LJ7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	sing	1.53Å	1.50Å
C1	C2	sing	1.53Å	1.47Å
C2	N1	sing	1.47Å	1.48Å
N1	N2	sing	1.28Å	1.36Å	Aromatic
N1	C4	sing	1.35Å	1.35Å	Aromatic
N2	C6	doub	1.32Å	1.34Å	Aromatic
C4	C5	doub	1.35Å	1.36Å	Aromatic
C6	C5	sing	1.42Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.49Å
C7	N3	sing	1.35Å	1.35Å
C7	O1	doub	1.22Å	1.24Å
N3	C8	sing	1.46Å	1.46Å
C8	C9	sing	1.51Å	1.51Å
C9	C14	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.36Å	Aromatic
C12	F1	sing	1.35Å	1.36Å
N3	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	113.3°	109.5°
C3	C2	N1	111.7°	109.4°
C3	C2	H13	107.3°	109.5°
C2	C3	H14	109.5°	109.4°
C2	C3	H15	109.5°	109.5°
C2	C3	H16	109.5°	109.4°
C1	C2	N1	108.9°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.5°
C1	C2	H13	107.7°	109.5°
C2	N1	N2	121.7°	124.9°
C2	N1	C4	127.4°	124.9°
N1	C2	H13	107.7°	109.4°
N2	N1	C4	110.9°	110.2°
N1	N2	C6	106.1°	110.1°
N1	C4	C5	106.9°	107.2°
N1	C4	H2	126.5°	126.4°
N2	C6	C5	109.2°	106.9°
N2	C6	C7	123.3°	126.6°
C4	C5	C6	106.9°	105.5°
C5	C4	H2	126.5°	126.3°
C4	C5	H3	126.6°	127.3°
C5	C6	C7	127.5°	126.5°
C6	C5	H3	126.6°	127.2°
C6	C7	N3	118.2°	120.0°
C6	C7	O1	119.1°	120.0°
N3	C7	O1	122.7°	120.0°
C7	N3	C8	121.8°	120.0°
C7	N3	H1	119.1°	120.0°
N3	C8	C9	112.6°	109.4°
C8	N3	H1	119.1°	120.1°
N3	C8	H4	108.7°	109.5°
N3	C8	H5	108.7°	109.5°
C8	C9	C14	121.1°	120.0°
C8	C9	C10	120.7°	119.9°
C9	C8	H4	108.7°	109.4°
C9	C8	H5	108.7°	109.5°
C14	C9	C10	118.2°	120.1°
C9	C14	C13	121.2°	120.0°
C9	C14	H12	119.4°	120.0°
C9	C10	C11	121.4°	120.0°
C9	C10	H6	119.3°	120.1°
C14	C13	C12	118.3°	120.0°
C14	C13	H7	120.9°	120.0°
C13	C14	H12	119.4°	120.0°
C10	C11	C12	118.2°	119.9°
C11	C10	H6	119.3°	119.9°
C10	C11	H11	120.9°	120.0°
C13	C12	C11	122.7°	120.0°
C13	C12	F1	118.8°	120.1°
C12	C13	H7	120.8°	120.0°
C11	C12	F1	118.5°	120.0°
C12	C11	H11	120.9°	120.1°
H4	C8	H5	109.5°	109.5°
H8	C1	H9	109.5°	109.5°
H8	C1	H10	109.5°	109.4°
H9	C1	H10	109.4°	109.5°
H14	C3	H15	109.5°	109.5°
H14	C3	H16	109.5°	109.5°
H15	C3	H16	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C1	N1	124.9°	120.0°
C3	C2	C1	H13	118.6°	120.0°
C3	C2	N1	H13	117.6°	120.0°
C3	C2	N1	N2	131.9°	145.0°
C3	C2	N1	C4	49.5°	34.8°
C3	C2	C1	H8	180.0°	60.0°
C3	C2	C1	H9	60.0°	180.0°
C3	C2	C1	H10	60.0°	60.0°
C2	C3	H14	H15	120.0°	120.0°
C2	C3	H14	H16	120.0°	119.9°
C2	C3	H15	H16	120.0°	119.9°
C1	C2	N1	H13	116.6°	120.0°
C1	C2	N1	N2	6.0°	95.0°
C1	C2	N1	C4	175.3°	85.3°
C2	C1	H8	H9	120.0°	120.1°
C2	C1	H8	H10	120.0°	120.0°
C2	C1	H9	H10	120.0°	120.0°
C1	C2	C3	H14	180.0°	60.0°
C1	C2	C3	H15	60.0°	180.0°
C1	C2	C3	H16	60.0°	60.0°
