RDK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	doub	1.36Å	1.37Å	Aromatic
C14	C13	sing	1.40Å	1.42Å	Aromatic
C15	C16	sing	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.40Å	1.42Å	Aromatic
C12	N2	sing	1.31Å	1.33Å	Aromatic
C13	C18	sing	1.42Å	1.43Å	Aromatic
C16	C17	doub	1.36Å	1.37Å	Aromatic
N2	C11	doub	1.32Å	1.34Å	Aromatic
C18	C17	sing	1.40Å	1.42Å	Aromatic
C18	C10	doub	1.41Å	1.43Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C10	N1	sing	1.40Å	1.42Å
N1	C9	sing	1.35Å	1.36Å
C	C1	sing	1.53Å	1.54Å
C9	C1	sing	1.51Å	1.55Å
C9	O2	doub	1.21Å	1.22Å
C1	C2	sing	1.52Å	1.55Å
C1	C8	sing	1.50Å	1.53Å
C2	N	sing	1.48Å	1.47Å
N	S	sing	1.67Å	1.63Å
C8	C7	doub	1.39Å	1.40Å	Aromatic
C8	C3	sing	1.38Å	1.41Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C3	S	sing	1.77Å	1.75Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C6	CL	sing	1.74Å	1.74Å
C6	C5	doub	1.38Å	1.38Å	Aromatic
S	O1	doub	1.42Å	1.43Å
S	O	doub	1.42Å	1.43Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
N	H7	sing	0.97Å	1.00Å
C2	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C11	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C13	120.6°	119.5°
C14	C15	C16	120.6°	121.1°
C14	C15	H5	119.7°	119.5°
C15	C14	H14	119.7°	120.2°
C14	C13	C12	123.2°	122.0°
C14	C13	C18	119.1°	119.3°
C13	C14	H14	119.7°	120.3°
C15	C16	C17	120.6°	120.9°
C16	C15	H5	119.7°	119.4°
C15	C16	H13	119.7°	119.6°
C13	C12	N2	124.2°	120.2°
C12	C13	C18	117.7°	118.7°
C13	C12	H15	117.9°	119.9°
C12	N2	C11	117.5°	122.9°
N2	C12	H15	117.9°	119.9°
C13	C18	C17	118.1°	119.6°
C13	C18	C10	118.1°	118.2°
C16	C17	C18	121.0°	119.5°
C16	C17	H6	119.5°	120.2°
C17	C16	H13	119.7°	119.5°
N2	C11	C10	125.1°	121.6°
N2	C11	H16	117.4°	119.2°
C17	C18	C10	123.8°	122.2°
C18	C17	H6	119.5°	120.3°
C18	C10	C11	117.4°	118.4°
C18	C10	N1	119.0°	120.8°
C11	C10	N1	123.5°	120.8°
C10	C11	H16	117.5°	119.2°
C10	N1	C9	127.1°	120.0°
C10	N1	H1	116.4°	120.0°
N1	C9	C1	116.6°	120.0°
N1	C9	O2	123.1°	120.0°
C9	N1	H1	116.4°	120.0°
C	C1	C9	108.8°	108.5°
C	C1	C2	109.3°	108.5°
C	C1	C8	109.0°	108.6°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.4°
C1	C9	O2	120.3°	120.0°
C9	C1	C2	108.8°	108.6°
C9	C1	C8	109.1°	108.6°
C2	C1	C8	111.8°	114.0°
C1	C2	N	108.1°	109.1°
C1	C2	H8	109.8°	109.6°
C1	C2	H9	109.8°	109.5°
C1	C8	C7	118.6°	117.3°
C1	C8	C3	123.7°	123.9°
C2	N	S	113.3°	115.3°
C2	N	H7	108.5°	122.4°
