GTJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.53Å	1.51Å
O1	C11	doub	1.21Å	1.23Å
C12	C11	sing	1.51Å	1.51Å
C11	N3	sing	1.35Å	1.36Å
N3	C10	sing	1.38Å	1.38Å
N2	C10	doub	1.31Å	1.33Å	Aromatic
N2	C9	sing	1.36Å	1.39Å	Aromatic
C10	N1	sing	1.36Å	1.39Å	Aromatic
C8	C9	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C9	C4	sing	1.41Å	1.40Å	Aromatic
N1	C4	sing	1.38Å	1.39Å	Aromatic
N1	C3	sing	1.47Å	1.47Å
C7	C6	doub	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.53Å	1.51Å
C6	C5	sing	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.53Å	1.52Å
N3	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	113.5°	109.5°
C12	C13	H6	109.5°	109.5°
C12	C13	H7	109.5°	109.5°
C12	C13	H8	109.5°	109.5°
C13	C12	H16	108.4°	109.5°
C13	C12	H17	108.4°	109.5°
O1	C11	C12	122.3°	120.0°
O1	C11	N3	122.9°	120.0°
C12	C11	N3	114.8°	120.0°
C11	C12	H16	108.5°	109.5°
C11	C12	H17	108.4°	109.5°
C11	N3	C10	123.8°	120.0°
C11	N3	H1	118.1°	120.0°
N3	C10	N2	123.0°	125.0°
N3	C10	N1	124.8°	125.1°
C10	N3	H1	118.1°	120.0°
C10	N2	C9	106.0°	109.6°
N2	C10	N1	112.3°	109.9°
N2	C9	C8	129.9°	133.5°
N2	C9	C4	109.3°	107.1°
C10	N1	C4	105.9°	107.3°
C10	N1	C3	127.1°	126.4°
C9	C8	C7	117.7°	119.8°
C8	C9	C4	120.8°	119.4°
C9	C8	H5	121.1°	120.1°
C8	C7	C6	121.3°	120.5°
C8	C7	H4	119.4°	119.8°
C7	C8	H5	121.2°	120.1°
C9	C4	N1	106.5°	106.1°
C9	C4	C5	121.7°	120.0°
C4	N1	C3	126.9°	126.4°
N1	C4	C5	131.8°	133.9°
N1	C3	C2	114.8°	109.5°
N1	C3	H14	108.1°	109.5°
N1	C3	H15	108.1°	109.5°
C7	C6	C5	121.6°	120.4°
C7	C6	H3	119.2°	119.8°
C6	C7	H4	119.4°	119.7°
C4	C5	C6	117.0°	119.8°
C4	C5	H2	121.5°	120.1°
C3	C2	C1	111.3°	109.5°
C3	C2	H12	109.0°	109.5°
C3	C2	H13	109.0°	109.4°
C2	C3	H14	108.1°	109.4°
C2	C3	H15	108.1°	109.5°
C6	C5	H2	121.5°	120.1°
C5	C6	H3	119.2°	119.7°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.5°
C2	C1	H11	109.5°	109.5°
C1	C2	H12	109.0°	109.5°
C1	C2	H13	109.0°	109.5°
H6	C13	H7	109.4°	109.4°
H6	C13	H8	109.5°	109.5°
H7	C13	H8	109.5°	109.5°
H9	C1	H10	109.5°	109.4°
H9	C1	H11	109.5°	109.5°
H10	C1	H11	109.4°	109.5°
H12	C2	H13	109.5°	109.5°
H14	C3	H15	109.5°	109.5°
H16	C12	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	O1	113.1°	0.0°
C13	C12	C11	H16	120.6°	120.0°
C13	C12	C11	H17	120.6°	120.0°
C13	C12	C11	N3	67.1°	180.0°
C12	C13	H6	H7	120.0°	120.0°
C12	C13	H6	H8	120.0°	120.0°
C12	C13	H7	H8	120.0°	120.1°
C13	C12	H16	H17	118.1°	120.0°
O1	C11	C12	N3	179.9°	180.0°
O1	C11	N3	C10	4.9°	0.0°
O1	C11	N3	H1	175.1°	180.0°
O1	C11	C12	H16	7.5°	120.0°
O1	C11	C12	H17	126.3°	120.0°
C12	C11	N3	C10	175.0°	180.0°
C12	C11	N3	H1	5.0°	0.0°
C11	C12	C13	H6	180.0°	60.0°
C11	C12	C13	H7	60.0°	59.9°
C11	C12	C13	H8	60.0°	180.0°
