Q25

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C12	C13	doub	1.38Å	1.36Å	Aromatic
C12	C11	sing	1.40Å	1.41Å	Aromatic
C13	C14	sing	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.53Å	1.50Å
C3	C4	sing	1.53Å	1.51Å
N3	C11	sing	1.36Å	1.39Å
N3	C10	doub	1.30Å	1.28Å
C5	C4	sing	1.53Å	1.52Å
C5	C6	sing	1.53Å	1.52Å
C11	C16	doub	1.41Å	1.41Å	Aromatic
C14	CL1	sing	1.74Å	1.74Å
C14	C15	doub	1.38Å	1.36Å	Aromatic
C10	N2	sing	1.36Å	1.37Å
C6	C7	sing	1.51Å	1.50Å
C16	C15	sing	1.39Å	1.40Å	Aromatic
C16	C17	sing	1.47Å	1.45Å
C7	N1	doub	1.29Å	1.31Å	Aromatic
C7	S1	sing	1.71Å	1.73Å	Aromatic
N1	C8	sing	1.32Å	1.32Å	Aromatic
N2	C17	sing	1.35Å	1.39Å
N2	C9	sing	1.47Å	1.47Å
C17	O1	doub	1.22Å	1.22Å
S1	C18	sing	1.76Å	1.72Å	Aromatic
C8	C9	sing	1.51Å	1.48Å
C8	C18	doub	1.34Å	1.35Å	Aromatic
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C10	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C13	H18	sing	1.08Å	1.08Å
C15	H19	sing	1.08Å	1.08Å
C18	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	112.1°	109.4°
C1	C2	H4	108.8°	109.5°
C1	C2	H5	108.8°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.4°	109.4°
C13	C12	C11	120.7°	119.8°
C12	C13	C14	119.2°	120.8°
C13	C12	H17	119.6°	120.1°
C12	C13	H18	120.4°	119.6°
C12	C11	N3	119.1°	121.7°
C12	C11	C16	119.1°	119.3°
C11	C12	H17	119.6°	120.1°
C13	C14	CL1	119.5°	119.7°
C13	C14	C15	121.9°	120.5°
C14	C13	H18	120.4°	119.6°
C2	C3	C4	113.8°	109.5°
C3	C2	H4	108.8°	109.4°
C3	C2	H5	108.8°	109.5°
C2	C3	H6	108.4°	109.5°
C2	C3	H7	108.4°	109.4°
C3	C4	C5	113.3°	109.5°
C4	C3	H6	108.4°	109.5°
C4	C3	H7	108.4°	109.5°
C3	C4	H8	108.5°	109.4°
C3	C4	H9	108.5°	109.4°
C11	N3	C10	117.2°	121.6°
N3	C11	C16	121.8°	119.0°
N3	C10	N2	125.4°	123.4°
N3	C10	H16	117.3°	118.3°
C4	C5	C6	113.8°	109.5°
C5	C4	H8	108.5°	109.4°
C5	C4	H9	108.5°	109.5°
C4	C5	H10	108.4°	109.4°
C4	C5	H11	108.4°	109.5°
C5	C6	C7	112.8°	109.5°
C6	C5	H10	108.4°	109.5°
C6	C5	H11	108.4°	109.5°
C5	C6	H12	108.6°	109.4°
C5	C6	H13	108.6°	109.4°
C11	C16	C15	119.4°	120.1°
C11	C16	C17	119.0°	118.0°
CL1	C14	C15	118.6°	119.7°
C14	C15	C16	119.6°	119.5°
C14	C15	H19	120.2°	120.2°
C10	N2	C17	121.8°	120.6°
C10	N2	C9	119.9°	119.7°
N2	C10	H16	117.3°	118.3°
C6	C7	N1	122.4°	124.9°
C6	C7	S1	123.7°	124.9°
C7	C6	H12	108.6°	109.5°
C7	C6	H13	108.7°	109.5°
C15	C16	C17	121.6°	121.9°
C16	C15	H19	120.2°	120.3°
C16	C17	N2	114.9°	117.4°
C16	C17	O1	125.1°	121.3°
N1	C7	S1	113.9°	110.2°
C7	N1	C8	111.5°	117.1°
C7	S1	C18	86.7°	90.3°