N	C2	H8	109.8°	109.6°
N	C2	H9	109.8°	109.5°
N	S	C3	102.2°	104.8°
N	S	O1	107.9°	106.8°
N	S	O	108.1°	106.8°
S	N	H7	108.5°	122.3°
C7	C8	C3	117.6°	118.7°
C8	C7	C6	119.8°	120.7°
C8	C7	H4	120.1°	119.6°
C8	C3	S	120.6°	120.5°
C8	C3	C4	121.8°	120.7°
C7	C6	CL	118.8°	119.9°
C7	C6	C5	122.1°	120.1°
C6	C7	H4	120.1°	119.6°
S	C3	C4	117.6°	118.8°
C3	S	O1	109.3°	106.8°
C3	S	O	109.2°	106.8°
C3	C4	C5	119.4°	120.2°
C3	C4	H2	120.3°	119.9°
CL	C6	C5	119.2°	120.0°
C6	C5	C4	119.2°	119.5°
C6	C5	H3	120.4°	120.3°
O1	S	O	118.9°	123.5°
C5	C4	H2	120.3°	119.9°
C4	C5	H3	120.4°	120.2°
H8	C2	H9	109.5°	109.6°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C13	H14	180.0°	179.9°
C14	C15	C16	H5	180.0°	180.0°
C15	C14	C13	C12	178.8°	180.0°
C15	C14	C13	C18	1.2°	0.0°
C14	C15	C16	C17	0.4°	0.0°
C14	C15	C16	H13	179.6°	179.9°
C13	C14	C15	C16	0.6°	0.1°
C14	C13	C12	C18	180.0°	180.0°
C14	C13	C12	N2	179.6°	179.7°
C14	C13	C18	C17	0.8°	0.0°
C14	C13	C18	C10	179.3°	179.9°
C13	C14	C15	H5	179.4°	179.9°
C14	C13	C12	H15	0.4°	0.0°
C15	C16	C17	H13	180.0°	180.0°
C15	C16	C17	C18	0.8°	0.0°
C15	C16	C17	H6	179.2°	180.0°
C16	C15	C14	H14	179.4°	180.0°
C13	C12	N2	H15	180.0°	179.7°
C13	C12	N2	C11	0.1°	0.3°
C12	C13	C18	C17	179.2°	180.0°
C12	C13	C18	C10	0.6°	0.0°
C12	C13	C14	H14	1.2°	0.0°
N2	C12	C13	C18	0.3°	0.3°
C12	N2	C11	C10	0.3°	0.1°
C12	N2	C11	H16	179.7°	180.0°
C13	C18	C17	C16	0.1°	0.0°
C13	C18	C17	C10	179.8°	179.9°
C13	C18	C10	C11	0.8°	0.2°
C13	C18	C10	N1	175.6°	180.0°
C13	C18	C17	H6	179.8°	180.0°
C18	C13	C14	H14	178.8°	180.0°
C18	C13	C12	H15	179.7°	180.0°
C16	C17	C18	H6	180.0°	180.0°
C16	C17	C18	C10	179.7°	180.0°
C17	C16	C15	H5	179.6°	180.0°
N2	C11	C10	C18	0.6°	0.2°
N2	C11	C10	H16	180.0°	180.0°
N2	C11	C10	N1	175.6°	180.0°
C11	N2	C12	H15	179.9°	180.0°
C17	C18	C10	C11	179.0°	179.7°
C17	C18	C10	N1	4.5°	0.0°
C18	C17	C16	H13	179.3°	180.0°
C18	C10	C11	N1	176.3°	179.7°
C18	C10	N1	C9	111.5°	155.5°
C18	C10	N1	H1	68.5°	24.7°
C10	C18	C17	H6	0.3°	0.0°
C18	C10	C11	H16	179.4°	179.7°
C11	C10	N1	C9	64.7°	24.8°
C11	C10	N1	H1	115.3°	155.0°
C10	N1	C9	H1	180.0°	179.8°
C10	N1	C9	C1	173.1°	174.2°
C10	N1	C9	O2	4.8°	5.8°
N1	C10	C11	H16	4.4°	0.0°
N1	C9	C1	C	44.4°	57.8°
N1	C9	C1	O2	178.0°	180.0°
N1	C9	C1	C2	74.6°	60.0°
N1	C9	C1	C8	163.2°	175.7°
C	C1	C9	C2	119.0°	117.7°
C	C1	C9	C8	118.8°	117.9°
C	C1	C9	O2	133.6°	122.2°
C	C1	C2	C8	120.8°	121.1°
C	C1	C2	N	175.0°	178.4°
