V48

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C20	doub	1.38Å	1.40Å	Aromatic
C21	C22	sing	1.38Å	1.40Å	Aromatic
C20	C05	sing	1.38Å	1.39Å	Aromatic
C22	C03	doub	1.39Å	1.39Å	Aromatic
C05	C06	sing	1.51Å	1.54Å
C05	C04	doub	1.38Å	1.38Å	Aromatic
C06	C07	sing	1.51Å	1.54Å
C04	C03	sing	1.39Å	1.38Å	Aromatic
C03	O02	sing	1.36Å	1.41Å
O13	N11	sing	1.22Å	1.18Å
O12	N11	doub	1.22Å	1.41Å
O08	C07	sing	1.34Å	1.40Å
O08	C09	sing	1.36Å	1.41Å
C07	O19	doub	1.21Å	1.18Å
O02	C01	sing	1.43Å	1.40Å
N11	C10	sing	1.48Å	1.46Å
C09	C10	doub	1.39Å	1.40Å	Aromatic
C09	C18	sing	1.38Å	1.39Å	Aromatic
C10	C14	sing	1.38Å	1.39Å	Aromatic
C18	C16	doub	1.40Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.40Å	1.39Å	Aromatic
C16	C17	sing	1.47Å	1.52Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C04	H4	sing	1.08Å	1.08Å
C06	H5	sing	1.09Å	1.10Å
C06	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C20	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.08Å	1.08Å
C22	H15	sing	1.08Å	1.08Å
C17	O1	doub	1.21Å	1.43Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C21	C22	121.1°	120.1°
C21	C20	C05	119.0°	120.1°
C21	C20	H13	120.5°	120.0°
C20	C21	H14	119.4°	119.9°
C21	C22	C03	119.9°	119.9°
C22	C21	H14	119.4°	120.0°
C21	C22	H15	120.1°	120.0°
C20	C05	C06	122.3°	120.0°
C20	C05	C04	118.7°	120.1°
C05	C20	H13	120.5°	120.0°
C22	C03	C04	117.9°	119.9°
C22	C03	O02	122.7°	120.1°
C03	C22	H15	120.0°	120.0°
C06	C05	C04	118.9°	120.0°
C05	C06	C07	111.7°	109.5°
C05	C06	H5	108.9°	109.4°
C05	C06	H6	108.9°	109.5°
C05	C04	C03	123.2°	119.9°
C05	C04	H4	118.4°	120.1°
C06	C07	O08	119.9°	120.0°
C06	C07	O19	121.0°	120.0°
C07	C06	H5	108.9°	109.5°
C07	C06	H6	108.9°	109.5°
C04	C03	O02	119.4°	120.1°
C03	C04	H4	118.4°	120.0°
C03	O02	C01	116.2°	117.0°
O13	N11	O12	119.5°	120.1°
O13	N11	C10	120.9°	120.0°
O12	N11	C10	119.6°	120.0°
C07	O08	C09	116.3°	117.0°
O08	C07	O19	119.1°	120.0°
O08	C09	C10	120.4°	120.0°
O08	C09	C18	119.4°	120.0°
O02	C01	H1	109.5°	109.5°
O02	C01	H2	109.4°	109.5°
O02	C01	H3	109.5°	109.5°
N11	C10	C09	121.3°	119.8°
N11	C10	C14	118.8°	119.8°
C10	C09	C18	120.1°	120.0°
C09	C10	C14	119.9°	120.3°
C09	C18	C16	119.3°	119.8°
C09	C18	H12	120.4°	120.1°
C10	C14	C15	120.4°	120.2°
C10	C14	H7	119.8°	119.9°
C18	C16	C15	121.0°	119.7°
C18	C16	C17	119.1°	120.1°
C16	C18	H12	120.3°	120.1°
C14	C15	C16	119.3°	119.9°
C15	C14	H7	119.8°	119.9°
C14	C15	H8	120.4°	120.0°
C15	C16	C17	120.0°	120.1°
C16	C15	H8	120.3°	120.0°
C16	C17	H9	120.5°	120.0°
C16	C17	O1	119.1°	120.0°
H1	C01	H2	109.5°	109.4°
H1	C01	H3	109.5°	109.5°
H2	C01	H3	109.5°	109.5°
H5	C06	H6	109.5°	109.5°
H9	C17	O1	120.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C21	C22	H14	180.0°	179.6°
C21	C20	C05	H13	180.0°	179.9°
C20	C21	C22	C03	0.2°	0.6°
C21	C20	C05	C06	179.8°	180.0°
C21	C20	C05	C04	1.1°	0.1°
C20	C21	C22	H15	179.7°	180.0°
