180.0°	180.0°
C02	C01	C17	C16	0.0°	0.0°
C01	C02	C03	C04	0.9°	0.0°
C01	C02	C03	H3	179.1°	179.9°
C02	C01	C17	H15	180.0°	180.0°
C17	C01	C02	C03	0.5°	0.0°
C01	C17	C16	H15	180.0°	179.9°
C01	C17	C16	C04	0.1°	0.0°
C01	C17	C16	C08	179.6°	180.0°
C17	C01	C02	H2	179.5°	179.9°
C02	C03	C04	H3	180.0°	179.9°
C02	C03	C04	C16	0.9°	0.0°
C02	C03	C04	C05	178.8°	180.0°
C03	C02	C01	H1	179.5°	179.7°
C11	C10	C09	H9	121.4°	120.1°
C11	C10	C09	H10	121.4°	120.0°
C10	C11	C12	H11	120.4°	120.0°
C10	C11	C12	H12	120.4°	120.0°
C10	C11	C12	C13	82.5°	180.0°
C11	C10	C09	C08	76.8°	180.0°
C11	C10	C09	H7	44.1°	59.9°
C11	C10	C09	H8	162.4°	60.0°
C11	C10	H9	H10	115.5°	120.0°
C10	C11	H11	H12	118.7°	120.1°
C10	C11	C12	H13	38.6°	59.9°
C10	C11	C12	H14	156.4°	60.0°
C09	C10	C11	C12	73.1°	180.0°
C10	C09	C08	C16	93.4°	84.9°
C10	C09	C08	H7	120.8°	120.0°
C10	C09	C08	H8	120.8°	120.0°
C10	C09	C08	C07	86.6°	95.0°
C10	C09	H7	H8	117.4°	119.9°
C09	C10	H9	H10	115.6°	119.9°
C09	C10	C11	H11	47.4°	60.0°
C09	C10	C11	H12	166.5°	60.1°
C17	C16	C04	C03	0.5°	0.0°
C17	C16	C04	C08	179.6°	180.0°
C17	C16	C04	C05	179.2°	180.0°
C17	C16	C08	C09	0.5°	0.0°
C17	C16	C08	C07	179.6°	180.0°
C16	C17	C01	H1	180.0°	179.7°
C11	C12	C13	O15	63.3°	0.0°
C11	C12	C13	O14	117.1°	180.0°
C11	C12	C13	H13	121.1°	120.0°
C11	C12	C13	H14	121.1°	120.0°
C12	C11	C10	H9	48.3°	60.0°
C12	C11	C10	H10	165.6°	60.1°
C12	C11	H11	H12	118.7°	120.0°
C11	C12	H13	H14	116.6°	120.0°
O15	C13	O14	C12	179.6°	180.0°
O15	C13	C12	H13	57.8°	120.0°
O15	C13	C12	H14	175.6°	120.0°
O15	C13	O14	H16	0.0°	0.0°
C03	C04	C16	C05	179.7°	180.0°
C03	C04	C16	C08	179.9°	180.0°
C03	C04	C05	C06	180.0°	180.0°
C04	C03	C02	H2	179.1°	179.9°
C03	C04	C05	H4	0.0°	0.0°
O14	C13	C12	H13	121.8°	60.0°
O14	C13	C12	H14	4.0°	60.0°
C13	C12	C11	H11	157.1°	60.0°
C13	C12	C11	H12	38.0°	60.0°
C13	C12	H13	H14	116.5°	120.0°
C12	C13	O14	H16	179.6°	180.0°
C04	C16	C08	C09	179.9°	179.9°
C04	C16	C08	C07	0.0°	0.0°
C16	C04	C05	C06	0.3°	0.0°
C16	C04	C03	H3	179.1°	179.9°
C16	C04	C05	H4	179.7°	180.0°
C04	C16	C17	H15	180.0°	180.0°
C08	C16	C04	C05	0.4°	0.0°
C16	C08	C09	C07	180.0°	179.9°
C16	C08	C07	C06	0.4°	0.0°
C16	C08	C07	H6	179.6°	180.0°
C16	C08	C09	H7	145.7°	155.0°
C16	C08	C09	H8	27.4°	35.0°
C08	C16	C17	H15	0.4°	0.0°
C04	C05	C06	H4	180.0°	180.0°
C04	C05	C06	C07	0.1°	0.1°
C05	C04	C03	H3	1.2°	0.1°
C04	C05	C06	H5	179.9°	180.0°
C09	C08	C07	C06	179.7°	180.0°
C09	C08	C07	H6	0.4°	0.1°
C08	C09	H7	H8	117.5°	120.0°
C08	C09	C10	H9	161.8°	60.0°
C08	C09	C10	H10	44.6°	60.0°
C08	C07	C06	C05	0.4°	0.1°
C08	C07	C06	H6	180.0°	180.0°
C08	C07	C06	H5	179.6°	180.0°
C07	C08	C09	H7	34.2°	25.0°
C07	C08	C09	H8	152.6°	145.0°
C05	C06	C07	H5	180.0°	179.9°
C05	C06	C07	H6	179.5°	180.0°
C07	C06	C05	H4	179.9°	179.9°
H1	C01	C02	H2	0.5°	0.3°
H1	C01	C17	H15	0.0°	0.2°
H2	C02	C03	H3	0.9°	0.0°
H4	C05	C06	H5	0.1°	0.0°
H5	C06	C07	H6	0.4°	0.0°
H7	C09	C10	H9	77.3°	180.0°
H7	C09	C10	H10	165.4°	60.0°
H8	C09	C10	H9	41.0°	60.1°
H8	C09	C10	H10	76.2°	180.0°
H9	C10	C11	H11	168.8°	180.0°
H9	C10	C11	H12	72.1°	60.0°
H10	C10	C11	H11	74.0°	59.9°
H10	C10	C11	H12	45.1°	180.0°
H11	C11	C12	H13	81.8°	180.0°
H11	C11	C12	H14	36.0°	60.0°
H12	C11	C12	H13	159.1°	60.0°
H12	C11	C12	H14	83.1°	180.0°

Release date:	2022-03-02
Definition date:	2021-01-19
Last modified:	2022-02-25
Release status:	REL
Processing site:	PDBE
Derived from:	7BM7