ORJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.37Å	1.37Å	Aromatic
C15	C16	sing	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.41Å	1.45Å	Aromatic
F17	C16	sing	1.35Å	1.39Å
O23	C22	sing	1.36Å	1.44Å
C16	C18	doub	1.38Å	1.42Å	Aromatic
C01	N02	sing	1.47Å	1.43Å
N02	C03	sing	1.35Å	1.44Å
C13	N12	sing	1.35Å	1.46Å	Aromatic
C13	C19	doub	1.40Å	1.36Å	Aromatic
C18	C19	sing	1.39Å	1.40Å	Aromatic
N12	C11	doub	1.29Å	1.39Å	Aromatic
C22	C21	doub	1.39Å	1.38Å	Aromatic
C22	C06	sing	1.39Å	1.42Å	Aromatic
C21	C09	sing	1.39Å	1.42Å	Aromatic
C19	S20	sing	1.76Å	1.69Å	Aromatic
C03	C05	sing	1.51Å	1.50Å
C03	O04	doub	1.21Å	1.20Å
C05	C06	sing	1.51Å	1.50Å
C06	C07	doub	1.38Å	1.37Å	Aromatic
C11	S20	sing	1.76Å	1.68Å	Aromatic
C11	O10	sing	1.35Å	1.42Å
C09	O10	sing	1.36Å	1.43Å
C09	C08	doub	1.39Å	1.38Å	Aromatic
C07	C08	sing	1.38Å	1.41Å	Aromatic
C15	H1	sing	1.08Å	1.08Å
C21	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
N02	H6	sing	0.97Å	1.00Å
C05	H7	sing	1.09Å	1.10Å
C05	H8	sing	1.09Å	1.10Å
C07	H9	sing	1.08Å	1.08Å
C08	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
O23	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	120.2°	120.5°
C15	C14	C13	119.9°	120.5°
C14	C15	H1	119.9°	119.8°
C15	C14	H11	120.0°	119.7°
C15	C16	F17	118.9°	120.0°
C15	C16	C18	119.7°	119.9°
C16	C15	H1	119.9°	119.7°
C14	C13	N12	123.0°	128.7°
C14	C13	C19	120.2°	118.4°
C13	C14	H11	120.0°	119.8°
F17	C16	C18	121.4°	120.0°
O23	C22	C21	119.1°	120.0°
O23	C22	C06	120.6°	120.0°
C22	O23	H13	109.5°	114.0°
C16	C18	C19	120.1°	120.2°
C16	C18	H12	120.0°	119.9°
C01	N02	C03	118.9°	120.0°
N02	C01	H3	109.5°	109.5°
N02	C01	H4	109.5°	109.5°
N02	C01	H5	109.5°	109.5°
C01	N02	H6	120.6°	120.0°
N02	C03	C05	117.7°	120.0°
N02	C03	O04	121.5°	120.0°
C03	N02	H6	120.6°	120.0°
N12	C13	C19	116.8°	112.9°
C13	N12	C11	110.1°	117.9°
C13	C19	C18	119.9°	120.4°
C13	C19	S20	105.8°	108.4°
C18	C19	S20	134.4°	131.2°
C19	C18	H12	120.0°	120.0°
N12	C11	S20	108.9°	110.3°
N12	C11	O10	127.4°	124.8°
C21	C22	C06	120.4°	120.0°
C22	C21	C09	119.5°	119.8°
C22	C21	H2	120.2°	120.1°
C22	C06	C05	120.9°	120.0°
C22	C06	C07	120.3°	120.1°
C21	C09	O10	122.9°	120.0°
C21	C09	C08	119.3°	120.0°
C09	C21	H2	120.2°	120.1°
C19	S20	C11	98.5°	90.5°
C05	C03	O04	120.9°	120.0°
C03	C05	C06	113.0°	109.4°
C03	C05	H7	108.6°	109.5°
C03	C05	H8	108.6°	109.5°
C05	C06	C07	118.8°	119.9°
C06	C05	H7	108.6°	109.5°
C06	C05	H8	108.6°	109.5°
C06	C07	C08	119.1°	120.1°
C06	C07	H9	120.4°	120.0°
S20	C11	O10	123.7°	124.8°
C11	O10	C09	118.8°	118.0°
O10	C09	C08	117.8°	120.0°
C09	C08	C07	121.4°	120.1°
C09	C08	H10	119.3°	120.0°
C08	C07	H9	120.5°	120.0°
C07	C08	H10	119.3°	120.0°
H3	C01	H4	109.4°	109.5°
H3	C01	H5	109.5°	109.5°
H4	C01	H5	109.5°	109.5°
H7	C05	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H1	180.0°	180.0°
C15	C14	C13	H11	180.0°	180.0°
C14	C15	C16	F17	179.3°	180.0°
C14	C15	C16	C18	0.5°	0.0°
C15	C14	C13	N12	179.7°	180.0°
C15	C14	C13	C19	0.4°	0.0°
C16	C15	C14	C13	0.6°	0.0°
C15	C16	F17	C18	179.9°	180.0°
