A1B3X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.48Å
O	C1	doub	1.21Å	1.24Å
C1	N	sing	1.35Å	1.37Å
N	C2	sing	1.40Å	1.42Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.51Å	1.50Å
C8	C9	sing	1.54Å	1.54Å
N	C9	sing	1.47Å	1.47Å
C9	C10	sing	1.51Å	1.53Å
O1	C10	doub	1.21Å	1.22Å
C10	N1	sing	1.35Å	1.35Å
N1	C11	sing	1.47Å	1.47Å
C11	C12	sing	1.53Å	1.52Å
C12	C13	sing	1.53Å	1.53Å
C13	C14	sing	1.53Å	1.54Å
C14	C15	sing	1.51Å	1.52Å
N2	C15	sing	1.35Å	1.32Å
C15	O2	doub	1.21Å	1.24Å
C16	C14	sing	1.53Å	1.53Å
N1	C16	sing	1.47Å	1.47Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C8	H10	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
N2	H18	sing	0.97Å	1.00Å
N2	H17	sing	0.97Å	1.00Å
C14	H1	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C16	H20	sing	1.09Å	1.10Å
C9	H	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	O	121.3°	120.0°
C	C1	N	117.4°	120.0°
C1	C	H3	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H4	109.5°	109.5°
O	C1	N	121.1°	120.0°
C1	N	C2	129.3°	125.0°
C1	N	C9	120.5°	125.0°
N	C2	C3	130.1°	129.3°
N	C2	C7	109.2°	111.6°
C2	N	C9	110.1°	110.0°
C2	C3	C4	118.8°	120.3°
C3	C2	C7	120.7°	119.1°
C2	C3	H5	120.6°	119.9°
C3	C4	C5	120.8°	120.2°
C3	C4	H6	119.6°	119.9°
C4	C3	H5	120.6°	119.9°
C4	C5	C6	120.4°	119.8°
C5	C4	H6	119.6°	119.9°
C4	C5	H7	119.8°	120.1°
C5	C6	C7	119.7°	120.2°
C6	C5	H7	119.8°	120.1°
C5	C6	H8	120.1°	119.9°
C6	C7	C2	119.7°	120.4°
C6	C7	C8	129.7°	131.0°
C7	C6	H8	120.2°	119.9°
C2	C7	C8	110.6°	108.5°
C7	C8	C9	103.5°	104.6°
C7	C8	H10	110.9°	110.4°
C7	C8	H9	110.9°	110.4°
C8	C9	N	105.1°	105.2°
C8	C9	C10	111.3°	110.3°
C9	C8	H10	110.9°	110.4°
C9	C8	H9	110.9°	110.4°
C8	C9	H	109.2°	110.3°
N	C9	C10	111.7°	110.3°
N	C9	H	110.2°	110.4°
C9	C10	O1	120.7°	120.0°
C9	C10	N1	117.4°	120.0°
C10	C9	H	109.3°	110.3°
O1	C10	N1	121.9°	120.0°
C10	N1	C11	125.3°	120.6°
C10	N1	C16	121.0°	120.6°
N1	C11	C12	110.5°	108.8°
C11	N1	C16	113.7°	118.7°
N1	C11	H12	109.2°	109.6°
N1	C11	H11	109.2°	109.6°
C11	C12	C13	110.6°	109.3°
C11	C12	H13	109.2°	109.5°
C11	C12	H14	109.2°	109.6°
C12	C11	H12	109.2°	109.6°
C12	C11	H11	109.2°	109.6°
C12	C13	C14	111.3°	109.5°
C12	C13	H15	109.0°	109.4°
C12	C13	H16	109.0°	109.4°
C13	C12	H13	109.2°	109.5°
C13	C12	H14	109.2°	109.5°
C13	C14	C15	111.2°	109.5°
C13	C14	C16	110.2°	109.3°
C14	C13	H15	109.0°	109.4°
C14	C13	H16	109.0°	109.5°
C13	C14	H1	108.4°	109.5°
C14	C15	N2	115.6°	120.0°
C14	C15	O2	121.0°	120.0°
C15	C14	C16	109.9°	109.5°
C15	C14	H1	108.7°	109.5°
N2	C15	O2	123.5°	120.0°
C15	N2	H18	120.0°	120.0°
C15	N2	H17	120.0°	120.0°