N1	C8	C9	118.8°	122.7°
N1	C8	C18	114.8°	114.5°
C17	N2	C9	118.4°	119.7°
N2	C17	O1	120.1°	121.3°
N2	C9	C8	110.7°	109.5°
N2	C9	H15	109.2°	109.5°
N2	C9	H14	109.1°	109.5°
S1	C18	C8	111.3°	107.9°
S1	C18	H20	124.4°	126.0°
C9	C8	C18	126.4°	122.8°
C8	C9	H15	109.1°	109.5°
C8	C9	H14	109.2°	109.4°
C8	C18	H20	124.4°	126.0°
H4	C2	H5	109.5°	109.5°
H6	C3	H7	109.5°	109.4°
H8	C4	H9	109.5°	109.5°
H10	C5	H11	109.5°	109.5°
H15	C9	H14	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H2	C1	H1	109.4°	109.4°
H3	C1	H1	109.5°	109.5°
H12	C6	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H4	120.4°	120.0°
C1	C2	C3	H5	120.4°	120.0°
C1	C2	C3	C4	157.8°	180.0°
C1	C2	H4	H5	118.8°	120.1°
C1	C2	C3	H6	81.5°	60.0°
C1	C2	C3	H7	37.2°	60.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H2	H1	120.0°	119.9°
C2	C1	H3	H1	120.0°	120.0°
C13	C12	C11	H17	180.0°	180.0°
C12	C13	C14	H18	180.0°	180.0°
C13	C12	C11	N3	179.7°	179.2°
C13	C12	C11	C16	0.3°	0.0°
C12	C13	C14	CL1	177.8°	180.0°
C12	C13	C14	C15	0.3°	0.0°
C11	C12	C13	C14	0.4°	0.0°
C12	C11	N3	C16	179.4°	179.2°
C12	C11	N3	C10	179.9°	179.8°
C12	C11	C16	C15	0.0°	0.0°
C12	C11	C16	C17	179.2°	180.0°
C11	C12	C13	H18	179.6°	180.0°
C13	C14	CL1	C15	178.2°	180.0°
C13	C14	C15	C16	0.1°	0.0°
C14	C13	C12	H17	179.6°	180.0°
C13	C14	C15	H19	179.9°	180.0°
C2	C3	C4	H6	120.7°	120.1°
C2	C3	C4	H7	120.7°	120.0°
C2	C3	C4	C5	106.8°	180.0°
C3	C2	H4	H5	118.8°	120.0°
C2	C3	H6	H7	118.0°	120.0°
C2	C3	C4	H8	132.7°	60.0°
C2	C3	C4	H9	13.8°	60.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	H3	60.0°	60.0°
C3	C2	C1	H1	60.0°	60.0°
C3	C4	C5	H8	120.6°	119.9°
C3	C4	C5	H9	120.6°	120.0°
C3	C4	C5	C6	160.9°	NaN°
C4	C3	C2	H4	37.4°	60.0°
C4	C3	C2	H5	81.8°	60.0°
C4	C3	H6	H7	118.0°	120.0°
C3	C4	H8	H9	118.2°	120.0°
C3	C4	C5	H10	40.3°	60.0°
C3	C4	C5	H11	78.4°	60.0°
C11	N3	C10	N2	1.4°	0.0°
N3	C11	C16	C15	179.5°	179.2°
N3	C11	C16	C17	0.3°	0.8°
C11	N3	C10	H16	178.6°	179.7°
N3	C11	C12	H17	0.3°	0.8°
C10	N3	C11	C16	0.7°	0.6°
N3	C10	N2	H16	180.0°	179.7°
N3	C10	N2	C17	1.1°	0.3°
N3	C10	N2	C9	179.9°	179.7°
C4	C5	C6	H10	120.7°	120.0°
C4	C5	C6	H11	120.7°	120.0°
C4	C5	C6	C7	84.9°	180.0°
C5	C4	C3	H6	13.9°	60.0°
C5	C4	C3	H7	132.6°	60.0°
C5	C4	H8	H9	118.3°	120.0°
C4	C5	H10	H11	118.0°	120.0°
C4	C5	C6	H12	35.6°	60.0°
C4	C5	C6	H13	154.6°	60.0°
C5	C6	C7	H12	120.5°	120.0°
C5	C6	C7	H13	120.5°	120.0°
C5	C6	C7	N1	122.0°	90.0°
C5	C6	C7	S1	58.5°	90.0°
C6	C5	C4	H8	78.5°	60.1°
C6	C5	C4	H9	40.4°	60.0°
C6	C5	H10	H11	118.0°	120.0°