C22	C21	C20	C05	0.1°	0.4°
C21	C22	C03	H15	180.0°	179.4°
C21	C22	C03	C04	0.8°	0.6°
C21	C22	C03	O02	179.6°	179.7°
C22	C21	C20	H13	179.9°	179.7°
C20	C05	C06	C04	178.7°	179.9°
C20	C05	C06	C07	80.6°	89.9°
C20	C05	C04	C03	2.3°	0.1°
C20	C05	C04	H4	177.7°	180.0°
C20	C05	C06	H5	159.1°	30.0°
C20	C05	C06	H6	39.7°	150.0°
C05	C20	C21	H14	179.9°	180.0°
C22	C03	C04	C05	2.1°	0.3°
C22	C03	C04	O02	178.8°	179.7°
C22	C03	O02	C01	17.3°	0.3°
C22	C03	C04	H4	177.9°	179.7°
C03	C22	C21	H14	179.8°	179.8°
C05	C06	C07	H5	120.3°	119.9°
C05	C06	C07	H6	120.3°	120.0°
C06	C05	C04	C03	179.0°	180.0°
C05	C06	C07	O08	155.6°	180.0°
C05	C06	C07	O19	23.4°	0.0°
C06	C05	C04	H4	1.0°	0.0°
C05	C06	H5	H6	118.9°	120.0°
C06	C05	C20	H13	0.2°	0.0°
C04	C05	C06	C07	100.7°	90.0°
C05	C04	C03	H4	180.0°	180.0°
C05	C04	C03	O02	179.0°	180.0°
C04	C05	C06	H5	19.6°	150.0°
C04	C05	C06	H6	139.0°	30.0°
C04	C05	C20	H13	178.9°	180.0°
C06	C07	O08	O19	179.0°	180.0°
C06	C07	O08	C09	172.0°	174.9°
C07	C06	H5	H6	119.0°	120.1°
C04	C03	O02	C01	164.0°	180.0°
C04	C03	C22	H15	179.2°	180.0°
C03	O02	C01	H1	180.0°	60.0°
C03	O02	C01	H2	60.0°	60.0°
C03	O02	C01	H3	60.0°	180.0°
O02	C03	C04	H4	0.9°	0.0°
O02	C03	C22	H15	0.4°	0.3°
O13	N11	O12	C10	178.2°	180.0°
O13	N11	C10	C09	129.6°	0.0°
O13	N11	C10	C14	51.1°	180.0°
O12	N11	C10	C09	52.2°	180.0°
O12	N11	C10	C14	127.1°	0.1°
C07	O08	C09	C10	87.3°	87.2°
C07	O08	C09	C18	94.4°	93.1°
O08	C07	C06	H5	84.1°	60.1°
O08	C07	C06	H6	35.3°	60.0°
C09	O08	C07	O19	9.0°	5.1°
O08	C09	C10	N11	1.9°	0.4°
O08	C09	C10	C18	178.3°	179.7°
O08	C09	C10	C14	178.9°	179.7°
O08	C09	C18	C16	179.4°	179.7°
O08	C09	C18	H12	0.6°	0.3°
O19	C07	C06	H5	96.9°	119.9°
O19	C07	C06	H6	143.7°	120.0°
O02	C01	H1	H2	120.0°	120.0°
O02	C01	H1	H3	120.0°	120.0°
O02	C01	H2	H3	120.0°	120.0°
N11	C10	C09	C14	179.2°	179.9°
N11	C10	C09	C18	179.9°	179.9°
N11	C10	C14	C15	179.6°	179.9°
N11	C10	C14	H7	0.4°	0.1°
C10	C09	C18	C16	1.1°	0.0°
C09	C10	C14	C15	0.3°	0.0°
C09	C10	C14	H7	179.7°	180.0°
C10	C09	C18	H12	178.9°	180.0°
C18	C09	C10	C14	0.6°	0.0°
C09	C18	C16	H12	180.0°	180.0°
C09	C18	C16	C15	1.3°	0.0°
C09	C18	C16	C17	179.4°	180.0°
C10	C14	C15	H7	180.0°	180.0°
C10	C14	C15	C16	0.5°	0.0°
C10	C14	C15	H8	179.5°	179.9°
C18	C16	C15	C14	1.0°	0.0°
C18	C16	C15	C17	179.3°	180.0°
C18	C16	C15	H8	179.0°	179.9°
C18	C16	C17	H9	18.2°	180.0°
C18	C16	C17	O1	161.8°	0.0°
C14	C15	C16	H8	180.0°	179.9°
C14	C15	C16	C17	179.7°	180.0°
C16	C15	C14	H7	179.5°	180.0°
C15	C16	C17	H9	161.1°	0.0°
C15	C16	C18	H12	178.7°	180.0°
C15	C16	C17	O1	18.9°	180.0°
C17	C16	C15	H8	0.3°	0.1°
C16	C17	H9	O1	180.0°	180.0°
C17	C16	C18	H12	0.6°	0.0°
H1	C01	H2	H3	120.0°	120.0°
H7	C14	C15	H8	0.5°	0.1°
H13	C20	C21	H14	0.1°	0.1°
H14	C21	C22	H15	0.2°	0.4°

Release date:	2021-06-09
Definition date:	2021-04-12
Last modified:	2021-06-04
Release status:	REL
Processing site:	PDBE
Derived from:	7O6J