C	C1	C8	C7	40.7°	33.4°
C	C1	C8	C3	143.2°	147.9°
C	C1	C2	H8	65.2°	61.7°
C	C1	C2	H9	55.2°	58.5°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	119.9°
C9	C1	C2	C8	120.5°	121.1°
C9	C1	C2	N	66.3°	63.9°
C9	C1	C8	C7	78.0°	84.5°
C9	C1	C8	C3	98.1°	94.3°
C1	C9	N1	H1	6.9°	5.6°
C9	C1	C2	H8	53.5°	56.1°
C9	C1	C2	H9	174.0°	176.3°
C9	C1	C	H10	180.0°	64.5°
C9	C1	C	H11	60.0°	175.4°
C9	C1	C	H12	60.0°	55.5°
O2	C9	C1	C2	107.4°	120.0°
O2	C9	C1	C8	14.8°	4.4°
O2	C9	N1	H1	175.2°	174.4°
C1	C2	N	H8	119.8°	120.0°
C1	C2	N	H9	119.8°	119.8°
C1	C2	N	S	75.2°	65.7°
C2	C1	C8	C7	161.7°	154.4°
C2	C1	C8	C3	22.3°	26.8°
C1	C2	N	H7	45.4°	114.6°
C1	C2	H8	H9	120.6°	120.1°
C2	C1	C	H10	61.3°	177.7°
C2	C1	C	H11	58.7°	57.6°
C2	C1	C	H12	178.7°	62.3°
C8	C1	C2	N	54.3°	57.3°
C1	C8	C7	C3	176.3°	178.8°
C1	C8	C7	C6	174.4°	177.8°
C1	C8	C3	S	6.4°	2.8°
C1	C8	C3	C4	174.0°	177.0°
C1	C8	C7	H4	5.6°	2.2°
C8	C1	C2	H8	174.1°	177.2°
C8	C1	C2	H9	65.5°	62.6°
C8	C1	C	H10	61.2°	53.3°
C8	C1	C	H11	178.8°	66.7°
C8	C1	C	H12	58.9°	173.3°
C2	N	S	H7	120.6°	179.7°
C2	N	S	C3	53.4°	39.3°
C2	N	S	O1	61.7°	73.8°
C2	N	S	O	168.6°	152.3°
N	C2	H8	H9	120.6°	120.2°
N	S	C3	C8	19.1°	7.6°
N	S	C3	O1	114.1°	113.1°
N	S	C3	O	114.3°	113.1°
N	S	C3	C4	161.3°	172.2°
N	S	O1	O	123.4°	124.2°
S	N	C2	H8	165.1°	174.4°
S	N	C2	H9	44.6°	54.2°
C8	C7	C6	H4	180.0°	180.0°
C7	C8	C3	S	177.5°	178.5°
C7	C8	C3	C4	2.2°	1.7°
C8	C7	C6	CL	179.6°	180.0°
C8	C7	C6	C5	0.2°	0.0°
C3	C8	C7	C6	1.9°	1.0°
C8	C3	S	C4	179.6°	179.8°
C8	C3	S	O1	95.0°	105.4°
C8	C3	S	O	133.4°	120.7°
C8	C3	C4	C5	0.7°	1.4°
C8	C3	C4	H2	179.3°	179.0°
C3	C8	C7	H4	178.1°	179.0°
C7	C6	CL	C5	179.8°	180.0°
C7	C6	C5	C4	1.3°	0.3°
C7	C6	C5	H3	178.7°	179.6°
C3	S	O1	O	126.2°	124.1°
S	C3	C4	C5	179.0°	178.8°
S	C3	C4	H2	1.0°	0.8°
C3	S	N	H7	67.1°	141.0°
C3	C4	C5	C6	1.1°	0.3°
C4	C3	S	O1	84.6°	74.8°
C4	C3	S	O	47.0°	59.1°
C3	C4	C5	H2	180.0°	179.6°
C3	C4	C5	H3	178.9°	179.8°
CL	C6	C5	C4	178.9°	179.6°
CL	C6	C5	H3	1.1°	0.5°
CL	C6	C7	H4	0.4°	0.0°
C6	C5	C4	H3	180.0°	179.9°
C6	C5	C4	H2	178.9°	180.0°
C5	C6	C7	H4	179.8°	180.0°
O1	S	N	H7	177.7°	105.9°
O	S	N	H7	48.0°	27.9°
H2	C4	C5	H3	1.1°	0.2°
H5	C15	C16	H13	0.4°	0.0°
H5	C15	C14	H14	0.6°	0.0°
H6	C17	C16	H13	0.8°	0.0°
H7	N	C2	H8	74.4°	5.3°
H7	N	C2	H9	165.2°	125.5°
H10	C	H11	H12	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-22
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GLW