JYZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	O02	sing	1.43Å	1.40Å
O02	C03	sing	1.36Å	1.40Å
N09	C08	trip	1.14Å	1.13Å
O19	C18	sing	1.36Å	1.40Å
C08	C07	sing	1.43Å	1.53Å
C03	C04	doub	1.38Å	1.39Å	Aromatic
C03	C22	sing	1.40Å	1.39Å	Aromatic
C04	C05	sing	1.40Å	1.39Å	Aromatic
O23	C22	sing	1.36Å	1.40Å
C18	C17	doub	1.39Å	1.39Å	Aromatic
C18	C13	sing	1.39Å	1.38Å	Aromatic
C22	C21	doub	1.39Å	1.38Å	Aromatic
N12	C13	sing	1.40Å	1.46Å
N12	C10	sing	1.35Å	1.46Å
C17	C16	sing	1.38Å	1.39Å	Aromatic
C07	C10	sing	1.47Å	1.52Å
C07	C06	doub	1.38Å	1.32Å
C05	C06	sing	1.46Å	1.53Å
C05	C20	doub	1.40Å	1.39Å	Aromatic
C13	C14	doub	1.39Å	1.39Å	Aromatic
C10	O11	doub	1.22Å	1.18Å
C21	C20	sing	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
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	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
C21	H11	sing	1.08Å	1.08Å
N12	H12	sing	0.97Å	1.00Å
O19	H13	sing	0.97Å	0.95Å
O23	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	O02	C03	115.7°	117.0°
O02	C01	H1	109.5°	109.4°
O02	C01	H2	109.4°	109.4°
O02	C01	H3	109.5°	109.5°
O02	C03	C04	121.0°	120.0°
O02	C03	C22	119.6°	120.0°
N09	C08	C07	179.2°	179.9°
O19	C18	C17	120.5°	120.1°
O19	C18	C13	119.0°	120.1°
C18	O19	H13	109.5°	113.9°
C08	C07	C10	117.5°	120.0°
C08	C07	C06	125.4°	120.0°
C04	C03	C22	119.4°	120.0°
C03	C04	C05	120.4°	119.8°
C03	C04	H4	119.8°	120.1°
C03	C22	O23	120.0°	119.9°
C03	C22	C21	120.3°	120.2°
C04	C05	C06	123.3°	120.1°
C04	C05	C20	119.7°	119.8°
C05	C04	H4	119.8°	120.1°
O23	C22	C21	119.7°	119.9°
C22	O23	H14	109.5°	113.9°
C17	C18	C13	120.5°	119.8°
C18	C17	C16	119.8°	120.0°
C18	C17	H9	120.1°	120.0°
C18	C13	N12	117.2°	120.1°
C18	C13	C14	119.6°	119.8°
C22	C21	C20	120.1°	120.2°
C22	C21	H11	119.9°	119.9°
C13	N12	C10	126.2°	120.0°
N12	C13	C14	123.2°	120.1°
C13	N12	H12	116.9°	120.0°
N12	C10	C07	118.0°	120.0°
N12	C10	O11	123.1°	120.0°
C10	N12	H12	116.9°	120.0°
C17	C16	C15	119.9°	120.2°
C17	C16	H8	120.0°	119.9°
C16	C17	H9	120.1°	120.0°
C10	C07	C06	117.1°	120.0°
C07	C10	O11	118.8°	120.0°
C07	C06	C05	128.2°	120.0°
C07	C06	H5	115.9°	120.0°
C06	C05	C20	117.0°	120.1°
C05	C06	H5	115.9°	120.0°
C05	C20	C21	120.0°	120.0°
C05	C20	H10	120.0°	120.0°
C13	C14	C15	120.1°	120.0°
C13	C14	H6	119.9°	120.0°
C21	C20	H10	120.0°	120.0°
C20	C21	H11	119.9°	119.9°
C16	C15	C14	120.0°	120.1°
C16	C15	H7	120.0°	119.9°
C15	C16	H8	120.0°	119.9°
C15	C14	H6	119.9°	120.0°
C14	C15	H7	120.0°	119.9°
H1	C01	H2	109.5°	109.4°
H1	C01	H3	109.4°	109.5°
H2	C01	H3	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	O02	C03	C04	3.3°	0.0°
C01	O02	C03	C22	176.7°	179.8°
O02	C01	H1	H2	120.0°	119.9°
O02	C01	H1	H3	120.0°	120.0°
O02	C01	H2	H3	120.0°	120.0°
O02	C03	C04	C22	180.0°	179.7°
O02	C03	C04	C05	179.6°	179.8°