C2	N1	N2	C4	178.8°	179.8°
C2	N1	N2	C6	179.8°	179.8°
C2	N1	C4	C5	179.8°	179.8°
C2	N1	C4	H2	0.2°	0.2°
N1	C2	C1	H8	55.1°	180.0°
N1	C2	C1	H9	175.1°	60.0°
N1	C2	C1	H10	65.0°	60.0°
N1	C2	C3	H14	56.6°	60.1°
N1	C2	C3	H15	63.5°	60.0°
N1	C2	C3	H16	176.6°	180.0°
N2	N1	C4	C5	1.4°	0.0°
N1	N2	C6	C5	0.1°	0.0°
N1	N2	C6	C7	177.9°	180.0°
N2	N1	C4	H2	178.6°	180.0°
N2	N1	C2	H13	110.5°	25.0°
C4	N1	N2	C6	1.0°	0.0°
N1	C4	C5	H2	180.0°	180.0°
N1	C4	C5	C6	1.3°	0.0°
N1	C4	C5	H3	178.7°	180.0°
C4	N1	C2	H13	68.1°	154.7°
N2	C6	C5	C4	0.7°	0.0°
N2	C6	C5	C7	178.0°	179.9°
N2	C6	C7	N3	26.1°	0.1°
N2	C6	C7	O1	154.5°	180.0°
N2	C6	C5	H3	179.3°	180.0°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	C7	178.7°	180.0°
C5	C6	C7	N3	156.2°	180.0°
C5	C6	C7	O1	23.2°	0.1°
C6	C5	C4	H2	178.7°	180.0°
C6	C7	N3	O1	179.4°	179.9°
C6	C7	N3	C8	166.0°	180.0°
C6	C7	N3	H1	14.0°	0.1°
C7	C6	C5	H3	1.3°	0.1°
C7	N3	C8	H1	180.0°	179.9°
C7	N3	C8	C9	57.3°	180.0°
C7	N3	C8	H4	177.8°	60.1°
C7	N3	C8	H5	63.1°	59.9°
O1	C7	N3	C8	13.4°	0.1°
O1	C7	N3	H1	166.6°	180.0°
N3	C8	C9	H4	120.5°	119.9°
N3	C8	C9	H5	120.5°	120.0°
N3	C8	C9	C14	94.0°	90.0°
N3	C8	C9	C10	85.4°	90.0°
N3	C8	H4	H5	118.6°	120.0°
C8	C9	C14	C10	179.4°	180.0°
C8	C9	C14	C13	179.0°	179.5°
C8	C9	C10	C11	178.9°	180.0°
C9	C8	N3	H1	122.6°	0.1°
C9	C8	H4	H5	118.6°	120.0°
C8	C9	C10	H6	1.1°	0.3°
C8	C9	C14	H12	1.1°	0.3°
C9	C14	C13	H12	180.0°	179.1°
C14	C9	C10	C11	0.5°	0.0°
C9	C14	C13	C12	0.5°	0.8°
C14	C9	C8	H4	145.5°	30.0°
C14	C9	C8	H5	26.4°	150.0°
C14	C9	C10	H6	179.5°	179.7°
C9	C14	C13	H7	179.5°	179.7°
C10	C9	C14	C13	0.4°	0.6°
C9	C10	C11	H6	180.0°	179.7°
C9	C10	C11	C12	0.6°	0.3°
C10	C9	C8	H4	35.1°	150.0°
C10	C9	C8	H5	154.2°	30.0°
C9	C10	C11	H11	179.3°	179.7°
C10	C9	C14	H12	179.6°	179.7°
C14	C13	C12	H7	180.0°	179.5°
C14	C13	C12	C11	0.7°	0.5°
C14	C13	C12	F1	179.7°	179.4°
C10	C11	C12	C13	0.8°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	F1	179.6°	179.9°
C13	C12	C11	F1	179.6°	179.9°
C13	C12	C11	H11	179.2°	180.0°
C12	C13	C14	H12	179.4°	179.9°
C12	C11	C10	H6	179.3°	180.0°
C11	C12	C13	H7	179.3°	180.0°
F1	C12	C13	H7	0.3°	0.1°
F1	C12	C11	H11	0.4°	0.1°
H1	N3	C8	H4	2.2°	120.0°
H1	N3	C8	H5	116.9°	119.9°
H2	C4	C5	H3	1.3°	0.0°
H6	C10	C11	H11	0.7°	0.0°
H7	C13	C14	H12	0.5°	0.5°
H8	C1	H9	H10	120.0°	119.9°
H8	C1	C2	H13	61.5°	60.1°
H9	C1	C2	H13	58.6°	60.0°
H10	C1	C2	H13	178.5°	180.0°
H13	C2	C3	H14	61.2°	180.0°
H13	C2	C3	H15	178.8°	60.0°
H13	C2	C3	H16	58.8°	60.0°
H14	C3	H15	H16	120.0°	120.1°

Release date:	2019-05-08
Definition date:	2019-02-22
Last modified:	2019-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	5QP1