YAG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O22	C21	sing	1.43Å	1.40Å
O23	C18	sing	1.43Å	1.49Å
C19	C18	sing	1.53Å	1.44Å
C19	C20	sing	1.53Å	1.54Å
C21	C18	sing	1.53Å	1.53Å
C18	C17	sing	1.53Å	1.47Å
C20	N15	sing	1.47Å	1.46Å
C17	C16	sing	1.53Å	1.52Å
N15	C14	sing	1.47Å	1.20Å
N15	C16	sing	1.47Å	1.44Å
C14	C11	sing	1.51Å	1.53Å
C11	C12	doub	1.34Å	1.43Å	Aromatic
C11	S10	sing	1.76Å	1.60Å	Aromatic
C12	N13	sing	1.31Å	1.48Å	Aromatic
S10	C01	sing	1.76Å	1.62Å	Aromatic
N13	C01	doub	1.30Å	1.40Å	Aromatic
C01	C02	sing	1.48Å	1.53Å
C02	C09	doub	1.39Å	1.39Å	Aromatic
C02	C03	sing	1.40Å	1.39Å	Aromatic
C09	C06	sing	1.39Å	1.39Å	Aromatic
C03	C04	doub	1.38Å	1.39Å	Aromatic
C06	O07	sing	1.36Å	1.40Å
C06	C05	doub	1.39Å	1.39Å	Aromatic
O07	C08	sing	1.43Å	1.40Å
C04	C05	sing	1.38Å	1.39Å	Aromatic
C17	H1	sing	1.09Å	1.10Å
C17	H2	sing	1.09Å	1.10Å
C20	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
C21	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C03	H7	sing	1.08Å	1.08Å
C04	H8	sing	1.08Å	1.08Å
C05	H9	sing	1.08Å	1.08Å
C08	H10	sing	1.09Å	1.10Å
C08	H11	sing	1.09Å	1.10Å
C08	H12	sing	1.09Å	1.10Å
C09	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C19	H19	sing	1.09Å	1.10Å
C19	H20	sing	1.09Å	1.10Å
O22	H22	sing	0.97Å	0.95Å
O23	H23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	C21	C18	108.0°	109.5°
O22	C21	H5	109.8°	109.5°
O22	C21	H6	109.9°	109.5°
C21	O22	H22	109.5°	114.0°
O23	C18	C19	108.8°	109.5°
O23	C18	C21	108.6°	109.5°
O23	C18	C17	107.7°	109.5°
C18	O23	H23	109.5°	114.0°
C18	C19	C20	115.1°	109.3°
C19	C18	C21	108.2°	109.5°
C19	C18	C17	114.0°	109.2°
C18	C19	H19	108.0°	109.5°
C18	C19	H20	108.1°	109.5°
C19	C20	N15	114.8°	109.5°
C19	C20	H3	108.1°	109.5°
C19	C20	H4	108.1°	109.5°
C20	C19	H19	108.1°	109.5°
C20	C19	H20	108.0°	109.5°
C21	C18	C17	109.5°	109.6°
C18	C21	H5	109.8°	109.4°
C18	C21	H6	109.8°	109.5°
C18	C17	C16	112.3°	109.3°
C18	C17	H1	108.8°	109.5°
C18	C17	H2	108.8°	109.5°
C20	N15	C14	111.2°	111.0°
C20	N15	C16	113.4°	111.2°
N15	C20	H3	108.1°	109.5°
N15	C20	H4	108.1°	109.4°
C17	C16	N15	113.5°	109.5°
C16	C17	H1	108.8°	109.5°
C16	C17	H2	108.8°	109.5°
C17	C16	H17	108.5°	109.5°
C17	C16	H18	108.4°	109.4°
C14	N15	C16	111.0°	111.0°
N15	C14	C11	110.2°	109.5°
N15	C14	H15	109.3°	109.5°
N15	C14	H16	109.3°	109.5°
N15	C16	H17	108.4°	109.5°
N15	C16	H18	108.5°	109.5°
C14	C11	C12	125.9°	125.9°
C14	C11	S10	124.5°	125.9°
C11	C14	H15	109.3°	109.4°
C11	C14	H16	109.3°	109.5°
C12	C11	S10	109.6°	108.3°
C11	C12	N13	110.1°	115.8°
C11	C12	H14	124.9°	122.1°
C11	S10	C01	99.8°	89.8°
C12	N13	C01	110.7°	117.1°
N13	C12	H14	124.9°	122.1°
S10	C01	N13	109.8°	109.0°
S10	C01	C02	124.9°	125.5°
N13	C01	C02	125.3°	125.5°
C01	C02	C09	119.8°	120.1°
C01	C02	C03	120.3°	120.1°
C09	C02	C03	119.9°	119.8°
C02	C09	C06	120.2°	119.8°
