WDB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C14	CL	sing	1.74Å	1.74Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C10	C15	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C9	C8	sing	1.51Å	1.49Å
C8	N1	sing	1.36Å	1.37Å
C8	N	doub	1.30Å	1.33Å
N1	C17	sing	1.35Å	1.37Å
N	C7	sing	1.36Å	1.39Å
C17	O1	doub	1.22Å	1.23Å
C17	C16	sing	1.47Å	1.47Å
C7	C16	doub	1.41Å	1.40Å	Aromatic
C7	C6	sing	1.39Å	1.40Å	Aromatic
C16	C5	sing	1.39Å	1.39Å	Aromatic
C6	C3	doub	1.39Å	1.40Å	Aromatic
C5	C4	doub	1.37Å	1.38Å	Aromatic
C3	C4	sing	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.47Å	1.47Å
C2	C1	doub	1.35Å	1.33Å
C1	C	sing	1.46Å	1.48Å
O	C	doub	1.22Å	1.30Å
C	O2	sing	1.35Å	1.22Å
O2	H1	sing	0.97Å	0.95Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
C2	H8	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	120.4°	120.0°
C12	C13	C14	118.6°	120.0°
C13	C12	H13	119.8°	120.0°
C12	C13	H14	120.7°	120.0°
C12	C11	C10	120.6°	120.0°
C12	C11	H12	119.7°	120.0°
C11	C12	H13	119.8°	120.0°
C13	C14	CL	119.3°	120.0°
C13	C14	C15	121.7°	120.0°
C14	C13	H14	120.7°	120.0°
C11	C10	C15	118.9°	120.0°
C11	C10	C9	120.8°	120.0°
C10	C11	H12	119.7°	120.0°
CL	C14	C15	119.0°	120.0°
C14	C15	C10	119.7°	120.0°
C14	C15	H15	120.1°	120.0°
C15	C10	C9	120.2°	120.0°
C10	C15	H15	120.2°	120.0°
C10	C9	C8	106.6°	109.4°
C10	C9	H10	110.2°	109.5°
C10	C9	H11	110.2°	109.4°
C9	C8	N1	118.0°	118.3°
C9	C8	N	118.2°	118.4°
C8	C9	H10	110.2°	109.5°
C8	C9	H11	110.2°	109.5°
N1	C8	N	123.7°	123.3°
C8	N1	C17	123.2°	120.6°
C8	N1	H7	118.4°	119.6°
C8	N	C7	117.2°	121.7°
N1	C17	O1	121.1°	121.3°
N1	C17	C16	114.8°	117.4°
C17	N1	H7	118.4°	119.7°
N	C7	C16	122.2°	119.0°
N	C7	C6	118.4°	121.5°
O1	C17	C16	124.1°	121.3°
C17	C16	C7	118.9°	117.9°
C17	C16	C5	121.0°	121.7°
C16	C7	C6	119.4°	119.5°
C7	C16	C5	120.1°	120.3°
C7	C6	C3	120.8°	119.4°
C7	C6	H4	119.6°	120.3°
C16	C5	C4	119.9°	119.9°
C16	C5	H3	120.1°	120.1°
C6	C3	C4	118.8°	120.4°
C6	C3	C2	120.1°	119.8°
C3	C6	H4	119.6°	120.3°
C5	C4	C3	121.1°	120.5°
C5	C4	H2	119.4°	119.8°
C4	C5	H3	120.1°	120.0°
C4	C3	C2	121.1°	119.8°
C3	C4	H2	119.5°	119.7°
C3	C2	C1	127.0°	120.0°
C3	C2	H8	116.5°	120.0°
C2	C1	C	122.5°	119.9°
C2	C1	H5	118.7°	120.0°
C1	C2	H8	116.5°	120.1°
C1	C	O	116.5°	120.1°
C1	C	O2	121.0°	120.0°
C	C1	H5	118.7°	120.0°
O	C	O2	122.5°	119.9°
C	O2	H1	109.5°	117.0°
H10	C9	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	H13	180.0°	180.0°
C12	C13	C14	H14	180.0°	179.9°
C13	C12	C11	C10	0.0°	0.0°
C12	C13	C14	CL	179.5°	180.0°
C12	C13	C14	C15	0.1°	0.1°
C13	C12	C11	H12	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.1°
C12	C11	C10	H12	180.0°	180.0°
C12	C11	C10	C15	0.1°	0.0°
C12	C11	C10	C9	179.1°	179.7°
C11	C12	C13	H14	180.0°	179.9°
C13	C14	CL	C15	179.6°	179.9°