C14	C16	N1	109.5°	108.8°
C16	C14	H1	108.5°	109.5°
C14	C16	H19	109.5°	109.6°
C14	C16	H20	109.5°	109.6°
N1	C16	H19	109.5°	109.6°
N1	C16	H20	109.5°	109.6°
H10	C8	H9	109.5°	110.4°
H15	C13	H16	109.5°	109.5°
H18	N2	H17	120.0°	120.0°
H13	C12	H14	109.5°	109.5°
H12	C11	H11	109.5°	109.7°
H19	C16	H20	109.5°	109.7°
H3	C	H2	109.5°	109.5°
H3	C	H4	109.5°	109.4°
H2	C	H4	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	O	N	175.9°	179.9°
C	C1	N	C2	6.8°	175.5°
C	C1	N	C9	176.1°	4.8°
C1	C	H3	H2	120.0°	120.1°
C1	C	H3	H4	120.0°	119.9°
C1	C	H2	H4	120.0°	120.0°
O	C1	N	C2	177.2°	4.6°
O	C1	N	C9	0.1°	175.1°
O	C1	C	H3	0.0°	174.8°
O	C1	C	H2	120.0°	54.8°
O	C1	C	H4	120.0°	65.3°
C1	N	C2	C9	177.3°	179.8°
C1	N	C2	C3	9.1°	0.0°
C1	N	C2	C7	170.6°	179.7°
C1	N	C9	C8	166.0°	179.7°
C1	N	C9	C10	73.2°	61.3°
C1	N	C9	H	48.4°	60.8°
N	C1	C	H3	176.0°	5.1°
N	C1	C	H2	63.9°	125.1°
N	C1	C	H4	56.0°	114.8°
N	C2	C3	C7	179.7°	179.7°
N	C2	C3	C4	179.5°	179.7°
N	C2	C7	C6	179.5°	179.9°
N	C2	C7	C8	1.4°	0.0°
C2	N	C9	C8	11.6°	0.0°
C2	N	C9	C10	109.2°	118.9°
C2	N	C9	H	129.2°	119.0°
N	C2	C3	H5	0.5°	0.0°
C2	C3	C4	H5	180.0°	179.8°
C2	C3	C4	C5	0.4°	0.5°
C3	C2	C7	C6	0.2°	0.3°
C3	C2	C7	C8	178.4°	179.8°
C3	C2	N	C9	173.6°	179.8°
C2	C3	C4	H6	179.6°	179.8°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	C6	0.5°	0.3°
C4	C3	C2	C7	0.2°	0.5°
C3	C4	C5	H7	179.6°	179.7°
C4	C5	C6	H7	180.0°	180.0°
C4	C5	C6	C7	0.4°	0.1°
C4	C5	C6	H8	179.6°	180.0°
C5	C4	C3	H5	179.7°	179.7°
C5	C6	C7	H8	180.0°	179.9°
C5	C6	C7	C2	0.3°	0.1°
C5	C6	C7	C8	178.1°	180.0°
C6	C5	C4	H6	179.5°	180.0°
C6	C7	C2	C8	178.2°	179.9°
C6	C7	C8	C9	173.8°	179.9°
C7	C6	C5	H7	179.6°	180.0°
C6	C7	C8	H10	54.7°	61.1°
C6	C7	C8	H9	67.2°	61.2°
C2	C7	C8	C9	8.3°	0.0°
C7	C2	N	C9	6.7°	0.0°
C2	C7	C6	H8	179.7°	180.0°
C2	C7	C8	H10	127.3°	118.8°
C2	C7	C8	H9	110.8°	118.8°
C7	C2	C3	H5	179.8°	179.7°
C7	C8	C9	H10	119.1°	118.8°
C7	C8	C9	H9	119.0°	118.8°
C7	C8	C9	N	11.6°	0.0°
C7	C8	C9	C10	109.4°	118.9°
C8	C7	C6	H8	1.9°	0.1°
C7	C8	H10	H9	122.7°	122.4°
C7	C8	C9	H	129.8°	119.0°
C8	C9	N	C10	120.8°	118.9°
C8	C9	N	H	117.6°	119.0°
C8	C9	C10	H	120.7°	122.1°
C8	C9	C10	O1	98.8°	100.0°
C8	C9	C10	N1	79.0°	80.1°
C9	C8	H10	H9	122.8°	122.4°
N	C9	C10	H	122.2°	122.2°
N	C9	C10	O1	18.3°	15.8°
N	C9	C10	N1	163.9°	164.2°
N	C9	C8	H10	130.7°	118.8°
N	C9	C8	H9	107.4°	118.8°
C9	C10	O1	N1	177.7°	180.0°
C9	C10	N1	C11	2.2°	0.1°
C9	C10	N1	C16	177.8°	179.7°
C10	C9	C8	H10	9.6°	0.1°
C10	C9	C8	H9	131.5°	122.3°
O1	C10	N1	C11	180.0°	180.0°
O1	C10	N1	C16	0.1°	0.2°
O1	C10	C9	H	140.5°	137.9°
C10	N1	C11	C16	179.9°	179.8°