C02	C09	H13	119.9°	120.2°
C02	C03	C04	120.0°	119.9°
C02	C03	H7	120.0°	120.0°
C09	C06	O07	119.5°	120.0°
C09	C06	C05	119.8°	120.1°
C06	C09	H13	119.9°	120.1°
C03	C04	C05	120.0°	120.3°
C04	C03	H7	120.0°	120.1°
C03	C04	H8	120.0°	119.9°
O07	C06	C05	120.8°	119.9°
C06	O07	C08	115.5°	117.0°
C06	C05	C04	120.1°	120.2°
C06	C05	H9	119.9°	120.0°
O07	C08	H10	109.5°	109.5°
O07	C08	H11	109.4°	109.5°
O07	C08	H12	109.5°	109.5°
C05	C04	H8	120.0°	119.9°
C04	C05	H9	119.9°	119.9°
H1	C17	H2	109.5°	109.5°
H3	C20	H4	109.5°	109.4°
H5	C21	H6	109.5°	109.4°
H10	C08	H11	109.5°	109.5°
H10	C08	H12	109.5°	109.5°
H11	C08	H12	109.5°	109.4°
H15	C14	H16	109.5°	109.5°
H17	C16	H18	109.5°	109.5°
H19	C19	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	C21	C18	O23	62.6°	59.8°
O22	C21	C18	C19	55.3°	60.3°
O22	C21	C18	H5	119.8°	120.0°
O22	C21	C18	H6	119.8°	120.0°
O22	C21	C18	C17	180.0°	180.0°
O22	C21	H5	H6	120.7°	120.0°
O23	C18	C19	C21	117.8°	120.1°
O23	C18	C19	C17	120.2°	119.9°
O23	C18	C19	C20	95.1°	62.3°
O23	C18	C21	C17	117.4°	120.2°
O23	C18	C17	C16	147.1°	62.3°
O23	C18	C17	H1	92.5°	57.7°
O23	C18	C17	H2	26.7°	177.8°
O23	C18	C21	H5	177.6°	60.2°
O23	C18	C21	H6	57.2°	179.9°
O23	C18	C19	H19	25.8°	177.8°
O23	C18	C19	H20	144.1°	57.7°
C18	C19	C20	H19	120.8°	119.9°
C18	C19	C20	H20	120.8°	119.9°
C19	C18	C21	C17	124.7°	119.7°
C18	C19	C20	N15	50.0°	59.2°
C19	C18	C17	C16	26.3°	57.6°
C19	C18	C17	H1	146.7°	177.6°
C19	C18	C17	H2	94.1°	62.3°
C18	C19	C20	H3	70.8°	60.9°
C18	C19	C20	H4	170.8°	179.1°
C19	C18	C21	H5	64.5°	179.7°
C19	C18	C21	H6	175.1°	59.7°
C18	C19	H19	H20	117.5°	120.1°
C19	C18	O23	H23	180.0°	60.2°
C20	C19	C18	C21	147.1°	177.6°
C20	C19	C18	C17	25.1°	57.6°
C19	C20	N15	H3	120.8°	120.1°
C19	C20	N15	H4	120.8°	120.0°
C19	C20	N15	C14	142.4°	174.1°
C19	C20	N15	C16	16.5°	61.8°
C19	C20	H3	H4	117.6°	120.0°
C20	C19	H19	H20	117.4°	120.2°
C21	C18	C17	C16	95.0°	177.5°
C21	C18	C17	H1	25.4°	62.5°
C21	C18	C17	H2	144.6°	57.6°
C18	C21	H5	H6	120.6°	119.9°
C21	C18	C19	H19	92.1°	57.6°
C21	C18	C19	H20	26.3°	62.4°
C18	C21	O22	H22	180.0°	180.0°
C21	C18	O23	H23	62.5°	59.9°
C18	C17	C16	H1	120.4°	120.0°
C18	C17	C16	H2	120.4°	120.0°
C18	C17	C16	N15	60.5°	59.2°
C18	C17	H1	H2	118.7°	120.1°
C17	C18	C21	H5	60.2°	60.0°
C17	C18	C21	H6	60.2°	60.0°
C18	C17	C16	H17	60.0°	179.2°
C18	C17	C16	H18	178.9°	60.8°
C17	C18	C19	H19	146.0°	62.3°
C17	C18	C19	H20	95.7°	177.6°
C17	C18	O23	H23	56.0°	179.9°
C20	N15	C16	C17	35.6°	61.7°
C20	N15	C14	C16	127.2°	124.2°
C20	N15	C14	C11	166.9°	170.0°
N15	C20	H3	H4	117.6°	119.9°
C20	N15	C14	H15	73.0°	50.1°
C20	N15	C14	H16	46.8°	70.0°
C20	N15	C16	H17	85.0°	178.2°
C20	N15	C16	H18	156.2°	58.3°
N15	C20	C19	H19	170.8°	60.7°
N15	C20	C19	H20	70.8°	179.1°
C17	C16	N15	C14	90.5°	174.2°
C17	C16	N15	H17	120.6°	120.0°
C17	C16	N15	H18	120.6°	120.0°
