A1D48

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N17	C18	sing	1.36Å	1.33Å	Aromatic
N17	C16	sing	1.38Å	1.32Å	Aromatic
C18	N19	doub	1.30Å	1.34Å	Aromatic
C16	C15	doub	1.39Å	1.42Å	Aromatic
C16	C20	sing	1.41Å	1.34Å	Aromatic
N19	C20	sing	1.36Å	1.36Å	Aromatic
C15	C14	sing	1.36Å	1.36Å	Aromatic
C20	C21	doub	1.39Å	1.40Å	Aromatic
C14	C13	doub	1.40Å	1.37Å	Aromatic
C21	C13	sing	1.40Å	1.38Å	Aromatic
O01	C02	doub	1.22Å	1.18Å
C13	C12	sing	1.47Å	1.50Å
C02	C03	sing	1.47Å	1.48Å
C02	N11	sing	1.34Å	1.44Å
C12	C03	doub	1.37Å	1.31Å
C03	C04	sing	1.48Å	1.50Å
N11	C10	sing	1.39Å	1.50Å
C04	C10	doub	1.40Å	1.41Å	Aromatic
C04	C05	sing	1.40Å	1.39Å	Aromatic
C10	C09	sing	1.39Å	1.37Å	Aromatic
O06	C05	sing	1.36Å	1.40Å
C05	C07	doub	1.39Å	1.39Å	Aromatic
C09	C08	doub	1.38Å	1.40Å	Aromatic
C07	C08	sing	1.38Å	1.43Å	Aromatic
C15	H1	sing	1.08Å	1.08Å
C21	H2	sing	1.08Å	1.08Å
O06	H3	sing	0.97Å	0.95Å
C07	H4	sing	1.08Å	1.08Å
C08	H5	sing	1.08Å	1.08Å
C09	H6	sing	1.08Å	1.08Å
N11	H7	sing	0.97Å	1.00Å
C12	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
N17	H10	sing	0.97Å	1.00Å
C18	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	N17	C16	107.3°	107.4°
N17	C18	N19	112.0°	110.1°
C18	N17	H10	126.3°	126.2°
N17	C18	H11	124.0°	124.9°
N17	C16	C15	129.8°	133.9°
N17	C16	C20	107.0°	105.9°
C16	N17	H10	126.4°	126.3°
C18	N19	C20	103.1°	109.6°
N19	C18	H11	124.0°	124.9°
C15	C16	C20	123.2°	120.2°
C16	C15	C14	120.4°	120.2°
C16	C15	H1	119.8°	119.9°
C16	C20	N19	110.6°	106.9°
C16	C20	C21	115.7°	119.6°
N19	C20	C21	133.7°	133.5°
C15	C14	C13	116.8°	120.4°
C14	C15	H1	119.8°	119.9°
C15	C14	H9	121.6°	119.8°
C20	C21	C13	121.3°	119.5°
C20	C21	H2	119.4°	120.3°
C14	C13	C21	122.6°	120.1°
C14	C13	C12	116.7°	119.9°
C13	C14	H9	121.6°	119.8°
C21	C13	C12	120.7°	120.0°
C13	C21	H2	119.3°	120.2°
O01	C02	C03	129.3°	126.0°
O01	C02	N11	123.0°	126.1°
C13	C12	C03	125.1°	120.0°
C13	C12	H8	117.5°	120.0°
C03	C02	N11	107.7°	107.9°
C02	C03	C12	132.4°	127.5°
C02	C03	C04	108.0°	105.0°
C02	N11	C10	107.5°	111.4°
C02	N11	H7	126.2°	124.3°
C12	C03	C04	119.6°	127.5°
C03	C12	H8	117.5°	120.0°
C03	C04	C10	107.3°	106.4°
C03	C04	C05	130.9°	133.3°
N11	C10	C04	109.5°	109.2°
N11	C10	C09	129.8°	131.6°
C10	N11	H7	126.2°	124.2°
C10	C04	C05	121.8°	120.3°
C04	C10	C09	120.7°	119.2°
C04	C05	O06	122.6°	120.2°
C04	C05	C07	117.9°	119.6°
C10	C09	C08	118.3°	120.2°
C10	C09	H6	120.8°	119.9°
O06	C05	C07	119.4°	120.2°
C05	O06	H3	109.5°	114.0°
C05	C07	C08	119.7°	120.0°
C05	C07	H4	120.1°	120.0°
C09	C08	C07	121.5°	120.7°
C09	C08	H5	119.3°	119.6°
C08	C09	H6	120.9°	119.8°
C08	C07	H4	120.1°	120.0°
C07	C08	H5	119.2°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	N17	C16	H10	180.0°	179.5°
N17	C18	N19	H11	180.0°	179.6°
C18	N17	C16	C15	179.7°	179.9°
C18	N17	C16	C20	0.3°	0.3°
N17	C18	N19	C20	0.1°	0.5°
C16	N17	C18	N19	0.1°	0.5°
N17	C16	C15	C20	179.3°	179.6°
N17	C16	C20	N19	0.4°	0.0°