C5	C6	H12	H13	118.5°	119.9°
C11	C16	C15	C14	0.0°	0.0°
C11	C16	C15	C17	179.2°	180.0°
C11	C16	C17	N2	0.6°	0.5°
C11	C16	C17	O1	179.8°	179.9°
C16	C11	C12	H17	179.8°	180.0°
C11	C16	C15	H19	180.0°	180.0°
CL1	C14	C15	C16	178.1°	180.0°
CL1	C14	C13	H18	2.1°	0.0°
CL1	C14	C15	H19	1.9°	0.0°
C14	C15	C16	H19	180.0°	180.0°
C14	C15	C16	C17	179.2°	180.0°
C15	C14	C13	H18	179.7°	180.0°
C10	N2	C17	C16	0.0°	0.0°
C10	N2	C17	C9	179.0°	180.0°
C10	N2	C17	O1	179.7°	179.5°
C10	N2	C9	C8	90.5°	90.0°
C10	N2	C9	H15	29.7°	30.0°
C10	N2	C9	H14	149.3°	150.0°
C6	C7	N1	S1	179.5°	180.0°
C6	C7	N1	C8	166.3°	180.0°
C6	C7	S1	C18	166.3°	180.0°
C7	C6	C5	H10	154.5°	60.1°
C7	C6	C5	H11	35.8°	60.0°
C7	C6	H12	H13	118.5°	120.1°
C15	C16	C17	N2	179.8°	179.5°
C15	C16	C17	O1	0.6°	0.1°
C16	C17	N2	O1	179.7°	179.6°
C16	C17	N2	C9	179.0°	180.0°
C17	C16	C15	H19	0.8°	0.0°
N1	C7	S1	C18	13.2°	0.0°
C7	N1	C8	C9	173.3°	180.0°
C7	N1	C8	C18	5.4°	0.1°
N1	C7	C6	H12	117.5°	29.9°
N1	C7	C6	H13	1.6°	150.0°
S1	C7	N1	C8	13.2°	0.0°
C7	S1	C18	C8	9.6°	0.0°
S1	C7	C6	H12	62.0°	150.0°
S1	C7	C6	H13	179.0°	30.0°
C7	S1	C18	H20	170.4°	180.0°
N1	C8	C9	N2	81.0°	85.0°
N1	C8	C18	S1	4.7°	0.1°
N1	C8	C9	C18	178.5°	180.0°
N1	C8	C9	H15	39.2°	35.0°
N1	C8	C9	H14	158.9°	155.0°
N1	C8	C18	H20	175.3°	180.0°
C17	N2	C9	C8	90.5°	90.0°
C17	N2	C9	H15	149.3°	150.0°
C17	N2	C9	H14	29.7°	29.9°
C17	N2	C10	H16	178.9°	180.0°
C9	N2	C17	O1	0.7°	0.4°
N2	C9	C8	H15	120.2°	120.0°
N2	C9	C8	H14	120.2°	120.0°
N2	C9	C8	C18	100.5°	95.0°
N2	C9	H15	H14	119.4°	120.0°
C9	N2	C10	H16	0.1°	0.0°
S1	C18	C8	C9	176.7°	180.0°
S1	C18	C8	H20	180.0°	179.9°
C8	C9	H15	H14	119.4°	120.0°
C9	C8	C18	H20	3.3°	0.0°
C18	C8	C9	H15	139.3°	145.0°
C18	C8	C9	H14	19.6°	25.0°
H4	C2	C3	H6	158.1°	60.0°
H4	C2	C3	H7	83.2°	180.0°
H4	C2	C1	H2	59.7°	60.0°
H4	C2	C1	H3	60.4°	179.9°
H4	C2	C1	H1	179.6°	59.9°
H5	C2	C3	H6	38.8°	180.0°
H5	C2	C3	H7	157.5°	60.0°
H5	C2	C1	H2	59.6°	60.1°
H5	C2	C1	H3	179.6°	60.0°
H5	C2	C1	H1	60.4°	180.0°
H6	C3	C4	H8	106.7°	179.9°
H6	C3	C4	H9	134.5°	60.1°
H7	C3	C4	H8	12.0°	60.0°
H7	C3	C4	H9	106.8°	180.0°
H8	C4	C5	H10	160.9°	180.0°
H8	C4	C5	H11	42.1°	60.0°
H9	C4	C5	H10	80.3°	60.0°
H9	C4	C5	H11	161.0°	180.0°
H10	C5	C6	H12	85.1°	179.9°
H10	C5	C6	H13	34.0°	60.0°
H11	C5	C6	H12	156.3°	60.0°
H11	C5	C6	H13	84.7°	180.0°
H17	C12	C13	H18	0.4°	0.0°
H2	C1	H3	H1	120.0°	120.0°

Release date:	2020-09-16
Definition date:	2020-05-06
Last modified:	2020-09-11
Release status:	REL
Processing site:	PDBE
Derived from:	6YZ3