F99

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C2	sing	1.74Å	1.73Å
C3	C2	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C1	C6	doub	1.40Å	1.40Å	Aromatic
C5	C6	sing	1.41Å	1.40Å	Aromatic
C5	N1	sing	1.38Å	1.38Å	Aromatic
C6	N	sing	1.36Å	1.38Å	Aromatic
N2	C12	sing	1.47Å	1.47Å
N2	C11	sing	1.47Å	1.46Å
C12	C13	sing	1.53Å	1.48Å
O	C9	doub	1.21Å	1.21Å
C9	C10	sing	1.51Å	1.51Å
C9	C8	sing	1.51Å	1.52Å
N1	C8	sing	1.46Å	1.46Å
N1	C7	sing	1.36Å	1.36Å	Aromatic
C10	C11	sing	1.53Å	1.53Å
N	C7	doub	1.30Å	1.31Å	Aromatic
C11	C15	sing	1.53Å	1.52Å
C13	C14	sing	1.53Å	1.53Å
C15	C14	sing	1.53Å	1.52Å
C15	O1	sing	1.43Å	1.42Å
C4	H1	sing	1.08Å	1.08Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.08Å	1.08Å
C7	H16	sing	1.08Å	1.08Å
C8	H17	sing	1.09Å	1.10Å
C8	H18	sing	1.09Å	1.10Å
N2	H19	sing	1.01Å	1.00Å
O1	H21	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C2	C3	117.9°	119.8°
CL	C2	C1	119.2°	119.7°
C2	C3	C4	119.9°	120.5°
C3	C2	C1	122.8°	120.5°
C2	C3	H15	120.1°	119.7°
C3	C4	C5	117.8°	119.8°
C3	C4	H1	121.1°	120.1°
C4	C3	H15	120.0°	119.8°
C2	C1	C	121.8°	120.2°
C2	C1	C6	117.7°	119.7°
C4	C5	C6	123.2°	120.0°
C4	C5	N1	132.2°	134.0°
C5	C4	H1	121.1°	120.1°
C	C1	C6	120.4°	120.1°
C1	C	H2	109.5°	109.4°
C1	C	H3	109.5°	109.5°
C1	C	H4	109.5°	109.4°
C1	C6	C5	118.5°	119.5°
C1	C6	N	130.7°	133.6°
C6	C5	N1	104.5°	106.0°
C5	C6	N	110.7°	106.9°
C5	N1	C8	125.8°	126.4°
C5	N1	C7	106.8°	107.3°
C6	N	C7	104.0°	109.7°
C12	N2	C11	110.1°	111.2°
N2	C12	C13	110.4°	109.5°
N2	C12	H8	109.2°	109.4°
N2	C12	H9	109.2°	109.5°
C12	N2	H19	109.3°	111.0°
N2	C11	C10	110.0°	109.5°
N2	C11	C15	107.5°	109.6°
N2	C11	H7	109.2°	109.4°
C11	N2	H19	109.3°	111.0°
C12	C13	C14	110.0°	109.2°
C13	C12	H8	109.2°	109.4°
C13	C12	H9	109.2°	109.5°
C12	C13	H10	109.3°	109.5°
C12	C13	H11	109.3°	109.5°
O	C9	C10	122.3°	120.0°
O	C9	C8	122.3°	120.0°
C10	C9	C8	115.3°	120.0°
C9	C10	C11	116.1°	109.5°
C9	C10	H5	107.8°	109.4°
C9	C10	H6	107.8°	109.5°
C9	C8	N1	113.7°	109.5°
C9	C8	H17	108.4°	109.4°
C9	C8	H18	108.4°	109.5°
C8	N1	C7	127.4°	126.3°
N1	C8	H17	108.4°	109.5°
N1	C8	H18	108.4°	109.5°
N1	C7	N	114.0°	110.1°
N1	C7	H16	123.0°	125.0°
C10	C11	C15	113.4°	109.5°
C11	C10	H5	107.8°	109.5°
C11	C10	H6	107.8°	109.5°
C10	C11	H7	108.3°	109.5°
N	C7	H16	123.0°	124.9°
C11	C15	C14	109.1°	109.3°
C11	C15	O1	108.8°	109.5°
C15	C11	H7	108.4°	109.5°
C11	C15	H14	109.6°	109.5°
C13	C14	C15	111.4°	109.2°
C14	C13	H10	109.3°	109.5°
C14	C13	H11	109.4°	109.5°
C13	C14	H12	109.0°	109.5°