N17	C16	C15	C14	179.0°	180.0°
N17	C16	C20	C21	178.8°	179.9°
N17	C16	C15	H1	1.0°	0.0°
C16	N17	C18	H11	179.9°	180.0°
C18	N19	C20	C16	0.3°	0.3°
C18	N19	C20	C21	178.7°	179.6°
N19	C18	N17	H10	179.9°	180.0°
C15	C16	C20	N19	179.8°	179.7°
C16	C15	C14	H1	180.0°	180.0°
C15	C16	C20	C21	0.6°	0.4°
C16	C15	C14	C13	0.5°	0.0°
C16	C15	C14	H9	179.5°	179.9°
C15	C16	N17	H10	0.3°	0.5°
C16	C20	N19	C21	178.9°	179.9°
C20	C16	C15	C14	0.3°	0.3°
C16	C20	C21	C13	1.2°	0.1°
C20	C16	C15	H1	179.7°	179.7°
C16	C20	C21	H2	178.8°	179.9°
C20	C16	N17	H10	179.7°	179.8°
N19	C20	C21	C13	179.9°	179.9°
N19	C20	C21	H2	0.1°	0.0°
C20	N19	C18	H11	179.9°	180.0°
C15	C14	C13	H9	180.0°	179.9°
C15	C14	C13	C21	1.1°	0.3°
C15	C14	C13	C12	179.4°	180.0°
C20	C21	C13	C14	1.5°	0.3°
C20	C21	C13	H2	180.0°	180.0°
C20	C21	C13	C12	179.7°	180.0°
C14	C13	C21	C12	178.3°	179.7°
C14	C13	C12	C03	154.8°	140.7°
C13	C14	C15	H1	179.5°	180.0°
C14	C13	C21	H2	178.5°	179.8°
C14	C13	C12	H8	25.2°	39.3°
C21	C13	C12	C03	26.8°	39.0°
C21	C13	C12	H8	153.2°	141.0°
C21	C13	C14	H9	178.9°	179.8°
O01	C02	C03	N11	179.6°	180.0°
O01	C02	C03	C12	1.0°	0.0°
O01	C02	C03	C04	179.6°	180.0°
O01	C02	N11	C10	179.7°	179.9°
O01	C02	N11	H7	0.3°	0.0°
C13	C12	C03	C02	11.8°	8.3°
C13	C12	C03	H8	180.0°	180.0°
C13	C12	C03	C04	169.8°	171.8°
C12	C13	C21	H2	0.2°	0.0°
C12	C13	C14	H9	0.6°	0.1°
C02	C03	C12	C04	178.4°	180.0°
C03	C02	N11	C10	0.6°	0.2°
C02	C03	C04	C10	0.7°	0.1°
C02	C03	C04	C05	179.6°	179.8°
C03	C02	N11	H7	179.4°	180.0°
C02	C03	C12	H8	168.2°	171.7°
N11	C02	C03	C12	179.4°	180.0°
N11	C02	C03	C04	0.8°	0.0°
C02	N11	C10	H7	180.0°	179.8°
C02	N11	C10	C04	0.2°	0.3°
C02	N11	C10	C09	178.8°	180.0°
C12	C03	C04	C10	179.5°	179.8°
C12	C03	C04	C05	0.8°	0.2°
C03	C04	C10	N11	0.3°	0.2°
C03	C04	C10	C05	179.7°	180.0°
C03	C04	C10	C09	179.4°	180.0°
C03	C04	C05	O06	0.5°	0.0°
C03	C04	C05	C07	180.0°	180.0°
C04	C03	C12	H8	10.2°	8.3°
N11	C10	C04	C09	179.1°	179.7°
N11	C10	C04	C05	179.9°	179.7°
N11	C10	C09	C08	179.6°	179.7°
N11	C10	C09	H6	0.4°	0.3°
C10	C04	C05	O06	179.1°	180.0°
C10	C04	C05	C07	0.3°	0.0°
C04	C10	C09	C08	0.7°	0.0°
C04	C10	C09	H6	179.3°	180.0°
C04	C10	N11	H7	179.8°	179.9°
C05	C04	C10	C09	0.8°	0.0°
C04	C05	O06	C07	179.4°	180.0°
C04	C05	C07	C08	0.3°	0.0°
C04	C05	O06	H3	180.0°	90.0°
C04	C05	C07	H4	179.7°	180.0°
C10	C09	C08	H6	180.0°	180.0°
C10	C09	C08	C07	0.1°	0.0°
C10	C09	C08	H5	179.9°	179.9°
C09	C10	N11	H7	1.2°	0.2°
O06	C05	C07	C08	179.8°	180.0°
O06	C05	C07	H4	0.2°	0.0°
C05	C07	C08	C09	0.4°	0.0°
C05	C07	C08	H4	180.0°	180.0°
C07	C05	O06	H3	0.6°	90.0°
C05	C07	C08	H5	179.6°	179.9°
C09	C08	C07	H5	180.0°	179.9°
C09	C08	C07	H4	179.6°	180.0°
C07	C08	C09	H6	179.9°	180.0°
H1	C15	C14	H9	0.5°	0.1°
H4	C07	C08	H5	0.5°	0.1°
H5	C08	C09	H6	0.1°	0.1°
H10	N17	C18	H11	0.1°	0.4°

Release date:	2024-06-12
Definition date:	2023-12-21
Last modified:	2024-06-07
Release status:	REL
Processing site:	PDBC
Derived from:	8XGT