C15	C16	C18	C19	0.4°	0.1°
C16	C15	C14	H11	179.4°	180.0°
C15	C16	C18	H12	179.6°	180.0°
C14	C13	N12	C19	179.8°	180.0°
C14	C13	C19	C18	0.3°	0.0°
C14	C13	N12	C11	179.6°	180.0°
C14	C13	C19	S20	179.1°	179.9°
C13	C14	C15	H1	179.4°	180.0°
F17	C16	C18	C19	179.5°	180.0°
F17	C16	C15	H1	0.7°	0.0°
F17	C16	C18	H12	0.5°	0.0°
O23	C22	C21	C06	179.8°	180.0°
O23	C22	C21	C09	179.1°	180.0°
O23	C22	C06	C05	1.0°	0.0°
O23	C22	C06	C07	179.8°	180.0°
O23	C22	C21	H2	0.9°	0.3°
C16	C18	C19	C13	0.2°	0.1°
C16	C18	C19	H12	180.0°	179.9°
C16	C18	C19	S20	178.9°	179.9°
C18	C16	C15	H1	179.4°	179.9°
C01	N02	C03	H6	180.0°	179.9°
C01	N02	C03	C05	179.4°	180.0°
C01	N02	C03	O04	0.4°	0.1°
N02	C01	H3	H4	120.0°	120.0°
N02	C01	H3	H5	120.0°	120.0°
N02	C01	H4	H5	120.0°	120.0°
N02	C03	C05	O04	179.8°	180.0°
N02	C03	C05	C06	137.5°	180.0°
C03	N02	C01	H3	180.0°	60.1°
C03	N02	C01	H4	60.0°	179.9°
C03	N02	C01	H5	60.0°	60.0°
N02	C03	C05	H7	17.0°	60.0°
N02	C03	C05	H8	101.9°	60.0°
N12	C13	C19	C18	179.9°	180.0°
N12	C13	C19	S20	0.7°	0.1°
C13	N12	C11	S20	0.3°	0.0°
C13	N12	C11	O10	179.6°	180.0°
N12	C13	C14	H11	0.3°	0.0°
C13	C19	C18	S20	179.2°	180.0°
C19	C13	N12	C11	0.3°	0.0°
C13	C19	S20	C11	0.8°	0.0°
C19	C13	C14	H11	179.6°	180.0°
C13	C19	C18	H12	179.7°	180.0°
C18	C19	S20	C11	179.9°	180.0°
N12	C11	S20	C19	0.7°	0.0°
N12	C11	S20	O10	179.3°	180.0°
N12	C11	O10	C09	11.6°	174.0°
C22	C21	C09	H2	180.0°	179.7°
C21	C22	C06	C05	179.1°	180.0°
C21	C22	C06	C07	0.0°	0.0°
C22	C21	C09	O10	179.3°	179.7°
C22	C21	C09	C08	2.2°	0.0°
C21	C22	O23	H13	180.0°	90.0°
C06	C22	C21	C09	1.1°	0.0°
C22	C06	C05	C03	73.5°	85.0°
C22	C06	C05	C07	179.2°	180.0°
C22	C06	C07	C08	0.0°	0.0°
C06	C22	C21	H2	178.9°	179.7°
C22	C06	C05	H7	47.1°	34.9°
C22	C06	C05	H8	166.0°	155.0°
C22	C06	C07	H9	180.0°	180.0°
C06	C22	O23	H13	0.2°	90.0°
C21	C09	O10	C11	47.6°	70.2°
C21	C09	O10	C08	177.1°	179.7°
C21	C09	C08	C07	2.2°	0.0°
C21	C09	C08	H10	177.8°	180.0°
C19	S20	C11	O10	180.0°	180.0°
S20	C19	C18	H12	1.1°	0.0°
C03	C05	C06	H7	120.5°	120.0°
C03	C05	C06	H8	120.5°	120.0°
C03	C05	C06	C07	107.4°	95.0°
C05	C03	N02	H6	0.6°	0.1°
C03	C05	H7	H8	118.4°	120.0°
O04	C03	C05	C06	42.6°	0.0°
O04	C03	N02	H6	179.6°	180.0°
O04	C03	C05	H7	163.2°	120.0°
O04	C03	C05	H8	77.9°	120.0°
C05	C06	C07	C08	179.2°	179.9°
C06	C05	H7	H8	118.4°	120.0°
C05	C06	C07	H9	0.8°	0.0°
C06	C07	C08	C09	1.2°	0.0°
C06	C07	C08	H9	180.0°	180.0°
C07	C06	C05	H7	132.1°	145.0°
C07	C06	C05	H8	13.2°	25.0°
C06	C07	C08	H10	178.8°	180.0°
S20	C11	O10	C09	169.2°	6.0°
C11	O10	C09	C08	135.3°	110.1°
O10	C09	C08	C07	179.5°	179.7°
O10	C09	C21	H2	0.7°	0.0°
O10	C09	C08	H10	0.5°	0.3°
C09	C08	C07	H10	180.0°	180.0°
C08	C09	C21	H2	177.8°	179.7°
C09	C08	C07	H9	178.8°	180.0°
H1	C15	C14	H11	0.6°	0.0°
H3	C01	H4	H5	120.0°	120.0°
H3	C01	N02	H6	0.0°	120.0°
H4	C01	N02	H6	120.0°	0.0°
H5	C01	N02	H6	120.0°	120.0°
H9	C07	C08	H10	1.1°	0.0°

Release date:	2020-07-01
Definition date:	2019-07-03
Last modified:	2020-06-26
Release status:	REL
Processing site:	RCSB
Derived from:	6PK2