C10	N1	C11	C12	120.9°	126.2°
C10	N1	C16	C14	120.4°	126.1°
C10	N1	C11	H12	119.0°	114.1°
C10	N1	C11	H11	0.7°	6.4°
C10	N1	C16	H19	119.6°	6.4°
C10	N1	C16	H20	0.4°	114.0°
N1	C10	C9	H	41.7°	42.0°
N1	C11	C12	H12	120.2°	119.8°
N1	C11	C12	H11	120.2°	119.8°
N1	C11	C12	C13	54.5°	54.6°
C11	N1	C16	C14	59.5°	53.7°
N1	C11	C12	H13	174.7°	65.3°
N1	C11	C12	H14	65.7°	174.6°
N1	C11	H12	H11	119.5°	120.4°
C11	N1	C16	H19	60.5°	173.4°
C11	N1	C16	H20	179.5°	66.2°
C11	C12	C13	H13	120.2°	119.9°
C11	C12	C13	H14	120.2°	120.0°
C11	C12	C13	C14	53.5°	61.4°
C12	C11	N1	C16	59.1°	53.6°
C11	C12	C13	H15	66.8°	178.7°
C11	C12	C13	H16	173.7°	58.7°
C11	C12	H13	H14	119.5°	120.1°
C12	C11	H12	H11	119.5°	120.3°
C12	C13	C14	H15	120.3°	120.0°
C12	C13	C14	H16	120.3°	120.0°
C12	C13	C14	C15	176.3°	178.7°
C12	C13	C14	C16	54.2°	61.4°
C12	C13	H15	H16	119.2°	119.9°
C12	C13	C14	H1	64.3°	58.6°
C13	C12	H13	H14	119.4°	120.1°
C13	C12	C11	H12	65.7°	65.2°
C13	C12	C11	H11	174.7°	174.4°
C13	C14	C15	C16	122.3°	119.8°
C13	C14	C15	H1	119.2°	120.1°
C13	C14	C15	N2	109.8°	60.0°
C13	C14	C15	O2	70.7°	120.0°
C13	C14	C16	H1	118.5°	120.0°
C13	C14	C16	N1	55.9°	54.7°
C14	C13	H15	H16	119.2°	120.0°
C14	C13	C12	H13	173.7°	58.6°
C14	C13	C12	H14	66.7°	178.6°
C13	C14	C16	H19	64.1°	174.5°
C13	C14	C16	H20	175.9°	65.1°
C14	C15	N2	O2	179.5°	180.0°
C15	C14	C16	H1	118.7°	120.1°
C15	C14	C16	N1	178.7°	174.6°
C15	C14	C13	H15	56.1°	58.7°
C15	C14	C13	H16	63.4°	61.3°
C14	C15	N2	H18	179.5°	180.0°
C14	C15	N2	H17	0.5°	0.0°
C15	C14	C16	H19	58.7°	65.6°
C15	C14	C16	H20	61.3°	54.8°
N2	C15	C14	C16	127.9°	179.8°
C15	N2	H18	H17	180.0°	180.0°
N2	C15	C14	H1	9.4°	60.1°
O2	C15	C14	C16	51.5°	0.1°
O2	C15	N2	H18	0.0°	0.0°
O2	C15	N2	H17	180.0°	179.9°
O2	C15	C14	H1	170.1°	120.0°
C14	C16	N1	H19	120.0°	119.8°
C14	C16	N1	H20	120.0°	119.9°
C16	C14	C13	H15	66.0°	178.6°
C16	C14	C13	H16	174.5°	58.6°
C14	C16	H19	H20	120.0°	120.4°
N1	C16	C14	H1	62.6°	65.3°
C16	N1	C11	H12	61.1°	66.1°
C16	N1	C11	H11	179.3°	173.4°
N1	C16	H19	H20	120.0°	120.3°
H6	C4	C5	H7	0.5°	0.1°
H6	C4	C3	H5	0.3°	0.0°
H7	C5	C6	H8	0.4°	0.0°
H10	C8	C9	H	111.1°	122.2°
H9	C8	C9	H	10.8°	0.2°
H15	C13	C14	H1	175.4°	61.4°
H15	C13	C12	H13	53.4°	61.4°
H15	C13	C12	H14	173.0°	58.6°
H16	C13	C14	H1	55.9°	178.6°
H16	C13	C12	H13	66.1°	178.6°
H16	C13	C12	H14	53.5°	61.4°
H1	C14	C16	H19	177.4°	54.5°
H1	C14	C16	H20	57.4°	174.9°
H13	C12	C11	H12	54.5°	174.9°
H13	C12	C11	H11	65.1°	54.5°
H14	C12	C11	H12	174.2°	54.8°
H14	C12	C11	H11	54.5°	65.6°
H3	C	H2	H4	120.0°	119.9°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I5G