C13	C14	H13	109.0°	109.5°
C14	C15	O1	108.5°	109.5°
C15	C14	H12	109.0°	109.5°
C15	C14	H13	109.0°	109.6°
C14	C15	H14	109.7°	109.5°
O1	C15	H14	111.1°	109.6°
C15	O1	H21	109.5°	114.0°
H2	C	H3	109.4°	109.5°
H2	C	H4	109.5°	109.5°
H3	C	H4	109.5°	109.5°
H5	C10	H6	109.5°	109.5°
H8	C12	H9	109.5°	109.5°
H10	C13	H11	109.5°	109.6°
H12	C14	H13	109.5°	109.5°
H17	C8	H18	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C2	C3	C1	177.8°	180.0°
CL	C2	C3	C4	176.9°	179.4°
CL	C2	C1	C	7.4°	0.0°
CL	C2	C1	C6	175.4°	179.7°
CL	C2	C3	H15	3.1°	0.0°
C2	C3	C4	H15	180.0°	179.4°
C2	C3	C4	C5	0.5°	0.5°
C3	C2	C1	C	174.9°	180.0°
C3	C2	C1	C6	2.4°	0.2°
C2	C3	C4	H1	179.5°	179.7°
C4	C3	C2	C1	0.9°	0.6°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.4°	0.2°
C3	C4	C5	N1	177.4°	179.7°
C2	C1	C	C6	177.2°	179.8°
C2	C1	C6	C5	2.4°	0.1°
C2	C1	C6	N	175.7°	180.0°
C2	C1	C	H2	91.5°	90.0°
C2	C1	C	H3	148.6°	150.0°
C2	C1	C	H4	28.6°	30.0°
C1	C2	C3	H15	179.0°	180.0°
C4	C5	C6	C1	1.1°	0.1°
C4	C5	C6	N1	178.3°	179.9°
C4	C5	C6	N	177.4°	180.0°
C4	C5	N1	C8	1.5°	0.1°
C4	C5	N1	C7	177.2°	180.0°
C5	C4	C3	H15	179.5°	180.0°
C	C1	C6	C5	174.9°	179.7°
C	C1	C6	N	6.9°	0.3°
C1	C	H2	H3	120.0°	120.0°
C1	C	H2	H4	120.0°	119.9°
C1	C	H3	H4	120.0°	120.0°
C1	C6	C5	N	178.5°	179.9°
C1	C6	C5	N1	179.4°	180.0°
C1	C6	N	C7	178.8°	179.9°
C6	C1	C	H2	91.3°	89.7°
C6	C1	C	H3	28.6°	30.3°
C6	C1	C	H4	148.6°	150.3°
C6	C5	N1	C8	179.6°	180.0°
C6	C5	N1	C7	0.9°	0.0°
C5	C6	N	C7	0.6°	0.0°
C6	C5	C4	H1	179.6°	179.9°
N1	C5	C6	N	0.9°	0.0°
C5	N1	C8	C9	79.1°	85.0°
C5	N1	C8	C7	178.5°	180.0°
C5	N1	C7	N	0.6°	0.0°
N1	C5	C4	H1	2.6°	0.0°
C5	N1	C7	H16	179.4°	180.0°
C5	N1	C8	H17	41.6°	155.0°
C5	N1	C8	H18	160.3°	35.0°
C6	N	C7	N1	0.0°	0.0°
C6	N	C7	H16	180.0°	180.0°
C12	N2	C11	H19	120.1°	124.1°
N2	C12	C13	H8	120.1°	119.9°
N2	C12	C13	H9	120.1°	120.0°
C12	N2	C11	C10	170.6°	178.2°
C12	N2	C11	C15	65.5°	61.7°
N2	C12	C13	C14	56.2°	59.2°
C12	N2	C11	H7	51.9°	58.3°
N2	C12	H8	H9	119.6°	120.0°
N2	C12	C13	H10	176.3°	179.1°
N2	C12	C13	H11	63.9°	60.7°
C11	N2	C12	C13	64.4°	61.8°
N2	C11	C10	C9	67.1°	65.0°
N2	C11	C10	C15	120.4°	120.1°
N2	C11	C10	H7	119.3°	119.9°
N2	C11	C15	H7	117.9°	120.0°
N2	C11	C15	C14	60.5°	59.2°
N2	C11	C15	O1	178.7°	179.1°
N2	C11	C10	H5	171.9°	175.1°
N2	C11	C10	H6	53.8°	55.1°
C11	N2	C12	H8	55.7°	178.3°
C11	N2	C12	H9	175.5°	58.3°
N2	C11	C15	H14	59.7°	60.8°
C12	C13	C14	H10	120.1°	119.9°
C12	C13	C14	H11	120.1°	119.9°
C12	C13	C14	C15	52.6°	57.7°
C13	C12	H8	H9	119.6°	120.0°
C12	C13	H10	H11	119.7°	120.1°