O02	C03	C22	O23	0.2°	0.2°
O02	C03	C22	C21	179.9°	179.7°
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	0.3°	0.3°
N09	C08	C07	C10	40.4°	125.9°
N09	C08	C07	C06	138.5°	54.1°
O19	C18	C17	C13	179.8°	179.8°
O19	C18	C13	N12	0.4°	0.4°
O19	C18	C17	C16	179.9°	180.0°
O19	C18	C13	C14	179.8°	180.0°
O19	C18	C17	H9	0.1°	0.1°
C08	C07	C10	N12	8.6°	0.0°
C08	C07	C10	C06	179.0°	180.0°
C08	C07	C06	C05	1.1°	7.6°
C08	C07	C10	O11	171.9°	180.0°
C08	C07	C06	H5	178.9°	172.4°
C03	C04	C05	H4	180.0°	179.9°
C04	C03	C22	O23	179.8°	180.0°
C04	C03	C22	C21	0.1°	0.0°
C03	C04	C05	C06	179.8°	180.0°
C03	C04	C05	C20	0.6°	0.1°
C22	C03	C04	C05	0.4°	0.1°
C03	C22	O23	C21	179.8°	180.0°
C03	C22	C21	C20	0.0°	0.0°
C22	C03	C04	H4	179.6°	179.9°
C03	C22	C21	H11	180.0°	180.0°
C03	C22	O23	H14	180.0°	90.0°
C04	C05	C06	C07	5.5°	146.5°
C04	C05	C06	C20	179.2°	179.8°
C04	C05	C20	C21	0.5°	0.1°
C04	C05	C06	H5	174.5°	33.5°
C04	C05	C20	H10	179.4°	180.0°
O23	C22	C21	C20	179.8°	180.0°
O23	C22	C21	H11	0.2°	0.0°
C17	C18	C13	N12	179.7°	179.7°
C18	C17	C16	H9	180.0°	180.0°
C17	C18	C13	C14	0.3°	0.1°
C18	C17	C16	C15	0.1°	0.1°
C18	C17	C16	H8	179.9°	180.0°
C17	C18	O19	H13	180.0°	90.1°
C18	C13	N12	C14	179.4°	179.6°
C18	C13	N12	C10	177.2°	149.2°
C13	C18	C17	C16	0.1°	0.1°
C18	C13	C14	C15	0.4°	0.1°
C18	C13	C14	H6	179.6°	180.0°
C13	C18	C17	H9	179.9°	179.9°
C18	C13	N12	H12	2.8°	30.8°
C13	C18	O19	H13	0.1°	90.1°
C22	C21	C20	C05	0.2°	0.1°
C22	C21	C20	H11	180.0°	179.9°
C22	C21	C20	H10	179.7°	179.9°
C21	C22	O23	H14	0.1°	90.0°
C13	N12	C10	H12	180.0°	179.9°
C13	N12	C10	C07	179.4°	178.0°
C13	N12	C10	O11	0.0°	2.1°
N12	C13	C14	C15	179.7°	179.7°
N12	C13	C14	H6	0.2°	0.4°
N12	C10	C07	O11	179.4°	180.0°
N12	C10	C07	C06	170.4°	180.0°
C10	N12	C13	C14	3.4°	30.4°
C17	C16	C15	H8	180.0°	180.0°
C17	C16	C15	C14	0.0°	0.1°
C17	C16	C15	H7	180.0°	179.9°
C10	C07	C06	C05	180.0°	172.4°
C10	C07	C06	H5	0.0°	7.6°
C07	C10	N12	H12	0.6°	2.1°
C07	C06	C05	H5	180.0°	180.0°
C07	C06	C05	C20	175.3°	33.3°
C06	C07	C10	O11	9.1°	0.0°
C06	C05	C20	C21	179.8°	180.0°
C06	C05	C04	H4	0.3°	0.2°
C06	C05	C20	H10	0.2°	0.2°
C05	C20	C21	H10	180.0°	179.9°
C20	C05	C04	H4	179.4°	180.0°
C20	C05	C06	H5	4.7°	146.7°
C05	C20	C21	H11	179.7°	180.0°
C13	C14	C15	C16	0.2°	0.1°
C13	C14	C15	H6	180.0°	179.9°
C13	C14	C15	H7	179.8°	179.9°
C14	C13	N12	H12	176.6°	149.6°
O11	C10	N12	H12	180.0°	177.9°
C16	C15	C14	H7	180.0°	180.0°
C16	C15	C14	H6	179.8°	180.0°
C15	C16	C17	H9	179.9°	179.9°
C14	C15	C16	H8	179.9°	180.0°
H1	C01	H2	H3	120.0°	120.1°
H6	C14	C15	H7	0.3°	0.0°
H7	C15	C16	H8	0.0°	0.0°
H8	C16	C17	H9	0.1°	0.0°
H10	C20	C21	H11	0.3°	0.1°

Release date:	2020-04-08
Definition date:	2019-04-11
Last modified:	2020-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	6RCB