C16	C17	H1	H2	118.7°	120.1°
C17	C16	H17	H18	118.2°	120.0°
N15	C14	C11	H15	120.1°	120.0°
N15	C14	C11	H16	120.1°	120.0°
N15	C14	C11	C12	44.8°	89.9°
N15	C14	C11	S10	135.2°	89.9°
C14	N15	C20	H3	21.7°	65.8°
C14	N15	C20	H4	96.8°	54.2°
N15	C14	H15	H16	119.7°	120.0°
C14	N15	C16	H17	149.0°	54.2°
C14	N15	C16	H18	30.1°	65.8°
C16	N15	C14	C11	65.9°	65.8°
N15	C16	C17	H1	179.1°	179.1°
N15	C16	C17	H2	59.9°	60.8°
C16	N15	C20	H3	104.2°	58.3°
C16	N15	C20	H4	137.3°	178.2°
C16	N15	C14	H15	54.2°	174.2°
C16	N15	C14	H16	174.0°	54.2°
N15	C16	H17	H18	118.2°	120.0°
C14	C11	C12	S10	180.0°	179.8°
C14	C11	C12	N13	179.8°	180.0°
C14	C11	S10	C01	179.8°	179.9°
C14	C11	C12	H14	0.2°	0.2°
C11	C14	H15	H16	119.7°	120.0°
C11	C12	N13	H14	180.0°	179.8°
C12	C11	S10	C01	0.1°	0.3°
C11	C12	N13	C01	0.1°	0.0°
C12	C11	C14	H15	164.9°	150.1°
C12	C11	C14	H16	75.3°	30.1°
S10	C11	C12	N13	0.2°	0.2°
C11	S10	C01	N13	0.1°	0.3°
C11	S10	C01	C02	179.9°	179.9°
S10	C11	C12	H14	179.9°	180.0°
S10	C11	C14	H15	15.1°	30.1°
S10	C11	C14	H16	104.7°	150.1°
C12	N13	C01	S10	0.0°	0.2°
C12	N13	C01	C02	180.0°	179.9°
S10	C01	N13	C02	180.0°	179.7°
S10	C01	C02	C09	6.7°	179.7°
S10	C01	C02	C03	173.0°	0.1°
N13	C01	C02	C09	173.3°	0.1°
N13	C01	C02	C03	7.0°	179.7°
C01	N13	C12	H14	179.9°	179.7°
C01	C02	C09	C03	179.7°	179.8°
C01	C02	C09	C06	180.0°	179.7°
C01	C02	C03	C04	180.0°	180.0°
C01	C02	C03	H7	0.0°	0.0°
C01	C02	C09	H13	0.1°	0.1°
C02	C09	C06	H13	180.0°	179.7°
C09	C02	C03	C04	0.2°	0.3°
C02	C09	C06	O07	179.9°	179.7°
C02	C09	C06	C05	0.1°	0.6°
C09	C02	C03	H7	179.7°	179.7°
C03	C02	C09	C06	0.2°	0.6°
C02	C03	C04	H7	180.0°	180.0°
C02	C03	C04	C05	0.1°	0.1°
C02	C03	C04	H8	179.9°	180.0°
C03	C02	C09	H13	179.8°	179.7°
C09	C06	O07	C05	180.0°	179.8°
C09	C06	O07	C08	156.4°	179.7°
C09	C06	C05	C04	0.0°	0.2°
C09	C06	C05	H9	180.0°	179.7°
C03	C04	C05	C06	0.0°	0.1°
C03	C04	C05	H8	180.0°	179.9°
C03	C04	C05	H9	180.0°	180.0°
O07	C06	C05	C04	180.0°	180.0°
O07	C06	C05	H9	0.0°	0.0°
C06	O07	C08	H10	180.0°	180.0°
C06	O07	C08	H11	60.0°	60.0°
C06	O07	C08	H12	60.0°	60.0°
O07	C06	C09	H13	0.1°	0.0°
C05	C06	O07	C08	23.5°	0.0°
C06	C05	C04	H9	180.0°	180.0°
C06	C05	C04	H8	180.0°	180.0°
C05	C06	C09	H13	179.9°	179.7°
O07	C08	H10	H11	120.0°	120.0°
O07	C08	H10	H12	120.0°	120.0°
O07	C08	H11	H12	120.0°	119.9°
C05	C04	C03	H7	179.9°	179.9°
H1	C17	C16	H17	60.4°	60.8°
H1	C17	C16	H18	58.5°	59.1°
H2	C17	C16	H17	179.5°	59.2°
H2	C17	C16	H18	60.7°	179.2°
H3	C20	C19	H19	50.0°	179.2°
H3	C20	C19	H20	168.4°	59.1°
H4	C20	C19	H19	68.4°	59.2°
H4	C20	C19	H20	50.0°	60.9°
H5	C21	O22	H22	60.3°	60.0°
H6	C21	O22	H22	60.2°	60.0°
H7	C03	C04	H8	0.2°	0.0°
H8	C04	C05	H9	0.0°	0.0°
H10	C08	H11	H12	120.0°	120.0°

Release date:	2021-09-01
Definition date:	2021-02-15
Last modified:	2021-08-27
Release status:	REL
Processing site:	RCSB
Derived from:	7LPP