C12	C13	C14	H12	67.6°	62.2°
C12	C13	C14	H13	172.9°	177.7°
C13	C12	N2	H19	55.7°	62.3°
O	C9	C10	C8	179.0°	180.0°
O	C9	C8	N1	6.1°	0.0°
O	C9	C10	C11	26.7°	0.0°
O	C9	C10	H5	147.7°	120.0°
O	C9	C10	H6	94.2°	120.0°
O	C9	C8	H17	126.7°	120.1°
O	C9	C8	H18	114.5°	120.0°
C10	C9	C8	N1	172.9°	180.0°
C9	C10	C11	H5	121.0°	119.9°
C9	C10	C11	H6	121.0°	120.0°
C9	C10	C11	C15	53.2°	175.0°
C9	C10	H5	H6	117.0°	120.0°
C9	C10	C11	H7	173.6°	55.0°
C10	C9	C8	H17	52.3°	59.9°
C10	C9	C8	H18	66.5°	60.0°
C9	C8	N1	H17	120.6°	120.0°
C9	C8	N1	H18	120.6°	120.0°
C9	C8	N1	C7	102.4°	95.0°
C8	C9	C10	C11	154.2°	180.0°
C8	C9	C10	H5	33.3°	60.0°
C8	C9	C10	H6	84.8°	60.0°
C9	C8	H17	H18	118.1°	120.0°
C8	N1	C7	N	179.3°	180.0°
C8	N1	C7	H16	0.7°	0.0°
N1	C8	H17	H18	118.1°	120.0°
N1	C7	N	H16	180.0°	180.0°
C7	N1	C8	H17	136.9°	25.0°
C7	N1	C8	H18	18.2°	145.0°
C10	C11	C15	H7	120.3°	120.0°
C10	C11	C15	C14	177.7°	179.2°
C10	C11	C15	O1	59.6°	60.9°
C11	C10	H5	H6	117.0°	120.0°
C10	C11	C15	H14	62.1°	59.3°
C10	C11	N2	H19	69.3°	57.7°
C11	C15	C14	C13	54.9°	57.6°
C11	C15	C14	O1	118.4°	119.9°
C11	C15	C14	H14	120.1°	119.9°
C11	C15	O1	H14	120.7°	120.1°
C15	C11	C10	H5	67.7°	55.0°
C15	C11	C10	H6	174.2°	65.0°
C11	C15	C14	H12	65.3°	62.2°
C11	C15	C14	H13	175.2°	177.6°
C15	C11	N2	H19	54.6°	62.4°
C11	C15	O1	H21	180.0°	180.0°
C13	C14	C15	H12	120.3°	119.9°
C13	C14	C15	H13	120.3°	119.9°
C13	C14	C15	O1	173.3°	177.6°
C14	C13	C12	H8	64.0°	179.2°
C14	C13	C12	H9	176.3°	60.8°
C14	C13	H10	H11	119.8°	120.1°
C13	C14	H12	H13	119.2°	120.1°
C13	C14	C15	H14	65.2°	62.2°
C14	C15	O1	H14	120.7°	120.1°
C14	C15	C11	H7	57.5°	60.9°
C15	C14	C13	H10	172.7°	177.6°
C15	C14	C13	H11	67.4°	62.2°
C15	C14	H12	H13	119.1°	120.2°
C14	C15	O1	H21	61.4°	60.2°
O1	C15	C11	H7	60.7°	59.1°
O1	C15	C14	H12	53.1°	57.7°
O1	C15	C14	H13	66.4°	62.5°
H1	C4	C3	H15	0.5°	0.3°
H2	C	H3	H4	120.0°	120.1°
H5	C10	C11	H7	52.6°	64.9°
H6	C10	C11	H7	65.4°	175.0°
H7	C11	C15	H14	177.7°	179.2°
H7	C11	N2	H19	172.0°	177.6°
H8	C12	C13	H10	56.1°	60.9°
H8	C12	C13	H11	176.0°	59.3°
H8	C12	N2	H19	175.8°	57.6°
H9	C12	C13	H10	63.6°	59.1°
H9	C12	C13	H11	56.3°	179.3°
H9	C12	N2	H19	64.5°	177.7°
H10	C13	C14	H12	52.4°	57.7°
H10	C13	C14	H13	67.0°	62.4°
H11	C13	C14	H12	172.3°	177.9°
H11	C13	C14	H13	52.9°	57.7°
H12	C14	C15	H14	174.6°	177.9°
H13	C14	C15	H14	55.1°	57.7°
H14	C15	O1	H21	59.2°	59.9°

Release date:	2023-07-05
Definition date:	2020-04-20
Last modified:	2023-06-30
Release status:	REL
Processing site:	PDBJ
Derived from:	7BX3