C13	C14	C15	C10	0.2°	0.1°
C14	C13	C12	H13	180.0°	179.9°
C13	C14	C15	H15	179.8°	179.7°
C11	C10	C15	C14	0.2°	0.0°
C11	C10	C15	C9	179.2°	179.7°
C11	C10	C9	C8	100.0°	89.7°
C11	C10	C9	H10	140.5°	150.3°
C11	C10	C9	H11	19.6°	30.3°
C10	C11	C12	H13	180.0°	180.0°
C11	C10	C15	H15	179.8°	179.8°
CL	C14	C15	C10	179.4°	180.0°
CL	C14	C13	H14	0.5°	0.1°
CL	C14	C15	H15	0.6°	0.2°
C14	C15	C10	H15	180.0°	179.8°
C14	C15	C10	C9	179.0°	179.8°
C15	C14	C13	H14	179.9°	180.0°
C15	C10	C9	C8	79.2°	90.0°
C15	C10	C9	H10	40.3°	30.0°
C15	C10	C9	H11	161.2°	150.0°
C15	C10	C11	H12	179.9°	180.0°
C10	C9	C8	H10	119.6°	120.0°
C10	C9	C8	H11	119.6°	120.0°
C10	C9	C8	N1	88.8°	180.0°
C10	C9	C8	N	89.9°	0.0°
C10	C9	H10	H11	121.3°	119.9°
C9	C10	C11	H12	0.9°	0.3°
C9	C10	C15	H15	1.0°	0.1°
C9	C8	N1	N	178.7°	180.0°
C9	C8	N1	C17	178.1°	179.1°
C9	C8	N	C7	178.3°	180.0°
C9	C8	N1	H7	1.9°	1.0°
C8	C9	H10	H11	121.3°	120.1°
C8	N1	C17	H7	180.0°	180.0°
N1	C8	N	C7	0.4°	0.0°
C8	N1	C17	O1	179.7°	180.0°
C8	N1	C17	C16	0.3°	1.7°
N1	C8	C9	H10	30.7°	60.0°
N1	C8	C9	H11	151.6°	60.0°
N	C8	N1	C17	0.6°	0.9°
C8	N	C7	C16	0.0°	0.0°
C8	N	C7	C6	179.8°	179.2°
N	C8	N1	H7	179.4°	179.1°
N	C8	C9	H10	150.5°	120.0°
N	C8	C9	H11	29.6°	119.9°
N1	C17	O1	C16	180.0°	178.3°
N1	C17	C16	C7	0.1°	1.7°
N1	C17	C16	C5	179.5°	179.1°
N	C7	C16	C17	0.3°	0.8°
N	C7	C16	C6	179.8°	179.2°
N	C7	C16	C5	179.4°	180.0°
N	C7	C6	C3	179.7°	179.6°
N	C7	C6	H4	0.4°	0.3°
O1	C17	C16	C7	179.9°	180.0°
O1	C17	C16	C5	0.4°	0.8°
O1	C17	N1	H7	0.3°	0.1°
C17	C16	C7	C5	179.7°	179.2°
C17	C16	C7	C6	180.0°	180.0°
C17	C16	C5	C4	180.0°	179.7°
C17	C16	C5	H3	0.0°	0.3°
C16	C17	N1	H7	179.7°	178.3°
C16	C7	C6	C3	0.1°	0.5°
C7	C16	C5	C4	0.3°	0.5°
C7	C16	C5	H3	179.7°	179.5°
C16	C7	C6	H4	179.9°	179.4°
C6	C7	C16	C5	0.4°	0.8°
C7	C6	C3	H4	180.0°	179.9°
C7	C6	C3	C4	0.2°	0.1°
C7	C6	C3	C2	179.3°	179.7°
C16	C5	C4	H3	180.0°	180.0°
C16	C5	C4	C3	0.1°	0.1°
C16	C5	C4	H2	179.9°	180.0°
C6	C3	C4	C5	0.3°	0.4°
C6	C3	C4	C2	179.5°	179.7°
C6	C3	C2	C1	170.9°	179.7°
C6	C3	C4	H2	179.7°	179.7°
C6	C3	C2	H8	9.2°	0.3°
C5	C4	C3	H2	180.0°	179.9°
C5	C4	C3	C2	179.2°	180.0°
C4	C3	C2	C1	8.6°	0.0°
C3	C4	C5	H3	180.0°	180.0°
C4	C3	C6	H4	179.8°	180.0°
C4	C3	C2	H8	171.3°	179.9°
C3	C2	C1	H8	180.0°	180.0°
C3	C2	C1	C	151.2°	180.0°
C2	C3	C4	H2	0.9°	0.0°
C2	C3	C6	H4	0.7°	0.3°
C3	C2	C1	H5	28.8°	0.0°
C2	C1	C	H5	180.0°	179.9°
C2	C1	C	O	34.3°	0.0°
C2	C1	C	O2	145.6°	180.0°
C1	C	O	O2	179.9°	180.0°
C1	C	O2	H1	179.8°	179.9°
C	C1	C2	H8	28.8°	0.0°
O	C	O2	H1	0.0°	0.0°
O	C	C1	H5	145.8°	180.0°
O2	C	C1	H5	34.3°	0.1°
H2	C4	C5	H3	0.1°	0.0°
H5	C1	C2	H8	151.2°	179.9°
H12	C11	C12	H13	0.0°	0.0°
H13	C12	C13	H14	0.0°	0.0°

Release date:	2024-10-02
Definition date:	2023-09-29
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBJ
Derived from:	8WKG