C11	C12	H16	H17	118.2°	120.0°
C11	N3	C10	H1	180.0°	180.0°
C11	N3	C10	N2	2.1°	0.1°
C11	N3	C10	N1	176.6°	180.0°
N3	C11	C12	H16	172.4°	60.0°
N3	C11	C12	H17	53.5°	60.0°
N3	C10	N2	N1	178.8°	179.9°
N3	C10	N2	C9	178.1°	179.7°
N3	C10	N1	C4	179.1°	179.9°
N3	C10	N1	C3	4.9°	0.3°
C10	N2	C9	C8	179.8°	180.0°
C10	N2	C9	C4	1.4°	0.4°
N2	C10	N1	C4	0.3°	0.0°
N2	C10	N1	C3	176.3°	179.8°
N2	C10	N3	H1	177.9°	179.9°
C9	N2	C10	N1	0.7°	0.2°
N2	C9	C8	C4	178.3°	179.6°
N2	C9	C8	C7	178.8°	179.5°
N2	C9	C4	N1	1.6°	0.3°
N2	C9	C4	C5	179.6°	179.6°
N2	C9	C8	H5	1.2°	0.5°
C10	N1	C4	C9	1.1°	0.2°
C10	N1	C4	C3	176.0°	179.8°
C10	N1	C4	C5	179.8°	179.8°
C10	N1	C3	C2	103.5°	90.3°
N1	C10	N3	H1	3.4°	0.0°
C10	N1	C3	H14	17.3°	29.7°
C10	N1	C3	H15	135.7°	149.7°
C9	C8	C7	H5	180.0°	180.0°
C8	C9	C4	N1	179.8°	180.0°
C9	C8	C7	C6	0.4°	0.0°
C8	C9	C4	C5	1.0°	0.1°
C9	C8	C7	H4	179.6°	180.0°
C7	C8	C9	C4	0.5°	0.1°
C8	C7	C6	H4	180.0°	180.0°
C8	C7	C6	C5	0.9°	0.0°
C8	C7	C6	H3	179.0°	180.0°
C9	C4	N1	C5	178.7°	180.0°
C9	C4	N1	C3	177.1°	180.0°
C9	C4	C5	C6	0.5°	0.0°
C9	C4	C5	H2	179.5°	180.0°
C4	C9	C8	H5	179.5°	180.0°
C4	N1	C3	C2	81.3°	90.0°
N1	C4	C5	C6	179.0°	180.0°
N1	C4	C5	H2	1.0°	0.1°
C4	N1	C3	H14	157.9°	150.1°
C4	N1	C3	H15	39.5°	30.1°
C3	N1	C4	C5	4.2°	0.0°
N1	C3	C2	H14	120.8°	119.9°
N1	C3	C2	H15	120.8°	120.1°
N1	C3	C2	C1	178.9°	180.0°
N1	C3	C2	H12	58.6°	60.0°
N1	C3	C2	H13	60.8°	60.0°
N1	C3	H14	H15	117.6°	120.0°
C7	C6	C5	C4	0.4°	0.0°
C7	C6	C5	H3	180.0°	180.0°
C7	C6	C5	H2	179.6°	180.0°
C6	C7	C8	H5	179.6°	180.0°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	H3	179.5°	180.0°
C3	C2	C1	H12	120.3°	120.0°
C3	C2	C1	H13	120.3°	119.9°
C3	C2	C1	H9	180.0°	60.0°
C3	C2	C1	H10	60.0°	60.0°
C3	C2	C1	H11	60.0°	180.0°
C3	C2	H12	H13	119.2°	120.0°
C2	C3	H14	H15	117.6°	120.0°
C5	C6	C7	H4	179.1°	180.0°
C2	C1	H9	H10	120.0°	120.0°
C2	C1	H9	H11	120.0°	120.0°
C2	C1	H10	H11	120.0°	120.0°
C1	C2	H12	H13	119.1°	120.0°
C1	C2	C3	H14	60.3°	60.1°
C1	C2	C3	H15	58.1°	59.9°
H2	C5	C6	H3	0.5°	0.1°
H3	C6	C7	H4	1.0°	0.0°
H4	C7	C8	H5	0.4°	0.0°
H6	C13	H7	H8	120.0°	120.0°
H6	C13	C12	H16	59.4°	60.1°
H6	C13	C12	H17	59.4°	180.0°
H7	C13	C12	H16	60.6°	180.0°
H7	C13	C12	H17	179.4°	60.1°
H8	C13	C12	H16	179.4°	59.9°
H8	C13	C12	H17	60.6°	60.0°
H9	C1	H10	H11	120.0°	120.0°
H9	C1	C2	H12	59.7°	60.0°
H9	C1	C2	H13	59.7°	180.0°
H10	C1	C2	H12	179.7°	180.0°
H10	C1	C2	H13	60.3°	60.0°
H11	C1	C2	H12	60.3°	60.0°
H11	C1	C2	H13	179.7°	60.1°
H12	C2	C3	H14	179.4°	60.0°
H12	C2	C3	H15	62.2°	180.0°
H13	C2	C3	H14	60.0°	180.0°
H13	C2	C3	H15	178.4°	60.0°

Release date:	2019-04-10
Definition date:	2018-06-01
Last modified:	2019-04-05
Release status:	REL
Processing site:	RCSB
Derived from:	5QI0